id	sid	tid	token	lemma	pos
eurjchem-2413	1	1	qsar	qsar	PROPN
eurjchem-2413	1	2	study	study	NOUN
eurjchem-2413	1	3	of	of	ADP
eurjchem-2413	1	4	benzofuran	benzofuran	ADJ
eurjchem-2413	1	5	and	and	CCONJ
eurjchem-2413	1	6	indole	indole	ADJ
eurjchem-2413	1	7	derivatives	derivative	NOUN
eurjchem-2413	1	8	to	to	PART
eurjchem-2413	1	9	predict	predict	VERB
eurjchem-2413	1	10	new	new	ADJ
eurjchem-2413	1	11	compounds	compound	NOUN
eurjchem-2413	1	12	as	as	ADP
eurjchem-2413	1	13	histone	histone	NOUN
eurjchem-2413	1	14	lysine	lysine	NOUN
eurjchem-2413	1	15	methyl	methyl	NOUN
eurjchem-2413	1	16	transferase	transferase	NOUN
eurjchem-2413	1	17	inhibitors	inhibitor	NOUN
eurjchem-2413	1	18	european	european	PROPN
eurjchem-2413	1	19	journal	journal	PROPN
eurjchem-2413	1	20	of	of	ADP
eurjchem-2413	1	21	chemistry	chemistry	NOUN
eurjchem-2413	1	22	14	14	NUM
eurjchem-2413	1	23	(	(	PUNCT
eurjchem-2413	1	24	2	2	NUM
eurjchem-2413	1	25	)	)	PUNCT
eurjchem-2413	1	26	(	(	PUNCT
eurjchem-2413	1	27	2023	2023	NUM
eurjchem-2413	1	28	)	)	PUNCT
eurjchem-2413	1	29	231	231	NUM
eurjchem-2413	1	30	-	-	SYM
eurjchem-2413	1	31	245	245	NUM
eurjchem-2413	1	32	european	european	ADJ
eurjchem-2413	1	33	journal	journal	PROPN
eurjchem-2413	1	34	of	of	ADP
eurjchem-2413	1	35	chemistry	chemistry	NOUN
eurjchem-2413	1	36	issn	issn	VERB
eurjchem-2413	1	37	2153	2153	NUM
eurjchem-2413	1	38	-	-	SYM
eurjchem-2413	1	39	2249	2249	NUM
eurjchem-2413	1	40	(	(	PUNCT
eurjchem-2413	1	41	print	print	NOUN
eurjchem-2413	1	42	)	)	PUNCT
eurjchem-2413	1	43	/	/	PUNCT
eurjchem-2413	1	44	issn	issn	PROPN
eurjchem-2413	1	45	2153	2153	NUM
eurjchem-2413	1	46	-	-	SYM
eurjchem-2413	1	47	2257	2257	NUM
eurjchem-2413	1	48	(	(	PUNCT
eurjchem-2413	1	49	online	online	ADJ
eurjchem-2413	1	50	)	)	PUNCT
eurjchem-2413	1	51	–	–	PUNCT
eurjchem-2413	2	1	copyright	copyright	NOUN
eurjchem-2413	2	2	©	©	PROPN
eurjchem-2413	2	3	2023	2023	NUM
eurjchem-2413	2	4	the	the	DET
eurjchem-2413	2	5	authors	author	NOUN
eurjchem-2413	2	6	–	–	PUNCT
eurjchem-2413	2	7	atlanta	atlanta	PROPN
eurjchem-2413	2	8	publishing	publishing	PROPN
eurjchem-2413	2	9	house	house	PROPN
eurjchem-2413	2	10	llc	llc	PROPN
eurjchem-2413	2	11	–	–	PUNCT
eurjchem-2413	2	12	printed	print	VERB
eurjchem-2413	2	13	in	in	ADP
eurjchem-2413	2	14	the	the	DET
eurjchem-2413	2	15	usa	usa	PROPN
eurjchem-2413	2	16	.	.	PUNCT
eurjchem-2413	3	1	this	this	DET
eurjchem-2413	3	2	work	work	NOUN
eurjchem-2413	3	3	is	be	AUX
eurjchem-2413	3	4	published	publish	VERB
eurjchem-2413	3	5	and	and	CCONJ
eurjchem-2413	3	6	licensed	license	VERB
eurjchem-2413	3	7	by	by	ADP
eurjchem-2413	3	8	atlanta	atlanta	PROPN
eurjchem-2413	3	9	publishing	publishing	PROPN
eurjchem-2413	3	10	house	house	PROPN
eurjchem-2413	3	11	llc	llc	PROPN
eurjchem-2413	3	12	–	–	PUNCT
eurjchem-2413	3	13	cc	cc	PROPN
eurjchem-2413	3	14	by	by	ADP
eurjchem-2413	3	15	nc	nc	PROPN
eurjchem-2413	3	16	–	–	PUNCT
eurjchem-2413	3	17	some	some	DET
eurjchem-2413	3	18	rights	right	NOUN
eurjchem-2413	3	19	reserved	reserve	VERB
eurjchem-2413	3	20	.	.	PUNCT
eurjchem-2413	4	1	https://dx.doi.org/10.5155/eurjchem.14.2.231-245.2413	https://dx.doi.org/10.5155/eurjchem.14.2.231-245.2413	ADJ
eurjchem-2413	4	2	european	european	PROPN
eurjchem-2413	4	3	journal	journal	PROPN
eurjchem-2413	4	4	of	of	ADP
eurjchem-2413	4	5	chemistry	chemistry	NOUN
eurjchem-2413	4	6	view	view	NOUN
eurjchem-2413	4	7	journal	journal	PROPN
eurjchem-2413	4	8	online	online	PROPN
eurjchem-2413	4	9	view	view	NOUN
eurjchem-2413	4	10	article	article	NOUN
eurjchem-2413	4	11	online	online	PROPN
eurjchem-2413	4	12	qsar	qsar	PROPN
eurjchem-2413	4	13	study	study	NOUN
eurjchem-2413	4	14	of	of	ADP
eurjchem-2413	4	15	benzofuran	benzofuran	ADJ
eurjchem-2413	4	16	and	and	CCONJ
eurjchem-2413	4	17	indole	indole	ADJ
eurjchem-2413	4	18	derivatives	derivative	NOUN
eurjchem-2413	4	19	to	to	PART
eurjchem-2413	4	20	predict	predict	VERB
eurjchem-2413	4	21	new	new	ADJ
eurjchem-2413	4	22	compounds	compound	NOUN
eurjchem-2413	4	23	as	as	ADP
eurjchem-2413	4	24	histone	histone	NOUN
eurjchem-2413	4	25	lysine	lysine	NOUN
eurjchem-2413	4	26	methyl	methyl	NOUN
eurjchem-2413	4	27	transferase	transferase	NOUN
eurjchem-2413	4	28	inhibitors	inhibitor	NOUN
eurjchem-2413	4	29	kaushik	kaushik	PROPN
eurjchem-2413	4	30	sarkar	sarkar	PROPN
eurjchem-2413	4	31	,	,	PUNCT
eurjchem-2413	4	32	sraboni	sraboni	PROPN
eurjchem-2413	4	33	ghosh	ghosh	PROPN
eurjchem-2413	4	34	and	and	CCONJ
eurjchem-2413	4	35	rajesh	rajesh	PROPN
eurjchem-2413	4	36	kumar	kumar	PROPN
eurjchem-2413	4	37	das	das	PROPN
eurjchem-2413	4	38	*	*	PROPN
eurjchem-2413	4	39	department	department	PROPN
eurjchem-2413	4	40	of	of	ADP
eurjchem-2413	4	41	chemistry	chemistry	NOUN
eurjchem-2413	4	42	,	,	PUNCT
eurjchem-2413	4	43	university	university	NOUN
eurjchem-2413	4	44	of	of	ADP
eurjchem-2413	4	45	north	north	PROPN
eurjchem-2413	4	46	bengal	bengal	ADJ
eurjchem-2413	4	47	,	,	PUNCT
eurjchem-2413	4	48	darjeeling	darjeeling	NOUN
eurjchem-2413	4	49	,	,	PUNCT
eurjchem-2413	4	50	734013	734013	NUM
eurjchem-2413	4	51	,	,	PUNCT
eurjchem-2413	4	52	india	india	PROPN
eurjchem-2413	4	53	*	*	PUNCT
eurjchem-2413	4	54	corresponding	correspond	VERB
eurjchem-2413	4	55	author	author	NOUN
eurjchem-2413	4	56	at	at	ADP
eurjchem-2413	4	57	:	:	PUNCT
eurjchem-2413	4	58	department	department	NOUN
eurjchem-2413	4	59	of	of	ADP
eurjchem-2413	4	60	chemistry	chemistry	NOUN
eurjchem-2413	4	61	,	,	PUNCT
eurjchem-2413	4	62	university	university	NOUN
eurjchem-2413	4	63	of	of	ADP
eurjchem-2413	4	64	north	north	PROPN
eurjchem-2413	4	65	bengal	bengal	ADJ
eurjchem-2413	4	66	,	,	PUNCT
eurjchem-2413	4	67	darjeeling	darjeeling	NOUN
eurjchem-2413	4	68	,	,	PUNCT
eurjchem-2413	4	69	734013	734013	NUM
eurjchem-2413	4	70	,	,	PUNCT
eurjchem-2413	4	71	india	india	PROPN
eurjchem-2413	4	72	.	.	PUNCT
eurjchem-2413	5	1	e	e	X
eurjchem-2413	5	2	-	-	NOUN
eurjchem-2413	5	3	mail	mail	NOUN
eurjchem-2413	5	4	:	:	PUNCT
eurjchem-2413	5	5	rajeshnbu@gmail.com	rajeshnbu@gmail.com	X
eurjchem-2413	5	6	(	(	PUNCT
eurjchem-2413	5	7	r.k	r.k	PROPN
eurjchem-2413	5	8	.	.	PROPN
eurjchem-2413	5	9	das	das	PROPN
eurjchem-2413	5	10	)	)	PUNCT
eurjchem-2413	5	11	.	.	PUNCT
eurjchem-2413	6	1	10.5155	10.5155	NUM
eurjchem-2413	6	2	/	/	SYM
eurjchem-2413	6	3	eurjchem.14.2.231	eurjchem.14.2.231	NOUN
eurjchem-2413	6	4	-	-	SYM
eurjchem-2413	6	5	245.2413	245.2413	NUM
eurjchem-2413	6	6	received	receive	VERB
eurjchem-2413	6	7	:	:	PUNCT
eurjchem-2413	6	8	27	27	NUM
eurjchem-2413	6	9	december	december	PROPN
eurjchem-2413	6	10	2022	2022	NUM
eurjchem-2413	6	11	received	receive	VERB
eurjchem-2413	6	12	in	in	ADP
eurjchem-2413	6	13	revised	revise	VERB
eurjchem-2413	6	14	form	form	NOUN
eurjchem-2413	6	15	:	:	PUNCT
eurjchem-2413	6	16	03	03	NUM
eurjchem-2413	6	17	february	february	NOUN
eurjchem-2413	6	18	2023	2023	NUM
eurjchem-2413	6	19	accepted	accept	VERB
eurjchem-2413	6	20	:	:	PUNCT
eurjchem-2413	6	21	21	21	NUM
eurjchem-2413	6	22	february	february	NOUN
eurjchem-2413	6	23	2023	2023	NUM
eurjchem-2413	6	24	published	publish	VERB
eurjchem-2413	6	25	online	online	ADV
eurjchem-2413	6	26	:	:	PUNCT
eurjchem-2413	6	27	30	30	NUM
eurjchem-2413	6	28	june	june	PROPN
eurjchem-2413	6	29	2023	2023	NUM
eurjchem-2413	6	30	printed	print	VERB
eurjchem-2413	6	31	:	:	PUNCT
eurjchem-2413	6	32	30	30	NUM
eurjchem-2413	6	33	june	june	PROPN
eurjchem-2413	6	34	2023	2023	NUM
eurjchem-2413	6	35	initiation	initiation	NOUN
eurjchem-2413	6	36	and	and	CCONJ
eurjchem-2413	6	37	progression	progression	NOUN
eurjchem-2413	6	38	of	of	ADP
eurjchem-2413	6	39	several	several	ADJ
eurjchem-2413	6	40	diseases	disease	NOUN
eurjchem-2413	6	41	by	by	ADP
eurjchem-2413	6	42	post	post	ADJ
eurjchem-2413	6	43	-	-	ADJ
eurjchem-2413	6	44	translational	translational	ADJ
eurjchem-2413	6	45	histone	histone	NOUN
eurjchem-2413	6	46	modifications	modification	NOUN
eurjchem-2413	6	47	are	be	AUX
eurjchem-2413	6	48	considered	consider	VERB
eurjchem-2413	6	49	a	a	DET
eurjchem-2413	6	50	worldwide	worldwide	ADJ
eurjchem-2413	6	51	problem	problem	NOUN
eurjchem-2413	6	52	.	.	PUNCT
eurjchem-2413	7	1	enhancer	enhancer	NOUN
eurjchem-2413	7	2	of	of	ADP
eurjchem-2413	7	3	zeste	zeste	NOUN
eurjchem-2413	7	4	homologue	homologue	NOUN
eurjchem-2413	7	5	2	2	NUM
eurjchem-2413	7	6	(	(	PUNCT
eurjchem-2413	7	7	ezh2	ezh2	PROPN
eurjchem-2413	7	8	)	)	PUNCT
eurjchem-2413	7	9	,	,	PUNCT
eurjchem-2413	7	10	which	which	PRON
eurjchem-2413	7	11	belongs	belong	VERB
eurjchem-2413	7	12	to	to	ADP
eurjchem-2413	7	13	the	the	DET
eurjchem-2413	7	14	histone	histone	NOUN
eurjchem-2413	7	15	-	-	PUNCT
eurjchem-2413	7	16	lysine	lysine	NOUN
eurjchem-2413	7	17	n	n	CCONJ
eurjchem-2413	7	18	-	-	PUNCT
eurjchem-2413	7	19	methyl	methyl	NOUN
eurjchem-2413	7	20	transferase	transferase	NOUN
eurjchem-2413	7	21	(	(	PUNCT
eurjchem-2413	7	22	hkmt	hkmt	NOUN
eurjchem-2413	7	23	)	)	PUNCT
eurjchem-2413	7	24	family	family	NOUN
eurjchem-2413	7	25	,	,	PUNCT
eurjchem-2413	7	26	has	have	AUX
eurjchem-2413	7	27	been	be	AUX
eurjchem-2413	7	28	emphasised	emphasise	VERB
eurjchem-2413	7	29	as	as	ADP
eurjchem-2413	7	30	a	a	DET
eurjchem-2413	7	31	promising	promising	ADJ
eurjchem-2413	7	32	target	target	NOUN
eurjchem-2413	7	33	for	for	ADP
eurjchem-2413	7	34	cancer	cancer	NOUN
eurjchem-2413	7	35	therapy	therapy	NOUN
eurjchem-2413	7	36	.	.	PUNCT
eurjchem-2413	8	1	it	it	PRON
eurjchem-2413	8	2	is	be	AUX
eurjchem-2413	8	3	a	a	DET
eurjchem-2413	8	4	major	major	ADJ
eurjchem-2413	8	5	challenge	challenge	NOUN
eurjchem-2413	8	6	for	for	ADP
eurjchem-2413	8	7	the	the	DET
eurjchem-2413	8	8	scientific	scientific	ADJ
eurjchem-2413	8	9	community	community	NOUN
eurjchem-2413	8	10	to	to	PART
eurjchem-2413	8	11	find	find	VERB
eurjchem-2413	8	12	novel	novel	ADJ
eurjchem-2413	8	13	approaches	approach	NOUN
eurjchem-2413	8	14	to	to	ADP
eurjchem-2413	8	15	treating	treat	VERB
eurjchem-2413	8	16	this	this	DET
eurjchem-2413	8	17	disease	disease	NOUN
eurjchem-2413	8	18	.	.	PUNCT
eurjchem-2413	9	1	in	in	ADP
eurjchem-2413	9	2	this	this	DET
eurjchem-2413	9	3	study	study	NOUN
eurjchem-2413	9	4	,	,	PUNCT
eurjchem-2413	9	5	a	a	DET
eurjchem-2413	9	6	series	series	NOUN
eurjchem-2413	9	7	of	of	ADP
eurjchem-2413	9	8	51	51	NUM
eurjchem-2413	9	9	derivatives	derivative	NOUN
eurjchem-2413	9	10	of	of	ADP
eurjchem-2413	9	11	the	the	DET
eurjchem-2413	9	12	benzofuran	benzofuran	ADJ
eurjchem-2413	9	13	and	and	CCONJ
eurjchem-2413	9	14	indole	indole	NOUN
eurjchem-2413	9	15	families	family	NOUN
eurjchem-2413	9	16	,	,	PUNCT
eurjchem-2413	9	17	previously	previously	ADV
eurjchem-2413	9	18	experimentally	experimentally	ADV
eurjchem-2413	9	19	evaluated	evaluate	VERB
eurjchem-2413	9	20	against	against	ADP
eurjchem-2413	9	21	hkmt	hkmt	NOUN
eurjchem-2413	9	22	,	,	PUNCT
eurjchem-2413	9	23	was	be	AUX
eurjchem-2413	9	24	used	use	VERB
eurjchem-2413	9	25	to	to	PART
eurjchem-2413	9	26	develop	develop	VERB
eurjchem-2413	9	27	the	the	DET
eurjchem-2413	9	28	best	good	ADJ
eurjchem-2413	9	29	model	model	NOUN
eurjchem-2413	9	30	with	with	ADP
eurjchem-2413	9	31	promising	promising	ADJ
eurjchem-2413	9	32	anticancer	anticancer	NOUN
eurjchem-2413	9	33	activity	activity	NOUN
eurjchem-2413	9	34	.	.	PUNCT
eurjchem-2413	10	1	the	the	DET
eurjchem-2413	10	2	multiple	multiple	ADJ
eurjchem-2413	10	3	linear	linear	ADJ
eurjchem-2413	10	4	regression	regression	NOUN
eurjchem-2413	10	5	(	(	PUNCT
eurjchem-2413	10	6	mlr	mlr	NOUN
eurjchem-2413	10	7	)	)	PUNCT
eurjchem-2413	10	8	method	method	NOUN
eurjchem-2413	10	9	,	,	PUNCT
eurjchem-2413	10	10	implemented	implement	VERB
eurjchem-2413	10	11	in	in	ADP
eurjchem-2413	10	12	qsarins	qsarin	NOUN
eurjchem-2413	10	13	software	software	NOUN
eurjchem-2413	10	14	,	,	PUNCT
eurjchem-2413	10	15	was	be	AUX
eurjchem-2413	10	16	used	use	VERB
eurjchem-2413	10	17	with	with	ADP
eurjchem-2413	10	18	a	a	DET
eurjchem-2413	10	19	genetic	genetic	ADJ
eurjchem-2413	10	20	algorithm	algorithm	NOUN
eurjchem-2413	10	21	for	for	ADP
eurjchem-2413	10	22	variable	variable	ADJ
eurjchem-2413	10	23	selection	selection	NOUN
eurjchem-2413	10	24	.	.	PUNCT
eurjchem-2413	11	1	according	accord	VERB
eurjchem-2413	11	2	to	to	ADP
eurjchem-2413	11	3	qsarins	qsarin	NOUN
eurjchem-2413	11	4	,	,	PUNCT
eurjchem-2413	11	5	the	the	DET
eurjchem-2413	11	6	model	model	NOUN
eurjchem-2413	11	7	with	with	ADP
eurjchem-2413	11	8	two	two	NUM
eurjchem-2413	11	9	descriptors	descriptor	NOUN
eurjchem-2413	11	10	(	(	PUNCT
eurjchem-2413	11	11	minhbint4	minhbint4	X
eurjchem-2413	11	12	and	and	CCONJ
eurjchem-2413	11	13	wlambdal.unity	wlambdal.unity	NOUN
eurjchem-2413	11	14	)	)	PUNCT
eurjchem-2413	11	15	was	be	AUX
eurjchem-2413	11	16	found	find	VERB
eurjchem-2413	11	17	to	to	PART
eurjchem-2413	11	18	be	be	AUX
eurjchem-2413	11	19	the	the	DET
eurjchem-2413	11	20	best	good	ADJ
eurjchem-2413	11	21	and	and	CCONJ
eurjchem-2413	11	22	its	its	PRON
eurjchem-2413	11	23	parameters	parameter	NOUN
eurjchem-2413	11	24	fit	fit	VERB
eurjchem-2413	11	25	well	well	ADV
eurjchem-2413	11	26	,	,	PUNCT
eurjchem-2413	11	27	and	and	CCONJ
eurjchem-2413	11	28	its	its	PRON
eurjchem-2413	11	29	validation	validation	NOUN
eurjchem-2413	11	30	was	be	AUX
eurjchem-2413	11	31	well	well	ADV
eurjchem-2413	11	32	established	establish	VERB
eurjchem-2413	11	33	.	.	PUNCT
eurjchem-2413	12	1	the	the	DET
eurjchem-2413	12	2	applicability	applicability	NOUN
eurjchem-2413	12	3	domain	domain	NOUN
eurjchem-2413	12	4	was	be	AUX
eurjchem-2413	12	5	also	also	ADV
eurjchem-2413	12	6	validated	validate	VERB
eurjchem-2413	12	7	for	for	ADP
eurjchem-2413	12	8	this	this	DET
eurjchem-2413	12	9	model	model	NOUN
eurjchem-2413	12	10	.	.	PUNCT
eurjchem-2413	13	1	furthermore	furthermore	ADV
eurjchem-2413	13	2	,	,	PUNCT
eurjchem-2413	13	3	its	its	PRON
eurjchem-2413	13	4	robustness	robustness	NOUN
eurjchem-2413	13	5	(	(	PUNCT
eurjchem-2413	13	6	r2	r2	PROPN
eurjchem-2413	13	7	=	=	SYM
eurjchem-2413	13	8	0.9328	0.9328	NUM
eurjchem-2413	13	9	)	)	PUNCT
eurjchem-2413	13	10	,	,	PUNCT
eurjchem-2413	13	11	stability	stability	NOUN
eurjchem-2413	13	12	(	(	PUNCT
eurjchem-2413	13	13	q2loo	q2loo	PROPN
eurjchem-2413	13	14	=	=	SYM
eurjchem-2413	13	15	0.9212	0.9212	NUM
eurjchem-2413	13	16	,	,	PUNCT
eurjchem-2413	13	17	q2lmo	q2lmo	X
eurjchem-2413	13	18	=	=	SYM
eurjchem-2413	13	19	0.9187	0.9187	NUM
eurjchem-2413	13	20	)	)	PUNCT
eurjchem-2413	13	21	,	,	PUNCT
eurjchem-2413	13	22	and	and	CCONJ
eurjchem-2413	13	23	good	good	ADJ
eurjchem-2413	13	24	predictive	predictive	ADJ
eurjchem-2413	13	25	power	power	NOUN
eurjchem-2413	13	26	(	(	PUNCT
eurjchem-2413	13	27	r2ext	r2ext	ADP
eurjchem-2413	13	28	=	=	NOUN
eurjchem-2413	13	29	0.929	0.929	NUM
eurjchem-2413	13	30	)	)	PUNCT
eurjchem-2413	13	31	were	be	AUX
eurjchem-2413	13	32	also	also	ADV
eurjchem-2413	13	33	verified	verify	VERB
eurjchem-2413	13	34	.	.	PUNCT
eurjchem-2413	14	1	hence	hence	ADV
eurjchem-2413	14	2	,	,	PUNCT
eurjchem-2413	14	3	this	this	DET
eurjchem-2413	14	4	model	model	NOUN
eurjchem-2413	14	5	was	be	AUX
eurjchem-2413	14	6	assumed	assume	VERB
eurjchem-2413	14	7	to	to	PART
eurjchem-2413	14	8	have	have	VERB
eurjchem-2413	14	9	predictive	predictive	ADJ
eurjchem-2413	14	10	hkmt	hkmt	NOUN
eurjchem-2413	14	11	anticancer	anticancer	NOUN
eurjchem-2413	14	12	activity	activity	NOUN
eurjchem-2413	14	13	for	for	ADP
eurjchem-2413	14	14	designing	design	VERB
eurjchem-2413	14	15	active	active	ADJ
eurjchem-2413	14	16	compounds	compound	NOUN
eurjchem-2413	14	17	.	.	PUNCT
eurjchem-2413	15	1	molecular	molecular	ADJ
eurjchem-2413	15	2	docking	docking	NOUN
eurjchem-2413	15	3	was	be	AUX
eurjchem-2413	15	4	also	also	ADV
eurjchem-2413	15	5	performed	perform	VERB
eurjchem-2413	15	6	to	to	PART
eurjchem-2413	15	7	identify	identify	VERB
eurjchem-2413	15	8	binding	binding	ADJ
eurjchem-2413	15	9	interactions	interaction	NOUN
eurjchem-2413	15	10	,	,	PUNCT
eurjchem-2413	15	11	and	and	CCONJ
eurjchem-2413	15	12	new	new	ADJ
eurjchem-2413	15	13	molecules	molecule	NOUN
eurjchem-2413	15	14	with	with	ADP
eurjchem-2413	15	15	better	well	ADJ
eurjchem-2413	15	16	predicted	predict	VERB
eurjchem-2413	15	17	biological	biological	ADJ
eurjchem-2413	15	18	activity	activity	NOUN
eurjchem-2413	15	19	(	(	PUNCT
eurjchem-2413	15	20	pic50	pic50	NOUN
eurjchem-2413	15	21	)	)	PUNCT
eurjchem-2413	15	22	were	be	AUX
eurjchem-2413	15	23	designed	design	VERB
eurjchem-2413	15	24	.	.	PUNCT
eurjchem-2413	16	1	the	the	DET
eurjchem-2413	16	2	binding	bind	VERB
eurjchem-2413	16	3	energy	energy	NOUN
eurjchem-2413	16	4	of	of	ADP
eurjchem-2413	16	5	the	the	DET
eurjchem-2413	16	6	three	three	NUM
eurjchem-2413	16	7	designed	design	VERB
eurjchem-2413	16	8	compounds	compound	NOUN
eurjchem-2413	16	9	demonstrated	demonstrate	VERB
eurjchem-2413	16	10	higher	high	ADJ
eurjchem-2413	16	11	binding	bind	VERB
eurjchem-2413	16	12	activity	activity	NOUN
eurjchem-2413	16	13	at	at	ADP
eurjchem-2413	16	14	the	the	DET
eurjchem-2413	16	15	target	target	NOUN
eurjchem-2413	16	16	receptor	receptor	NOUN
eurjchem-2413	16	17	,	,	PUNCT
eurjchem-2413	16	18	followed	follow	VERB
eurjchem-2413	16	19	by	by	ADP
eurjchem-2413	16	20	complex	complex	ADJ
eurjchem-2413	16	21	stability	stability	NOUN
eurjchem-2413	16	22	,	,	PUNCT
eurjchem-2413	16	23	determined	determine	VERB
eurjchem-2413	16	24	by	by	ADP
eurjchem-2413	16	25	a	a	DET
eurjchem-2413	16	26	100	100	NUM
eurjchem-2413	16	27	ns	ns	NUM
eurjchem-2413	16	28	molecular	molecular	ADJ
eurjchem-2413	16	29	dynamics	dynamic	NOUN
eurjchem-2413	16	30	simulation	simulation	NOUN
eurjchem-2413	16	31	and	and	CCONJ
eurjchem-2413	16	32	binding	bind	VERB
eurjchem-2413	16	33	free	free	ADJ
eurjchem-2413	16	34	energy	energy	NOUN
eurjchem-2413	16	35	calculation	calculation	NOUN
eurjchem-2413	16	36	.	.	PUNCT
eurjchem-2413	17	1	density	density	NOUN
eurjchem-2413	17	2	functional	functional	ADJ
eurjchem-2413	17	3	theory	theory	NOUN
eurjchem-2413	17	4	(	(	PUNCT
eurjchem-2413	17	5	dft	dft	NOUN
eurjchem-2413	17	6	)	)	PUNCT
eurjchem-2413	17	7	and	and	CCONJ
eurjchem-2413	17	8	pharmacokinetic	pharmacokinetic	ADJ
eurjchem-2413	17	9	analyses	analysis	NOUN
eurjchem-2413	17	10	also	also	ADV
eurjchem-2413	17	11	confirmed	confirm	VERB
eurjchem-2413	17	12	their	their	PRON
eurjchem-2413	17	13	drug	drug	NOUN
eurjchem-2413	17	14	-	-	PUNCT
eurjchem-2413	17	15	like	like	ADJ
eurjchem-2413	17	16	properties	property	NOUN
eurjchem-2413	17	17	.	.	PUNCT
eurjchem-2413	18	1	finally	finally	ADV
eurjchem-2413	18	2	,	,	PUNCT
eurjchem-2413	18	3	it	it	PRON
eurjchem-2413	18	4	can	can	AUX
eurjchem-2413	18	5	be	be	AUX
eurjchem-2413	18	6	declared	declare	VERB
eurjchem-2413	18	7	that	that	SCONJ
eurjchem-2413	18	8	the	the	DET
eurjchem-2413	18	9	proposed	propose	VERB
eurjchem-2413	18	10	tools	tool	NOUN
eurjchem-2413	18	11	allow	allow	VERB
eurjchem-2413	18	12	rapid	rapid	ADJ
eurjchem-2413	18	13	and	and	CCONJ
eurjchem-2413	18	14	economical	economical	ADJ
eurjchem-2413	18	15	identification	identification	NOUN
eurjchem-2413	18	16	of	of	ADP
eurjchem-2413	18	17	potential	potential	ADJ
eurjchem-2413	18	18	anti	anti	ADJ
eurjchem-2413	18	19	-	-	ADJ
eurjchem-2413	18	20	hkmt	hkmt	ADJ
eurjchem-2413	18	21	drugs	drug	NOUN
eurjchem-2413	18	22	(	(	PUNCT
eurjchem-2413	18	23	anticancer	anticancer	NOUN
eurjchem-2413	18	24	drugs	drug	NOUN
eurjchem-2413	18	25	)	)	PUNCT
eurjchem-2413	18	26	for	for	ADP
eurjchem-2413	18	27	further	further	ADJ
eurjchem-2413	18	28	development	development	NOUN
eurjchem-2413	18	29	.	.	PUNCT
eurjchem-2413	19	1	dft	dft	PROPN
eurjchem-2413	19	2	qsarins	qsarin	VERB
eurjchem-2413	19	3	mm	mm	NOUN
eurjchem-2413	19	4	-	-	PUNCT
eurjchem-2413	19	5	pbsa	pbsa	NOUN
eurjchem-2413	19	6	adme	adme	NOUN
eurjchem-2413	19	7	-	-	PUNCT
eurjchem-2413	19	8	toxicity	toxicity	NOUN
eurjchem-2413	19	9	molecular	molecular	ADJ
eurjchem-2413	19	10	docking	docking	NOUN
eurjchem-2413	19	11	molecular	molecular	ADJ
eurjchem-2413	19	12	dynamics	dynamic	NOUN
eurjchem-2413	19	13	simulation	simulation	NOUN
eurjchem-2413	19	14	cite	cite	VERB
eurjchem-2413	19	15	this	this	PRON
eurjchem-2413	19	16	:	:	PUNCT
eurjchem-2413	19	17	eur	eur	PROPN
eurjchem-2413	19	18	.	.	PUNCT
eurjchem-2413	20	1	j.	j.	PROPN
eurjchem-2413	20	2	chem	chem	PROPN
eurjchem-2413	20	3	.	.	PUNCT
eurjchem-2413	21	1	2023	2023	NUM
eurjchem-2413	21	2	,	,	PUNCT
eurjchem-2413	21	3	14(2	14(2	NUM
eurjchem-2413	21	4	)	)	PUNCT
eurjchem-2413	21	5	,	,	PUNCT
eurjchem-2413	21	6	231	231	NUM
eurjchem-2413	21	7	-	-	SYM
eurjchem-2413	21	8	245	245	NUM
eurjchem-2413	21	9	journal	journal	NOUN
eurjchem-2413	21	10	website	website	NOUN
eurjchem-2413	21	11	:	:	PUNCT
eurjchem-2413	21	12	www.eurjchem.com	www.eurjchem.com	X
eurjchem-2413	21	13	1	1	X
eurjchem-2413	21	14	.	.	PUNCT
eurjchem-2413	21	15	introduction	introduction	NOUN
eurjchem-2413	21	16	several	several	ADJ
eurjchem-2413	21	17	studies	study	NOUN
eurjchem-2413	21	18	recommend	recommend	VERB
eurjchem-2413	21	19	that	that	SCONJ
eurjchem-2413	21	20	abnormal	abnormal	ADJ
eurjchem-2413	21	21	post	post	ADJ
eurjchem-2413	21	22	-	-	ADJ
eurjchem-2413	21	23	translational	translational	ADJ
eurjchem-2413	21	24	histone	histone	NOUN
eurjchem-2413	21	25	modifications	modification	NOUN
eurjchem-2413	21	26	have	have	VERB
eurjchem-2413	21	27	a	a	DET
eurjchem-2413	21	28	significant	significant	ADJ
eurjchem-2413	21	29	character	character	NOUN
eurjchem-2413	21	30	in	in	ADP
eurjchem-2413	21	31	the	the	DET
eurjchem-2413	21	32	initiation	initiation	NOUN
eurjchem-2413	21	33	and	and	CCONJ
eurjchem-2413	21	34	progression	progression	NOUN
eurjchem-2413	21	35	of	of	ADP
eurjchem-2413	21	36	numerous	numerous	ADJ
eurjchem-2413	21	37	diseases	disease	NOUN
eurjchem-2413	21	38	[	[	X
eurjchem-2413	21	39	1	1	NUM
eurjchem-2413	21	40	]	]	PUNCT
eurjchem-2413	21	41	.	.	PUNCT
eurjchem-2413	22	1	post	post	ADJ
eurjchem-2413	22	2	-	-	ADJ
eurjchem-2413	22	3	translational	translational	ADJ
eurjchem-2413	22	4	modifications	modification	NOUN
eurjchem-2413	22	5	(	(	PUNCT
eurjchem-2413	22	6	ptms	ptms	NOUN
eurjchem-2413	22	7	)	)	PUNCT
eurjchem-2413	22	8	mention	mention	VERB
eurjchem-2413	22	9	chemical	chemical	ADJ
eurjchem-2413	22	10	adjustments	adjustment	NOUN
eurjchem-2413	22	11	of	of	ADP
eurjchem-2413	22	12	a	a	DET
eurjchem-2413	22	13	protein	protein	NOUN
eurjchem-2413	22	14	after	after	ADP
eurjchem-2413	22	15	translation	translation	NOUN
eurjchem-2413	22	16	,	,	PUNCT
eurjchem-2413	22	17	which	which	PRON
eurjchem-2413	22	18	controls	control	VERB
eurjchem-2413	22	19	gene	gene	NOUN
eurjchem-2413	22	20	expression	expression	NOUN
eurjchem-2413	22	21	by	by	ADP
eurjchem-2413	22	22	varying	vary	VERB
eurjchem-2413	22	23	the	the	DET
eurjchem-2413	22	24	chromatin	chromatin	NOUN
eurjchem-2413	22	25	conformation	conformation	NOUN
eurjchem-2413	22	26	and	and	CCONJ
eurjchem-2413	22	27	transcription	transcription	NOUN
eurjchem-2413	22	28	factor	factor	NOUN
eurjchem-2413	22	29	activity	activity	NOUN
eurjchem-2413	22	30	[	[	X
eurjchem-2413	22	31	2,3	2,3	NUM
eurjchem-2413	22	32	]	]	PUNCT
eurjchem-2413	22	33	.	.	PUNCT
eurjchem-2413	23	1	small	small	ADJ
eurjchem-2413	23	2	basic	basic	ADJ
eurjchem-2413	23	3	proteins	protein	NOUN
eurjchem-2413	23	4	such	such	ADJ
eurjchem-2413	23	5	as	as	ADP
eurjchem-2413	23	6	histones	histone	NOUN
eurjchem-2413	23	7	are	be	AUX
eurjchem-2413	23	8	found	find	VERB
eurjchem-2413	23	9	in	in	ADP
eurjchem-2413	23	10	the	the	DET
eurjchem-2413	23	11	nucleus	nucleus	NOUN
eurjchem-2413	23	12	of	of	ADP
eurjchem-2413	23	13	eukaryotic	eukaryotic	ADJ
eurjchem-2413	23	14	cells	cell	NOUN
eurjchem-2413	23	15	that	that	PRON
eurjchem-2413	23	16	are	be	AUX
eurjchem-2413	23	17	tightly	tightly	ADV
eurjchem-2413	23	18	bound	bind	VERB
eurjchem-2413	23	19	to	to	ADP
eurjchem-2413	23	20	the	the	DET
eurjchem-2413	23	21	dna	dna	NOUN
eurjchem-2413	23	22	of	of	ADP
eurjchem-2413	23	23	eukaryotic	eukaryotic	ADJ
eurjchem-2413	23	24	chromosomes	chromosome	NOUN
eurjchem-2413	23	25	.	.	PUNCT
eurjchem-2413	24	1	the	the	DET
eurjchem-2413	24	2	positively	positively	ADV
eurjchem-2413	24	3	charged	charge	VERB
eurjchem-2413	24	4	n	n	CCONJ
eurjchem-2413	24	5	-	-	PUNCT
eurjchem-2413	24	6	terminal	terminal	ADJ
eurjchem-2413	24	7	tail	tail	NOUN
eurjchem-2413	24	8	of	of	ADP
eurjchem-2413	24	9	their	their	PRON
eurjchem-2413	24	10	subunits	subunit	NOUN
eurjchem-2413	24	11	is	be	AUX
eurjchem-2413	24	12	vulnerable	vulnerable	ADJ
eurjchem-2413	24	13	to	to	ADP
eurjchem-2413	24	14	covalent	covalent	ADJ
eurjchem-2413	24	15	modifications	modification	NOUN
eurjchem-2413	24	16	[	[	X
eurjchem-2413	24	17	4	4	NUM
eurjchem-2413	24	18	]	]	PUNCT
eurjchem-2413	24	19	.	.	PUNCT
eurjchem-2413	25	1	covalent	covalent	PROPN
eurjchem-2413	25	2	histone	histone	NOUN
eurjchem-2413	25	3	modifications	modification	NOUN
eurjchem-2413	25	4	,	,	PUNCT
eurjchem-2413	25	5	such	such	ADJ
eurjchem-2413	25	6	as	as	ADP
eurjchem-2413	25	7	phosphorylation	phosphorylation	NOUN
eurjchem-2413	25	8	,	,	PUNCT
eurjchem-2413	25	9	ubiquitination	ubiquitination	NOUN
eurjchem-2413	25	10	,	,	PUNCT
eurjchem-2413	25	11	acetylation	acetylation	NOUN
eurjchem-2413	25	12	,	,	PUNCT
eurjchem-2413	25	13	and	and	CCONJ
eurjchem-2413	25	14	methylation	methylation	NOUN
eurjchem-2413	25	15	,	,	PUNCT
eurjchem-2413	25	16	are	be	AUX
eurjchem-2413	25	17	important	important	ADJ
eurjchem-2413	25	18	for	for	ADP
eurjchem-2413	25	19	controlling	control	VERB
eurjchem-2413	25	20	chromatin	chromatin	NOUN
eurjchem-2413	25	21	dynamics	dynamic	NOUN
eurjchem-2413	25	22	and	and	CCONJ
eurjchem-2413	25	23	function	function	NOUN
eurjchem-2413	25	24	[	[	X
eurjchem-2413	25	25	5	5	NUM
eurjchem-2413	25	26	]	]	PUNCT
eurjchem-2413	25	27	.	.	PUNCT
eurjchem-2413	26	1	methylation	methylation	NOUN
eurjchem-2413	26	2	of	of	ADP
eurjchem-2413	26	3	specific	specific	ADJ
eurjchem-2413	26	4	lysine	lysine	NOUN
eurjchem-2413	26	5	residues	residue	NOUN
eurjchem-2413	26	6	in	in	ADP
eurjchem-2413	26	7	the	the	DET
eurjchem-2413	26	8	n	n	CCONJ
eurjchem-2413	26	9	-	-	PUNCT
eurjchem-2413	26	10	terminal	terminal	ADJ
eurjchem-2413	26	11	tail	tail	NOUN
eurjchem-2413	26	12	of	of	ADP
eurjchem-2413	26	13	histones	histone	NOUN
eurjchem-2413	26	14	is	be	AUX
eurjchem-2413	26	15	essential	essential	ADJ
eurjchem-2413	26	16	to	to	PART
eurjchem-2413	26	17	regulate	regulate	VERB
eurjchem-2413	26	18	gene	gene	NOUN
eurjchem-2413	26	19	expression	expression	NOUN
eurjchem-2413	26	20	and	and	CCONJ
eurjchem-2413	26	21	transduction	transduction	NOUN
eurjchem-2413	26	22	of	of	ADP
eurjchem-2413	26	23	cellular	cellular	ADJ
eurjchem-2413	26	24	signalling	signal	VERB
eurjchem-2413	26	25	[	[	PUNCT
eurjchem-2413	26	26	6	6	NUM
eurjchem-2413	26	27	-	-	SYM
eurjchem-2413	26	28	8	8	NUM
eurjchem-2413	26	29	]	]	PUNCT
eurjchem-2413	26	30	.	.	PUNCT
eurjchem-2413	27	1	by	by	ADP
eurjchem-2413	27	2	transferring	transfer	VERB
eurjchem-2413	27	3	the	the	DET
eurjchem-2413	27	4	methyl	methyl	NOUN
eurjchem-2413	27	5	group	group	NOUN
eurjchem-2413	27	6	of	of	ADP
eurjchem-2413	27	7	sadenosyl	sadenosyl	ADJ
eurjchem-2413	27	8	methionine	methionine	NOUN
eurjchem-2413	27	9	(	(	PUNCT
eurjchem-2413	27	10	sam	sam	PROPN
eurjchem-2413	27	11	)	)	PUNCT
eurjchem-2413	27	12	to	to	PART
eurjchem-2413	27	13	equivalent	equivalent	VERB
eurjchem-2413	27	14	specific	specific	ADJ
eurjchem-2413	27	15	lysine	lysine	NOUN
eurjchem-2413	27	16	,	,	PUNCT
eurjchem-2413	27	17	histone	histone	NOUN
eurjchem-2413	27	18	lysine	lysine	NOUN
eurjchem-2413	27	19	methyl	methyl	NOUN
eurjchem-2413	27	20	transferases	transferase	NOUN
eurjchem-2413	27	21	(	(	PUNCT
eurjchem-2413	27	22	hkmts	hkmts	PROPN
eurjchem-2413	27	23	)	)	PUNCT
eurjchem-2413	27	24	behave	behave	VERB
eurjchem-2413	27	25	as	as	ADP
eurjchem-2413	27	26	the	the	DET
eurjchem-2413	27	27	‘	'	PUNCT
eurjchem-2413	27	28	drivers	driver	NOUN
eurjchem-2413	27	29	’	'	PUNCT
eurjchem-2413	27	30	of	of	ADP
eurjchem-2413	27	31	histone	histone	NOUN
eurjchem-2413	27	32	methylation	methylation	NOUN
eurjchem-2413	27	33	,	,	PUNCT
eurjchem-2413	27	34	which	which	PRON
eurjchem-2413	27	35	regulate	regulate	VERB
eurjchem-2413	27	36	biological	biological	ADJ
eurjchem-2413	27	37	processes	process	NOUN
eurjchem-2413	27	38	[	[	X
eurjchem-2413	27	39	9,10	9,10	NUM
eurjchem-2413	27	40	]	]	X
eurjchem-2413	27	41	.	.	PUNCT
eurjchem-2413	28	1	lysine	lysine	NOUN
eurjchem-2413	28	2	methyl	methyl	NOUN
eurjchem-2413	28	3	transferases	transferase	NOUN
eurjchem-2413	28	4	(	(	PUNCT
eurjchem-2413	28	5	kmt	kmt	PROPN
eurjchem-2413	28	6	)	)	PUNCT
eurjchem-2413	28	7	regulate	regulate	VERB
eurjchem-2413	28	8	the	the	DET
eurjchem-2413	28	9	monomethylation	monomethylation	NOUN
eurjchem-2413	28	10	,	,	PUNCT
eurjchem-2413	28	11	dimethylation	dimethylation	NOUN
eurjchem-2413	28	12	and	and	CCONJ
eurjchem-2413	28	13	trimethylation	trimethylation	NOUN
eurjchem-2413	28	14	of	of	ADP
eurjchem-2413	28	15	nlysine	nlysine	NOUN
eurjchem-2413	28	16	in	in	ADP
eurjchem-2413	28	17	histone	histone	PROPN
eurjchem-2413	28	18	and	and	CCONJ
eurjchem-2413	28	19	non	non	ADJ
eurjchem-2413	28	20	-	-	ADJ
eurjchem-2413	28	21	histone	histone	ADJ
eurjchem-2413	28	22	substrates	substrate	NOUN
eurjchem-2413	28	23	[	[	X
eurjchem-2413	28	24	11	11	NUM
eurjchem-2413	28	25	]	]	PUNCT
eurjchem-2413	28	26	.	.	PUNCT
eurjchem-2413	29	1	enhancer	enhancer	NOUN
eurjchem-2413	29	2	of	of	ADP
eurjchem-2413	29	3	zeste	zeste	NOUN
eurjchem-2413	29	4	homologue	homologue	NOUN
eurjchem-2413	29	5	2	2	NUM
eurjchem-2413	29	6	(	(	PUNCT
eurjchem-2413	29	7	ezh2	ezh2	PROPN
eurjchem-2413	29	8	)	)	PUNCT
eurjchem-2413	29	9	belongs	belong	VERB
eurjchem-2413	29	10	to	to	ADP
eurjchem-2413	29	11	the	the	DET
eurjchem-2413	29	12	hkmts	hkmts	PROPN
eurjchem-2413	29	13	family	family	NOUN
eurjchem-2413	29	14	,	,	PUNCT
eurjchem-2413	29	15	which	which	PRON
eurjchem-2413	29	16	is	be	AUX
eurjchem-2413	29	17	responsible	responsible	ADJ
eurjchem-2413	29	18	for	for	ADP
eurjchem-2413	29	19	the	the	DET
eurjchem-2413	29	20	methylation	methylation	NOUN
eurjchem-2413	29	21	of	of	ADP
eurjchem-2413	29	22	lysine-9	lysine-9	NUM
eurjchem-2413	29	23	and	and	CCONJ
eurjchem-2413	29	24	lysine-27	lysine-27	PROPN
eurjchem-2413	29	25	of	of	ADP
eurjchem-2413	29	26	histone	histone	NOUN
eurjchem-2413	29	27	h3	h3	NOUN
eurjchem-2413	29	28	,	,	PUNCT
eurjchem-2413	29	29	via	via	ADP
eurjchem-2413	29	30	methyl	methyl	NOUN
eurjchem-2413	29	31	group	group	NOUN
eurjchem-2413	29	32	transfer	transfer	NOUN
eurjchem-2413	29	33	from	from	ADP
eurjchem-2413	29	34	sam	sam	PROPN
eurjchem-2413	29	35	5	5	NUM
eurjchem-2413	29	36	cofactor	cofactor	NOUN
eurjchem-2413	29	37	,	,	PUNCT
eurjchem-2413	29	38	which	which	PRON
eurjchem-2413	29	39	leads	lead	VERB
eurjchem-2413	29	40	transcriptional	transcriptional	ADJ
eurjchem-2413	29	41	repression	repression	NOUN
eurjchem-2413	29	42	of	of	ADP
eurjchem-2413	29	43	the	the	DET
eurjchem-2413	29	44	affected	affected	ADJ
eurjchem-2413	29	45	genes	gene	NOUN
eurjchem-2413	29	46	.	.	PUNCT
eurjchem-2413	30	1	trimethylation	trimethylation	NOUN
eurjchem-2413	30	2	of	of	ADP
eurjchem-2413	30	3	lysine-27	lysine-27	PROPN
eurjchem-2413	30	4	suppresses	suppress	VERB
eurjchem-2413	30	5	many	many	ADJ
eurjchem-2413	30	6	specific	specific	ADJ
eurjchem-2413	30	7	genes	gene	NOUN
eurjchem-2413	30	8	,	,	PUNCT
eurjchem-2413	30	9	including	include	VERB
eurjchem-2413	30	10	tumour	tumour	ADJ
eurjchem-2413	30	11	suppressor	suppressor	NOUN
eurjchem-2413	30	12	genes	gene	NOUN
eurjchem-2413	30	13	[	[	X
eurjchem-2413	30	14	12	12	NUM
eurjchem-2413	30	15	]	]	PUNCT
eurjchem-2413	30	16	.	.	PUNCT
eurjchem-2413	31	1	thus	thus	ADV
eurjchem-2413	31	2	,	,	PUNCT
eurjchem-2413	31	3	these	these	DET
eurjchem-2413	31	4	proteins	protein	NOUN
eurjchem-2413	31	5	have	have	AUX
eurjchem-2413	31	6	been	be	AUX
eurjchem-2413	31	7	associated	associate	VERB
eurjchem-2413	31	8	with	with	ADP
eurjchem-2413	31	9	several	several	ADJ
eurjchem-2413	31	10	diseases	disease	NOUN
eurjchem-2413	31	11	such	such	ADJ
eurjchem-2413	31	12	as	as	ADP
eurjchem-2413	31	13	cancer	cancer	NOUN
eurjchem-2413	31	14	and	and	CCONJ
eurjchem-2413	31	15	neurodegeneration	neurodegeneration	NOUN
eurjchem-2413	31	16	[	[	X
eurjchem-2413	31	17	11	11	NUM
eurjchem-2413	31	18	]	]	PUNCT
eurjchem-2413	31	19	.	.	PUNCT
eurjchem-2413	32	1	in	in	ADP
eurjchem-2413	32	2	numerous	numerous	ADJ
eurjchem-2413	32	3	types	type	NOUN
eurjchem-2413	32	4	of	of	ADP
eurjchem-2413	32	5	cancer	cancer	NOUN
eurjchem-2413	32	6	,	,	PUNCT
eurjchem-2413	32	7	it	it	PRON
eurjchem-2413	32	8	has	have	AUX
eurjchem-2413	32	9	been	be	AUX
eurjchem-2413	32	10	revealed	reveal	VERB
eurjchem-2413	32	11	that	that	SCONJ
eurjchem-2413	32	12	high	high	ADJ
eurjchem-2413	32	13	ezh2	ezh2	NOUN
eurjchem-2413	32	14	expression	expression	NOUN
eurjchem-2413	32	15	is	be	AUX
eurjchem-2413	32	16	associated	associate	VERB
eurjchem-2413	32	17	with	with	ADP
eurjchem-2413	32	18	a	a	DET
eurjchem-2413	32	19	poor	poor	ADJ
eurjchem-2413	32	20	prognosis	prognosis	NOUN
eurjchem-2413	32	21	,	,	PUNCT
eurjchem-2413	32	22	a	a	DET
eurjchem-2413	32	23	high	high	ADJ
eurjchem-2413	32	24	grade	grade	NOUN
eurjchem-2413	32	25	,	,	PUNCT
eurjchem-2413	32	26	and	and	CCONJ
eurjchem-2413	32	27	a	a	DET
eurjchem-2413	32	28	high	high	ADJ
eurjchem-2413	32	29	stage	stage	NOUN
eurjchem-2413	32	30	[	[	X
eurjchem-2413	32	31	13	13	NUM
eurjchem-2413	32	32	]	]	PUNCT
eurjchem-2413	32	33	.	.	PUNCT
eurjchem-2413	33	1	in	in	ADP
eurjchem-2413	33	2	tumours	tumours	PROPN
eurjchem-2413	33	3	,	,	PUNCT
eurjchem-2413	33	4	increased	increase	VERB
eurjchem-2413	33	5	ezh2	ezh2	NOUN
eurjchem-2413	33	6	activity	activity	NOUN
eurjchem-2413	33	7	has	have	AUX
eurjchem-2413	33	8	been	be	AUX
eurjchem-2413	33	9	associated	associate	VERB
eurjchem-2413	33	10	with	with	ADP
eurjchem-2413	33	11	suppression	suppression	NOUN
eurjchem-2413	33	12	of	of	ADP
eurjchem-2413	33	13	differentiation	differentiation	NOUN
eurjchem-2413	33	14	.	.	PUNCT
eurjchem-2413	34	1	overexpressed	overexpresse	VERB
eurjchem-2413	34	2	of	of	ADP
eurjchem-2413	34	3	ezh2	ezh2	NOUN
eurjchem-2413	34	4	such	such	ADJ
eurjchem-2413	34	5	as	as	ADP
eurjchem-2413	34	6	breast	breast	NOUN
eurjchem-2413	34	7	,	,	PUNCT
eurjchem-2413	34	8	bladder	bladder	NOUN
eurjchem-2413	34	9	,	,	PUNCT
eurjchem-2413	34	10	endometrial	endometrial	ADJ
eurjchem-2413	34	11	,	,	PUNCT
eurjchem-2413	34	12	liver	liver	NOUN
eurjchem-2413	34	13	,	,	PUNCT
eurjchem-2413	34	14	ovarian	ovarian	ADJ
eurjchem-2413	34	15	,	,	PUNCT
eurjchem-2413	34	16	prostate	prostate	NOUN
eurjchem-2413	34	17	,	,	PUNCT
eurjchem-2413	34	18	small	small	ADJ
eurjchem-2413	34	19	cell	cell	NOUN
eurjchem-2413	34	20	lung	lung	NOUN
eurjchem-2413	34	21	cancer	cancer	NOUN
eurjchem-2413	34	22	(	(	PUNCT
eurjchem-2413	34	23	sclc	sclc	PROPN
eurjchem-2413	34	24	)	)	PUNCT
eurjchem-2413	34	25	,	,	PUNCT
eurjchem-2413	34	26	melanoma	melanoma	NOUN
eurjchem-2413	34	27	,	,	PUNCT
eurjchem-2413	34	28	glioblastoma	glioblastoma	NOUN
eurjchem-2413	34	29	,	,	PUNCT
eurjchem-2413	34	30	and	and	CCONJ
eurjchem-2413	34	31	pediatric	pediatric	ADJ
eurjchem-2413	34	32	glioma	glioma	NOUN
eurjchem-2413	34	33	,	,	PUNCT
eurjchem-2413	34	34	as	as	ADV
eurjchem-2413	34	35	well	well	ADV
eurjchem-2413	34	36	as	as	ADP
eurjchem-2413	34	37	lymphomas	lymphoma	NOUN
eurjchem-2413	34	38	,	,	PUNCT
eurjchem-2413	34	39	are	be	AUX
eurjchem-2413	34	40	correlated	correlate	VERB
eurjchem-2413	34	41	with	with	ADP
eurjchem-2413	34	42	progression	progression	NOUN
eurjchem-2413	34	43	and	and	CCONJ
eurjchem-2413	34	44	poor	poor	ADJ
eurjchem-2413	34	45	prognosis	prognosis	NOUN
eurjchem-2413	34	46	.	.	PUNCT
eurjchem-2413	35	1	increasing	increase	VERB
eurjchem-2413	35	2	ezh2	ezh2	ADJ
eurjchem-2413	35	3	activity	activity	NOUN
eurjchem-2413	35	4	in	in	ADP
eurjchem-2413	35	5	sclc	sclc	PROPN
eurjchem-2413	35	6	,	,	PUNCT
eurjchem-2413	35	7	associated	associate	VERB
eurjchem-2413	35	8	with	with	ADP
eurjchem-2413	35	9	rapid	rapid	ADJ
eurjchem-2413	35	10	inactivation	inactivation	NOUN
eurjchem-2413	35	11	of	of	ADP
eurjchem-2413	35	12	the	the	DET
eurjchem-2413	35	13	retinoblastoma	retinoblastoma	NOUN
eurjchem-2413	35	14	(	(	PUNCT
eurjchem-2413	35	15	rb1	rb1	PROPN
eurjchem-2413	35	16	)	)	PUNCT
eurjchem-2413	35	17	tumour	tumour	NOUN
eurjchem-2413	35	18	suppression	suppression	NOUN
eurjchem-2413	35	19	gene	gene	NOUN
eurjchem-2413	35	20	,	,	PUNCT
eurjchem-2413	35	21	regulates	regulate	VERB
eurjchem-2413	35	22	tumour	tumour	NOUN
eurjchem-2413	35	23	growth	growth	NOUN
eurjchem-2413	35	24	and	and	CCONJ
eurjchem-2413	35	25	standard	standard	NOUN
eurjchem-2413	35	26	of	of	ADP
eurjchem-2413	35	27	care	care	NOUN
eurjchem-2413	35	28	chemotherapy	chemotherapy	NOUN
eurjchem-2413	35	29	resistance	resistance	NOUN
eurjchem-2413	35	30	.	.	PUNCT
eurjchem-2413	36	1	somatic	somatic	ADJ
eurjchem-2413	36	2	activating	activate	VERB
eurjchem-2413	36	3	mutations	mutation	NOUN
eurjchem-2413	36	4	in	in	ADP
eurjchem-2413	36	5	ezh2	ezh2	NOUN
eurjchem-2413	36	6	have	have	AUX
eurjchem-2413	36	7	been	be	AUX
eurjchem-2413	36	8	recognised	recognise	VERB
eurjchem-2413	36	9	in	in	ADP
eurjchem-2413	36	10	diffuse	diffuse	PROPN
eurjchem-2413	36	11	large	large	ADJ
eurjchem-2413	36	12	b	b	PROPN
eurjchem-2413	36	13	cell	cell	NOUN
eurjchem-2413	36	14	lymphoma	lymphoma	NOUN
eurjchem-2413	36	15	(	(	PUNCT
eurjchem-2413	36	16	dlbcl	dlbcl	NOUN
eurjchem-2413	36	17	)	)	PUNCT
eurjchem-2413	36	18	and	and	CCONJ
eurjchem-2413	36	19	follicular	follicular	ADJ
eurjchem-2413	36	20	lymphoma	lymphoma	NOUN
eurjchem-2413	36	21	(	(	PUNCT
eurjchem-2413	36	22	fl	fl	NOUN
eurjchem-2413	36	23	)	)	PUNCT
eurjchem-2413	36	24	,	,	PUNCT
eurjchem-2413	36	25	resulting	result	VERB
eurjchem-2413	36	26	in	in	ADP
eurjchem-2413	36	27	higher	high	ADJ
eurjchem-2413	36	28	h3k27me3	h3k27me3	NOUN
eurjchem-2413	36	29	.	.	PUNCT
eurjchem-2413	37	1	it	it	PRON
eurjchem-2413	37	2	implies	imply	VERB
eurjchem-2413	37	3	that	that	SCONJ
eurjchem-2413	37	4	ezh2	ezh2	PROPN
eurjchem-2413	37	5	overexpression	overexpression	NOUN
eurjchem-2413	37	6	silences	silence	VERB
eurjchem-2413	37	7	target	target	VERB
eurjchem-2413	37	8	abstract	abstract	ADJ
eurjchem-2413	37	9	research	research	NOUN
eurjchem-2413	37	10	article	article	NOUN
eurjchem-2413	37	11	keywords	keyword	VERB
eurjchem-2413	37	12	https://dx.doi.org/10.5155/eurjchem.14.2.231-245.2413	https://dx.doi.org/10.5155/eurjchem.14.2.231-245.2413	NOUN
eurjchem-2413	37	13	https://www.eurjchem.com/	https://www.eurjchem.com/	NOUN
eurjchem-2413	37	14	https://dx.doi.org/10.5155/eurjchem.14.2.231-245.2413	https://dx.doi.org/10.5155/eurjchem.14.2.231-245.2413	PROPN
eurjchem-2413	37	15	mailto:rajeshnbu@gmail.com	mailto:rajeshnbu@gmail.com	PROPN
eurjchem-2413	37	16	http://www.eurjchem.com/	http://www.eurjchem.com/	NOUN
eurjchem-2413	37	17	https://crossmark.crossref.org/dialog/?doi=10.5155/eurjchem.14.2.231-245.2413&domain=pdf&date_stamp=2023-06-30	https://crossmark.crossref.org/dialog/?doi=10.5155/eurjchem.14.2.231-245.2413&domain=pdf&date_stamp=2023-06-30	PROPN
eurjchem-2413	37	18	232	232	NUM
eurjchem-2413	37	19	sarkar	sarkar	PROPN
eurjchem-2413	37	20	et	et	PROPN
eurjchem-2413	37	21	al	al	PROPN
eurjchem-2413	37	22	.	.	PUNCT
eurjchem-2413	37	23	/	/	SYM
eurjchem-2413	37	24	european	european	PROPN
eurjchem-2413	37	25	journal	journal	PROPN
eurjchem-2413	37	26	of	of	ADP
eurjchem-2413	37	27	chemistry	chemistry	NOUN
eurjchem-2413	37	28	14	14	NUM
eurjchem-2413	37	29	(	(	PUNCT
eurjchem-2413	37	30	2	2	NUM
eurjchem-2413	37	31	)	)	PUNCT
eurjchem-2413	37	32	(	(	PUNCT
eurjchem-2413	37	33	2023	2023	NUM
eurjchem-2413	37	34	)	)	PUNCT
eurjchem-2413	37	35	231	231	NUM
eurjchem-2413	37	36	-	-	SYM
eurjchem-2413	37	37	245	245	NUM
eurjchem-2413	37	38	2023	2023	NUM
eurjchem-2413	37	39	–	–	PUNCT
eurjchem-2413	37	40	european	european	ADJ
eurjchem-2413	37	41	journal	journal	NOUN
eurjchem-2413	37	42	of	of	ADP
eurjchem-2413	37	43	chemistry	chemistry	NOUN
eurjchem-2413	37	44	–	–	PUNCT
eurjchem-2413	37	45	cc	cc	NOUN
eurjchem-2413	37	46	by	by	ADP
eurjchem-2413	37	47	nc	nc	PROPN
eurjchem-2413	37	48	–	–	PUNCT
eurjchem-2413	37	49	doi	doi	NOUN
eurjchem-2413	37	50	:	:	PUNCT
eurjchem-2413	37	51	10.5155	10.5155	NUM
eurjchem-2413	37	52	/	/	SYM
eurjchem-2413	37	53	eurjchem.14.2.231	eurjchem.14.2.231	NOUN
eurjchem-2413	37	54	-	-	SYM
eurjchem-2413	37	55	245.2413	245.2413	NUM
eurjchem-2413	37	56	figure	figure	NOUN
eurjchem-2413	37	57	1	1	NUM
eurjchem-2413	37	58	.	.	PUNCT
eurjchem-2413	37	59	flowchart	flowchart	NOUN
eurjchem-2413	37	60	of	of	ADP
eurjchem-2413	37	61	this	this	DET
eurjchem-2413	37	62	work	work	NOUN
eurjchem-2413	37	63	.	.	PUNCT
eurjchem-2413	38	1	genes	gene	NOUN
eurjchem-2413	38	2	important	important	ADJ
eurjchem-2413	38	3	in	in	ADP
eurjchem-2413	38	4	tumour	tumour	ADJ
eurjchem-2413	38	5	growth	growth	NOUN
eurjchem-2413	38	6	and	and	CCONJ
eurjchem-2413	38	7	survival	survival	NOUN
eurjchem-2413	38	8	due	due	ADP
eurjchem-2413	38	9	to	to	ADP
eurjchem-2413	38	10	the	the	DET
eurjchem-2413	38	11	dysregulation	dysregulation	NOUN
eurjchem-2413	38	12	of	of	ADP
eurjchem-2413	38	13	h3k27me3	h3k27me3	PROPN
eurjchem-2413	39	1	[	[	X
eurjchem-2413	39	2	1	1	NUM
eurjchem-2413	39	3	]	]	PUNCT
eurjchem-2413	39	4	.	.	PUNCT
eurjchem-2413	40	1	this	this	PRON
eurjchem-2413	40	2	has	have	AUX
eurjchem-2413	40	3	led	lead	VERB
eurjchem-2413	40	4	to	to	ADP
eurjchem-2413	40	5	the	the	DET
eurjchem-2413	40	6	identification	identification	NOUN
eurjchem-2413	40	7	of	of	ADP
eurjchem-2413	40	8	ezh2	ezh2	NOUN
eurjchem-2413	40	9	as	as	ADP
eurjchem-2413	40	10	a	a	DET
eurjchem-2413	40	11	possible	possible	ADJ
eurjchem-2413	40	12	target	target	NOUN
eurjchem-2413	40	13	for	for	ADP
eurjchem-2413	40	14	cancer	cancer	NOUN
eurjchem-2413	40	15	therapy	therapy	NOUN
eurjchem-2413	40	16	.	.	PUNCT
eurjchem-2413	41	1	thus	thus	ADV
eurjchem-2413	41	2	,	,	PUNCT
eurjchem-2413	41	3	many	many	ADJ
eurjchem-2413	41	4	pharmaceutical	pharmaceutical	ADJ
eurjchem-2413	41	5	companies	company	NOUN
eurjchem-2413	41	6	and	and	CCONJ
eurjchem-2413	41	7	academic	academic	ADJ
eurjchem-2413	41	8	institutes	institute	NOUN
eurjchem-2413	41	9	have	have	AUX
eurjchem-2413	41	10	been	be	AUX
eurjchem-2413	41	11	involved	involve	VERB
eurjchem-2413	41	12	in	in	ADP
eurjchem-2413	41	13	small	small	ADJ
eurjchem-2413	41	14	molecule	molecule	NOUN
eurjchem-2413	41	15	ezh2	ezh2	NOUN
eurjchem-2413	41	16	inhibitors	inhibitor	NOUN
eurjchem-2413	41	17	in	in	ADP
eurjchem-2413	41	18	the	the	DET
eurjchem-2413	41	19	treatment	treatment	NOUN
eurjchem-2413	41	20	of	of	ADP
eurjchem-2413	41	21	cancer	cancer	NOUN
eurjchem-2413	41	22	,	,	PUNCT
eurjchem-2413	41	23	and	and	CCONJ
eurjchem-2413	41	24	several	several	ADJ
eurjchem-2413	41	25	ezh2	ezh2	NOUN
eurjchem-2413	41	26	inhibitors	inhibitor	NOUN
eurjchem-2413	41	27	have	have	AUX
eurjchem-2413	41	28	been	be	AUX
eurjchem-2413	41	29	reported	report	VERB
eurjchem-2413	41	30	[	[	X
eurjchem-2413	41	31	14,15	14,15	NUM
eurjchem-2413	41	32	]	]	PUNCT
eurjchem-2413	41	33	.	.	PUNCT
eurjchem-2413	42	1	unfortunately	unfortunately	ADV
eurjchem-2413	42	2	,	,	PUNCT
eurjchem-2413	42	3	there	there	PRON
eurjchem-2413	42	4	are	be	VERB
eurjchem-2413	42	5	only	only	ADV
eurjchem-2413	42	6	a	a	DET
eurjchem-2413	42	7	few	few	ADJ
eurjchem-2413	42	8	scaffolds	scaffold	NOUN
eurjchem-2413	42	9	among	among	ADP
eurjchem-2413	42	10	the	the	DET
eurjchem-2413	42	11	known	know	VERB
eurjchem-2413	42	12	ezh2	ezh2	NOUN
eurjchem-2413	42	13	inhibitors	inhibitor	NOUN
eurjchem-2413	42	14	.	.	PUNCT
eurjchem-2413	43	1	therefore	therefore	ADV
eurjchem-2413	43	2	,	,	PUNCT
eurjchem-2413	43	3	we	we	PRON
eurjchem-2413	43	4	made	make	VERB
eurjchem-2413	43	5	the	the	DET
eurjchem-2413	43	6	decision	decision	NOUN
eurjchem-2413	43	7	to	to	PART
eurjchem-2413	43	8	find	find	VERB
eurjchem-2413	43	9	novel	novel	ADJ
eurjchem-2413	43	10	classes	class	NOUN
eurjchem-2413	43	11	of	of	ADP
eurjchem-2413	43	12	ezh2	ezh2	NOUN
eurjchem-2413	43	13	inhibitors	inhibitor	NOUN
eurjchem-2413	43	14	that	that	PRON
eurjchem-2413	43	15	have	have	VERB
eurjchem-2413	43	16	the	the	DET
eurjchem-2413	43	17	same	same	ADJ
eurjchem-2413	43	18	scaffolds	scaffold	NOUN
eurjchem-2413	43	19	as	as	ADP
eurjchem-2413	43	20	existing	exist	VERB
eurjchem-2413	43	21	ezh2	ezh2	NOUN
eurjchem-2413	43	22	inhibitors	inhibitor	NOUN
eurjchem-2413	43	23	.	.	PUNCT
eurjchem-2413	44	1	in	in	ADP
eurjchem-2413	44	2	this	this	DET
eurjchem-2413	44	3	study	study	NOUN
eurjchem-2413	44	4	,	,	PUNCT
eurjchem-2413	44	5	a	a	DET
eurjchem-2413	44	6	quantitative	quantitative	ADJ
eurjchem-2413	44	7	structure	structure	NOUN
eurjchem-2413	44	8	-	-	PUNCT
eurjchem-2413	44	9	activity	activity	NOUN
eurjchem-2413	44	10	relationship	relationship	NOUN
eurjchem-2413	44	11	(	(	PUNCT
eurjchem-2413	44	12	qsar	qsar	NOUN
eurjchem-2413	44	13	)	)	PUNCT
eurjchem-2413	44	14	was	be	AUX
eurjchem-2413	44	15	established	establish	VERB
eurjchem-2413	44	16	on	on	ADP
eurjchem-2413	44	17	a	a	DET
eurjchem-2413	44	18	set	set	NOUN
eurjchem-2413	44	19	of	of	ADP
eurjchem-2413	44	20	benzofuran	benzofuran	ADJ
eurjchem-2413	44	21	and	and	CCONJ
eurjchem-2413	44	22	indole	indole	ADJ
eurjchem-2413	44	23	derivatives	derivative	NOUN
eurjchem-2413	44	24	.	.	PUNCT
eurjchem-2413	45	1	benzofuran	benzofuran	ADJ
eurjchem-2413	45	2	and	and	CCONJ
eurjchem-2413	45	3	indole	indole	ADJ
eurjchem-2413	45	4	moieties	moiety	NOUN
eurjchem-2413	45	5	have	have	AUX
eurjchem-2413	45	6	been	be	AUX
eurjchem-2413	45	7	widely	widely	ADV
eurjchem-2413	45	8	used	use	VERB
eurjchem-2413	45	9	in	in	ADP
eurjchem-2413	45	10	many	many	ADJ
eurjchem-2413	45	11	drugs	drug	NOUN
eurjchem-2413	45	12	due	due	ADP
eurjchem-2413	45	13	to	to	ADP
eurjchem-2413	45	14	their	their	PRON
eurjchem-2413	45	15	extensive	extensive	ADJ
eurjchem-2413	45	16	anticancer	anticancer	NOUN
eurjchem-2413	45	17	activity	activity	NOUN
eurjchem-2413	45	18	[	[	X
eurjchem-2413	45	19	16	16	NUM
eurjchem-2413	45	20	]	]	PUNCT
eurjchem-2413	45	21	.	.	PUNCT
eurjchem-2413	46	1	nowadays	nowadays	ADV
eurjchem-2413	46	2	,	,	PUNCT
eurjchem-2413	46	3	drug	drug	NOUN
eurjchem-2413	46	4	resistance	resistance	NOUN
eurjchem-2413	46	5	is	be	AUX
eurjchem-2413	46	6	a	a	DET
eurjchem-2413	46	7	universal	universal	ADJ
eurjchem-2413	46	8	problem	problem	NOUN
eurjchem-2413	46	9	of	of	ADP
eurjchem-2413	46	10	morbidity	morbidity	NOUN
eurjchem-2413	46	11	and	and	CCONJ
eurjchem-2413	46	12	mortality	mortality	NOUN
eurjchem-2413	46	13	in	in	ADP
eurjchem-2413	46	14	cancer	cancer	NOUN
eurjchem-2413	46	15	,	,	PUNCT
eurjchem-2413	46	16	causing	cause	VERB
eurjchem-2413	46	17	great	great	ADJ
eurjchem-2413	46	18	concern	concern	NOUN
eurjchem-2413	46	19	in	in	ADP
eurjchem-2413	46	20	cancer	cancer	NOUN
eurjchem-2413	46	21	therapy	therapy	NOUN
eurjchem-2413	46	22	[	[	X
eurjchem-2413	46	23	17,18	17,18	X
eurjchem-2413	46	24	]	]	PUNCT
eurjchem-2413	46	25	.	.	PUNCT
eurjchem-2413	47	1	hence	hence	ADV
eurjchem-2413	47	2	,	,	PUNCT
eurjchem-2413	47	3	novel	novel	ADJ
eurjchem-2413	47	4	anticancer	anticancer	NOUN
eurjchem-2413	47	5	agents	agent	NOUN
eurjchem-2413	47	6	are	be	AUX
eurjchem-2413	47	7	urgently	urgently	ADV
eurjchem-2413	47	8	needed	need	VERB
eurjchem-2413	47	9	to	to	PART
eurjchem-2413	47	10	overcome	overcome	VERB
eurjchem-2413	47	11	intrinsic	intrinsic	ADJ
eurjchem-2413	47	12	or	or	CCONJ
eurjchem-2413	47	13	developed	developed	ADJ
eurjchem-2413	47	14	resistance	resistance	NOUN
eurjchem-2413	47	15	[	[	X
eurjchem-2413	47	16	19	19	NUM
eurjchem-2413	47	17	]	]	PUNCT
eurjchem-2413	47	18	.	.	PUNCT
eurjchem-2413	48	1	benzofuran	benzofuran	NOUN
eurjchem-2413	48	2	and	and	CCONJ
eurjchem-2413	48	3	indole	indole	NOUN
eurjchem-2413	48	4	are	be	AUX
eurjchem-2413	48	5	considered	consider	VERB
eurjchem-2413	48	6	outstanding	outstanding	ADJ
eurjchem-2413	48	7	heterocyclic	heterocyclic	ADJ
eurjchem-2413	48	8	compounds	compound	NOUN
eurjchem-2413	48	9	due	due	ADP
eurjchem-2413	48	10	to	to	ADP
eurjchem-2413	48	11	their	their	PRON
eurjchem-2413	48	12	diverse	diverse	ADJ
eurjchem-2413	48	13	biological	biological	ADJ
eurjchem-2413	48	14	activities	activity	NOUN
eurjchem-2413	48	15	[	[	X
eurjchem-2413	48	16	20	20	NUM
eurjchem-2413	48	17	]	]	PUNCT
eurjchem-2413	48	18	.	.	PUNCT
eurjchem-2413	49	1	the	the	DET
eurjchem-2413	49	2	various	various	ADJ
eurjchem-2413	49	3	pharmacological	pharmacological	ADJ
eurjchem-2413	49	4	properties	property	NOUN
eurjchem-2413	49	5	of	of	ADP
eurjchem-2413	49	6	indole	indole	NOUN
eurjchem-2413	49	7	include	include	VERB
eurjchem-2413	49	8	antibacterial	antibacterial	ADJ
eurjchem-2413	49	9	,	,	PUNCT
eurjchem-2413	49	10	anticonvulsant	anticonvulsant	ADJ
eurjchem-2413	49	11	,	,	PUNCT
eurjchem-2413	49	12	antifungal	antifungal	PROPN
eurjchem-2413	49	13	,	,	PUNCT
eurjchem-2413	49	14	antiinflammatory	antiinflammatory	NOUN
eurjchem-2413	49	15	,	,	PUNCT
eurjchem-2413	49	16	antimalarial	antimalarial	NOUN
eurjchem-2413	49	17	,	,	PUNCT
eurjchem-2413	49	18	antitubercular	antitubercular	ADJ
eurjchem-2413	49	19	,	,	PUNCT
eurjchem-2413	49	20	antiviral	antiviral	ADJ
eurjchem-2413	49	21	,	,	PUNCT
eurjchem-2413	49	22	and	and	CCONJ
eurjchem-2413	49	23	anticancer	anticancer	NOUN
eurjchem-2413	49	24	activities	activity	NOUN
eurjchem-2413	49	25	.	.	PUNCT
eurjchem-2413	50	1	the	the	DET
eurjchem-2413	50	2	anticancer	anticancer	NOUN
eurjchem-2413	50	3	activity	activity	NOUN
eurjchem-2413	50	4	of	of	ADP
eurjchem-2413	50	5	these	these	DET
eurjchem-2413	50	6	derivatives	derivative	NOUN
eurjchem-2413	50	7	includes	include	VERB
eurjchem-2413	50	8	mechanisms	mechanism	NOUN
eurjchem-2413	50	9	such	such	ADJ
eurjchem-2413	50	10	as	as	ADP
eurjchem-2413	50	11	apoptosis	apoptosis	NOUN
eurjchem-2413	50	12	(	(	PUNCT
eurjchem-2413	50	13	myeloid	myeloid	ADJ
eurjchem-2413	50	14	cell	cell	NOUN
eurjchem-2413	50	15	leukemia1	leukemia1	NOUN
eurjchem-2413	50	16	inhibitors	inhibitor	NOUN
eurjchem-2413	50	17	)	)	PUNCT
eurjchem-2413	50	18	,	,	PUNCT
eurjchem-2413	50	19	signal	signal	ADJ
eurjchem-2413	50	20	transduction	transduction	NOUN
eurjchem-2413	50	21	(	(	PUNCT
eurjchem-2413	50	22	proviral	proviral	ADJ
eurjchem-2413	50	23	insertion	insertion	NOUN
eurjchem-2413	50	24	site	site	NOUN
eurjchem-2413	50	25	in	in	ADP
eurjchem-2413	50	26	moloney	moloney	PROPN
eurjchem-2413	50	27	murine	murine	PROPN
eurjchem-2413	50	28	leukemia	leukemia	PROPN
eurjchem-2413	50	29	virus	virus	NOUN
eurjchem-2413	50	30	inhibitors	inhibitor	NOUN
eurjchem-2413	50	31	)	)	PUNCT
eurjchem-2413	50	32	,	,	PUNCT
eurjchem-2413	50	33	replication	replication	NOUN
eurjchem-2413	50	34	and	and	CCONJ
eurjchem-2413	50	35	transcription	transcription	NOUN
eurjchem-2413	50	36	(	(	PUNCT
eurjchem-2413	50	37	dna	dna	NOUN
eurjchem-2413	50	38	topoisomerase	topoisomerase	NOUN
eurjchem-2413	50	39	)	)	PUNCT
eurjchem-2413	50	40	,	,	PUNCT
eurjchem-2413	50	41	epigenetic	epigenetic	ADJ
eurjchem-2413	50	42	modifications	modification	NOUN
eurjchem-2413	50	43	(	(	PUNCT
eurjchem-2413	50	44	histone	histone	NOUN
eurjchem-2413	50	45	deacetylase	deacetylase	VERB
eurjchem-2413	50	46	inhibitors	inhibitor	NOUN
eurjchem-2413	50	47	,	,	PUNCT
eurjchem-2413	50	48	histone	histone	NOUN
eurjchem-2413	50	49	acetyltransferase	acetyltransferase	NOUN
eurjchem-2413	50	50	inhibitors	inhibitor	NOUN
eurjchem-2413	50	51	,	,	PUNCT
eurjchem-2413	50	52	and	and	CCONJ
eurjchem-2413	50	53	silent	silent	ADJ
eurjchem-2413	50	54	mating	mating	NOUN
eurjchem-2413	50	55	type	type	NOUN
eurjchem-2413	50	56	information	information	NOUN
eurjchem-2413	50	57	regulation	regulation	NOUN
eurjchem-2413	50	58	2	2	NUM
eurjchem-2413	50	59	homolog	homolog	NOUN
eurjchem-2413	50	60	inhibitors	inhibitor	NOUN
eurjchem-2413	50	61	)	)	PUNCT
eurjchem-2413	50	62	,	,	PUNCT
eurjchem-2413	50	63	and	and	CCONJ
eurjchem-2413	50	64	cell	cell	NOUN
eurjchem-2413	50	65	mitosis	mitosis	NOUN
eurjchem-2413	50	66	(	(	PUNCT
eurjchem-2413	50	67	tubulin	tubulin	NOUN
eurjchem-2413	50	68	inhibitors	inhibitor	NOUN
eurjchem-2413	50	69	)	)	PUNCT
eurjchem-2413	51	1	[	[	X
eurjchem-2413	51	2	19	19	NUM
eurjchem-2413	51	3	]	]	PUNCT
eurjchem-2413	51	4	.	.	PUNCT
eurjchem-2413	52	1	however	however	ADV
eurjchem-2413	52	2	,	,	PUNCT
eurjchem-2413	52	3	benzofuran	benzofuran	VERB
eurjchem-2413	52	4	derivatives	derivative	NOUN
eurjchem-2413	52	5	have	have	VERB
eurjchem-2413	52	6	antiviral	antiviral	ADJ
eurjchem-2413	52	7	,	,	PUNCT
eurjchem-2413	52	8	immunosuppressive	immunosuppressive	ADJ
eurjchem-2413	52	9	,	,	PUNCT
eurjchem-2413	52	10	antioxidant	antioxidant	ADJ
eurjchem-2413	52	11	,	,	PUNCT
eurjchem-2413	52	12	antifungal	antifungal	ADJ
eurjchem-2413	52	13	,	,	PUNCT
eurjchem-2413	52	14	anti	anti	ADJ
eurjchem-2413	52	15	-	-	ADJ
eurjchem-2413	52	16	inflammatory	inflammatory	ADJ
eurjchem-2413	52	17	,	,	PUNCT
eurjchem-2413	52	18	analgesic	analgesic	ADJ
eurjchem-2413	52	19	,	,	PUNCT
eurjchem-2413	52	20	antimicrobial	antimicrobial	ADJ
eurjchem-2413	52	21	,	,	PUNCT
eurjchem-2413	52	22	and	and	CCONJ
eurjchem-2413	52	23	antitumor	antitumor	PROPN
eurjchem-2413	52	24	activities	activity	NOUN
eurjchem-2413	52	25	[	[	X
eurjchem-2413	52	26	20	20	NUM
eurjchem-2413	52	27	]	]	PUNCT
eurjchem-2413	52	28	.	.	PUNCT
eurjchem-2413	53	1	after	after	SCONJ
eurjchem-2413	53	2	our	our	PRON
eurjchem-2413	53	3	in	in	ADP
eurjchem-2413	53	4	silico	silico	NOUN
eurjchem-2413	53	5	approach	approach	NOUN
eurjchem-2413	53	6	was	be	AUX
eurjchem-2413	53	7	successful	successful	ADJ
eurjchem-2413	53	8	,	,	PUNCT
eurjchem-2413	53	9	we	we	PRON
eurjchem-2413	53	10	found	find	VERB
eurjchem-2413	53	11	three	three	NUM
eurjchem-2413	53	12	designed	design	VERB
eurjchem-2413	53	13	molecules	molecule	NOUN
eurjchem-2413	53	14	:	:	PUNCT
eurjchem-2413	53	15	h53av	h53av	NOUN
eurjchem-2413	53	16	,	,	PUNCT
eurjchem-2413	53	17	h53bb	h53bb	PROPN
eurjchem-2413	53	18	,	,	PUNCT
eurjchem-2413	53	19	and	and	CCONJ
eurjchem-2413	53	20	h53y	h53y	PROPN
eurjchem-2413	53	21	,	,	PUNCT
eurjchem-2413	53	22	which	which	PRON
eurjchem-2413	53	23	bind	bind	VERB
eurjchem-2413	53	24	strongly	strongly	ADV
eurjchem-2413	53	25	to	to	ADP
eurjchem-2413	53	26	the	the	DET
eurjchem-2413	53	27	active	active	ADJ
eurjchem-2413	53	28	site	site	NOUN
eurjchem-2413	53	29	of	of	ADP
eurjchem-2413	53	30	the	the	DET
eurjchem-2413	53	31	receptor	receptor	NOUN
eurjchem-2413	53	32	without	without	ADP
eurjchem-2413	53	33	any	any	DET
eurjchem-2413	53	34	significant	significant	ADJ
eurjchem-2413	53	35	change	change	NOUN
eurjchem-2413	53	36	in	in	ADP
eurjchem-2413	53	37	the	the	DET
eurjchem-2413	53	38	protein	protein	NOUN
eurjchem-2413	53	39	during	during	ADP
eurjchem-2413	53	40	the	the	DET
eurjchem-2413	53	41	entire	entire	ADJ
eurjchem-2413	53	42	md	md	PROPN
eurjchem-2413	53	43	simulation	simulation	NOUN
eurjchem-2413	53	44	.	.	PUNCT
eurjchem-2413	54	1	therefore	therefore	ADV
eurjchem-2413	54	2	,	,	PUNCT
eurjchem-2413	54	3	these	these	DET
eurjchem-2413	54	4	molecules	molecule	NOUN
eurjchem-2413	54	5	could	could	AUX
eurjchem-2413	54	6	be	be	AUX
eurjchem-2413	54	7	exploited	exploit	VERB
eurjchem-2413	54	8	as	as	ADP
eurjchem-2413	54	9	novel	novel	NOUN
eurjchem-2413	54	10	,	,	PUNCT
eurjchem-2413	54	11	potent	potent	NOUN
eurjchem-2413	54	12	,	,	PUNCT
eurjchem-2413	54	13	and	and	CCONJ
eurjchem-2413	54	14	selective	selective	ADJ
eurjchem-2413	54	15	inhibitors	inhibitor	NOUN
eurjchem-2413	54	16	for	for	ADP
eurjchem-2413	54	17	ezh2	ezh2	NOUN
eurjchem-2413	54	18	and	and	CCONJ
eurjchem-2413	54	19	further	far	ADV
eurjchem-2413	54	20	subjected	subject	VERB
eurjchem-2413	54	21	to	to	ADP
eurjchem-2413	54	22	in	in	ADP
eurjchem-2413	54	23	vitro	vitro	X
eurjchem-2413	54	24	and	and	CCONJ
eurjchem-2413	54	25	in	in	ADP
eurjchem-2413	54	26	vivo	vivo	ADJ
eurjchem-2413	54	27	studies	study	NOUN
eurjchem-2413	54	28	.	.	PUNCT
eurjchem-2413	55	1	the	the	DET
eurjchem-2413	55	2	flow	flow	NOUN
eurjchem-2413	55	3	of	of	ADP
eurjchem-2413	55	4	the	the	DET
eurjchem-2413	55	5	work	work	NOUN
eurjchem-2413	55	6	of	of	ADP
eurjchem-2413	55	7	this	this	DET
eurjchem-2413	55	8	study	study	NOUN
eurjchem-2413	55	9	is	be	AUX
eurjchem-2413	55	10	shown	show	VERB
eurjchem-2413	55	11	in	in	ADP
eurjchem-2413	55	12	figure	figure	NOUN
eurjchem-2413	55	13	1	1	NUM
eurjchem-2413	55	14	.	.	NOUN
eurjchem-2413	55	15	2	2	NUM
eurjchem-2413	55	16	.	.	X
eurjchem-2413	55	17	materials	material	NOUN
eurjchem-2413	55	18	and	and	CCONJ
eurjchem-2413	55	19	methods	method	NOUN
eurjchem-2413	55	20	2.1	2.1	NUM
eurjchem-2413	55	21	.	.	PUNCT
eurjchem-2413	56	1	database	database	NOUN
eurjchem-2413	56	2	of	of	ADP
eurjchem-2413	56	3	inhibitor	inhibitor	NOUN
eurjchem-2413	56	4	compounds	compound	VERB
eurjchem-2413	56	5	the	the	DET
eurjchem-2413	56	6	database	database	NOUN
eurjchem-2413	56	7	used	use	VERB
eurjchem-2413	56	8	consists	consist	NOUN
eurjchem-2413	56	9	of	of	ADP
eurjchem-2413	56	10	51	51	NUM
eurjchem-2413	56	11	molecules	molecule	NOUN
eurjchem-2413	56	12	derived	derive	VERB
eurjchem-2413	56	13	from	from	ADP
eurjchem-2413	56	14	benzofuran	benzofuran	NOUN
eurjchem-2413	56	15	and	and	CCONJ
eurjchem-2413	56	16	indole	indole	NOUN
eurjchem-2413	56	17	,	,	PUNCT
eurjchem-2413	56	18	extracted	extract	VERB
eurjchem-2413	56	19	from	from	ADP
eurjchem-2413	56	20	the	the	DET
eurjchem-2413	56	21	bindingdb	bindingdb	PROPN
eurjchem-2413	56	22	database	database	NOUN
eurjchem-2413	56	23	(	(	PUNCT
eurjchem-2413	56	24	https://www.bindingdb.org/bind/index.jsp	https://www.bindingdb.org/bind/index.jsp	PROPN
eurjchem-2413	56	25	)	)	PUNCT
eurjchem-2413	56	26	,	,	PUNCT
eurjchem-2413	56	27	which	which	PRON
eurjchem-2413	56	28	were	be	AUX
eurjchem-2413	56	29	used	use	VERB
eurjchem-2413	56	30	to	to	PART
eurjchem-2413	56	31	develop	develop	VERB
eurjchem-2413	56	32	a	a	DET
eurjchem-2413	56	33	model	model	NOUN
eurjchem-2413	56	34	with	with	ADP
eurjchem-2413	56	35	inhibitory	inhibitory	ADJ
eurjchem-2413	56	36	activity	activity	NOUN
eurjchem-2413	56	37	of	of	ADP
eurjchem-2413	56	38	hkmt	hkmt	NOUN
eurjchem-2413	56	39	ezh2	ezh2	PROPN
eurjchem-2413	56	40	.	.	PUNCT
eurjchem-2413	57	1	the	the	DET
eurjchem-2413	57	2	chemical	chemical	NOUN
eurjchem-2413	57	3	structures	structure	NOUN
eurjchem-2413	57	4	and	and	CCONJ
eurjchem-2413	57	5	experimentally	experimentally	ADV
eurjchem-2413	57	6	reported	report	VERB
eurjchem-2413	57	7	biological	biological	ADJ
eurjchem-2413	57	8	activity	activity	NOUN
eurjchem-2413	57	9	data	datum	NOUN
eurjchem-2413	57	10	of	of	ADP
eurjchem-2413	57	11	the	the	DET
eurjchem-2413	57	12	used	use	VERB
eurjchem-2413	57	13	molecules	molecule	NOUN
eurjchem-2413	57	14	are	be	AUX
eurjchem-2413	57	15	shown	show	VERB
eurjchem-2413	57	16	in	in	ADP
eurjchem-2413	57	17	tables	table	NOUN
eurjchem-2413	57	18	1	1	NUM
eurjchem-2413	57	19	-	-	SYM
eurjchem-2413	57	20	3	3	NUM
eurjchem-2413	57	21	.	.	PUNCT
eurjchem-2413	57	22	according	accord	VERB
eurjchem-2413	57	23	to	to	ADP
eurjchem-2413	57	24	the	the	DET
eurjchem-2413	57	25	database	database	NOUN
eurjchem-2413	57	26	,	,	PUNCT
eurjchem-2413	57	27	the	the	DET
eurjchem-2413	57	28	activity	activity	NOUN
eurjchem-2413	57	29	data	datum	NOUN
eurjchem-2413	57	30	was	be	AUX
eurjchem-2413	57	31	taken	take	VERB
eurjchem-2413	57	32	using	use	VERB
eurjchem-2413	57	33	the	the	DET
eurjchem-2413	57	34	values	value	NOUN
eurjchem-2413	57	35	of	of	ADP
eurjchem-2413	57	36	pic50	pic50	NOUN
eurjchem-2413	57	37	(	(	PUNCT
eurjchem-2413	57	38	9	9	NUM
eurjchem-2413	57	39	-	-	PUNCT
eurjchem-2413	57	40	log10ic50	log10ic50	NOUN
eurjchem-2413	57	41	)	)	PUNCT
eurjchem-2413	57	42	as	as	ADP
eurjchem-2413	57	43	a	a	DET
eurjchem-2413	57	44	dependent	dependent	ADJ
eurjchem-2413	57	45	variable	variable	NOUN
eurjchem-2413	57	46	.	.	PUNCT
eurjchem-2413	58	1	the	the	DET
eurjchem-2413	58	2	ic50	ic50	PROPN
eurjchem-2413	58	3	denotes	denote	VERB
eurjchem-2413	58	4	the	the	DET
eurjchem-2413	58	5	molar	molar	ADJ
eurjchem-2413	58	6	concentration	concentration	NOUN
eurjchem-2413	58	7	of	of	ADP
eurjchem-2413	58	8	the	the	DET
eurjchem-2413	58	9	drug	drug	NOUN
eurjchem-2413	58	10	required	require	VERB
eurjchem-2413	58	11	to	to	PART
eurjchem-2413	58	12	reach	reach	VERB
eurjchem-2413	58	13	50	50	NUM
eurjchem-2413	58	14	%	%	NOUN
eurjchem-2413	58	15	protection	protection	NOUN
eurjchem-2413	58	16	against	against	ADP
eurjchem-2413	58	17	the	the	DET
eurjchem-2413	58	18	hkmt	hkmt	NOUN
eurjchem-2413	58	19	target	target	NOUN
eurjchem-2413	58	20	.	.	PUNCT
eurjchem-2413	59	1	2.2	2.2	NUM
eurjchem-2413	59	2	.	.	PUNCT
eurjchem-2413	60	1	molecular	molecular	ADJ
eurjchem-2413	60	2	descriptors	descriptor	NOUN
eurjchem-2413	60	3	the	the	DET
eurjchem-2413	60	4	padel	padel	NOUN
eurjchem-2413	60	5	2.18	2.18	NUM
eurjchem-2413	60	6	software	software	NOUN
eurjchem-2413	60	7	[	[	X
eurjchem-2413	60	8	21	21	NUM
eurjchem-2413	60	9	]	]	PUNCT
eurjchem-2413	60	10	was	be	AUX
eurjchem-2413	60	11	used	use	VERB
eurjchem-2413	60	12	to	to	PART
eurjchem-2413	60	13	calculate	calculate	VERB
eurjchem-2413	60	14	the	the	DET
eurjchem-2413	60	15	molecular	molecular	ADJ
eurjchem-2413	60	16	descriptors	descriptor	NOUN
eurjchem-2413	60	17	.	.	PUNCT
eurjchem-2413	61	1	this	this	DET
eurjchem-2413	61	2	software	software	NOUN
eurjchem-2413	61	3	is	be	AUX
eurjchem-2413	61	4	an	an	DET
eurjchem-2413	61	5	application	application	NOUN
eurjchem-2413	61	6	for	for	ADP
eurjchem-2413	61	7	calculating	calculate	VERB
eurjchem-2413	61	8	molecular	molecular	ADJ
eurjchem-2413	61	9	descriptors	descriptor	NOUN
eurjchem-2413	61	10	,	,	PUNCT
eurjchem-2413	61	11	originally	originally	ADV
eurjchem-2413	61	12	developed	develop	VERB
eurjchem-2413	61	13	by	by	ADP
eurjchem-2413	61	14	chun	chun	PROPN
eurjchem-2413	61	15	wei	wei	PROPN
eurjchem-2413	61	16	yap	yap	PROPN
eurjchem-2413	61	17	,	,	PUNCT
eurjchem-2413	61	18	the	the	DET
eurjchem-2413	61	19	laboratory	laboratory	NOUN
eurjchem-2413	61	20	of	of	ADP
eurjchem-2413	61	21	pharmaceutical	pharmaceutical	NOUN
eurjchem-2413	61	22	data	datum	NOUN
eurjchem-2413	61	23	exploration	exploration	NOUN
eurjchem-2413	61	24	of	of	ADP
eurjchem-2413	61	25	the	the	DET
eurjchem-2413	61	26	national	national	PROPN
eurjchem-2413	61	27	university	university	PROPN
eurjchem-2413	61	28	of	of	ADP
eurjchem-2413	61	29	singapore	singapore	PROPN
eurjchem-2413	61	30	,	,	PUNCT
eurjchem-2413	61	31	and	and	CCONJ
eurjchem-2413	61	32	provides	provide	VERB
eurjchem-2413	61	33	more	more	ADJ
eurjchem-2413	61	34	than	than	ADP
eurjchem-2413	61	35	1875	1875	NUM
eurjchem-2413	61	36	molecular	molecular	ADJ
eurjchem-2413	61	37	descriptors	descriptor	NOUN
eurjchem-2413	61	38	that	that	PRON
eurjchem-2413	61	39	are	be	AUX
eurjchem-2413	61	40	divided	divide	VERB
eurjchem-2413	61	41	into	into	ADP
eurjchem-2413	61	42	logical	logical	ADJ
eurjchem-2413	61	43	groups	group	NOUN
eurjchem-2413	61	44	.	.	PUNCT
eurjchem-2413	62	1	all	all	DET
eurjchem-2413	62	2	1d-3d	1d-3d	PRON
eurjchem-2413	62	3	descriptor	descriptor	NOUN
eurjchem-2413	62	4	families	family	NOUN
eurjchem-2413	62	5	were	be	AUX
eurjchem-2413	62	6	included	include	VERB
eurjchem-2413	62	7	in	in	ADP
eurjchem-2413	62	8	this	this	DET
eurjchem-2413	62	9	study	study	NOUN
eurjchem-2413	62	10	by	by	ADP
eurjchem-2413	62	11	removing	remove	VERB
eurjchem-2413	62	12	constant	constant	ADJ
eurjchem-2413	62	13	or	or	CCONJ
eurjchem-2413	62	14	near	near	ADV
eurjchem-2413	62	15	-	-	PUNCT
eurjchem-2413	62	16	constant	constant	ADJ
eurjchem-2413	62	17	variables	variable	NOUN
eurjchem-2413	62	18	.	.	PUNCT
eurjchem-2413	63	1	to	to	PART
eurjchem-2413	63	2	properly	properly	ADV
eurjchem-2413	63	3	use	use	VERB
eurjchem-2413	63	4	3d	3d	NOUN
eurjchem-2413	63	5	descriptors	descriptor	NOUN
eurjchem-2413	63	6	,	,	PUNCT
eurjchem-2413	63	7	it	it	PRON
eurjchem-2413	63	8	was	be	AUX
eurjchem-2413	63	9	essential	essential	ADJ
eurjchem-2413	63	10	to	to	PART
eurjchem-2413	63	11	optimise	optimise	VERB
eurjchem-2413	63	12	all	all	PRON
eurjchem-2413	63	13	of	of	ADP
eurjchem-2413	63	14	the	the	DET
eurjchem-2413	63	15	molecules	molecule	NOUN
eurjchem-2413	63	16	previously	previously	ADV
eurjchem-2413	63	17	,	,	PUNCT
eurjchem-2413	63	18	to	to	PART
eurjchem-2413	63	19	minimise	minimise	VERB
eurjchem-2413	63	20	the	the	DET
eurjchem-2413	63	21	energy	energy	NOUN
eurjchem-2413	63	22	of	of	ADP
eurjchem-2413	63	23	the	the	DET
eurjchem-2413	63	24	conformation	conformation	NOUN
eurjchem-2413	63	25	.	.	PUNCT
eurjchem-2413	64	1	in	in	ADP
eurjchem-2413	64	2	this	this	DET
eurjchem-2413	64	3	sense	sense	NOUN
eurjchem-2413	64	4	,	,	PUNCT
eurjchem-2413	64	5	we	we	PRON
eurjchem-2413	64	6	use	use	VERB
eurjchem-2413	64	7	the	the	DET
eurjchem-2413	64	8	merck	merck	PROPN
eurjchem-2413	64	9	molecular	molecular	ADJ
eurjchem-2413	64	10	force	force	NOUN
eurjchem-2413	64	11	field	field	NOUN
eurjchem-2413	64	12	(	(	PUNCT
eurjchem-2413	64	13	mmff94	mmff94	NOUN
eurjchem-2413	64	14	)	)	PUNCT
eurjchem-2413	64	15	force	force	NOUN
eurjchem-2413	64	16	field	field	NOUN
eurjchem-2413	64	17	in	in	ADP
eurjchem-2413	64	18	the	the	DET
eurjchem-2413	64	19	avogadro	avogadro	NOUN
eurjchem-2413	64	20	suite	suite	NOUN
eurjchem-2413	64	21	[	[	X
eurjchem-2413	64	22	22	22	NUM
eurjchem-2413	64	23	]	]	PUNCT
eurjchem-2413	64	24	.	.	PUNCT
eurjchem-2413	65	1	2.3	2.3	NUM
eurjchem-2413	65	2	.	.	PUNCT
eurjchem-2413	65	3	qsar	qsar	NOUN
eurjchem-2413	65	4	modelling	modelling	NOUN
eurjchem-2413	65	5	based	base	VERB
eurjchem-2413	65	6	on	on	ADP
eurjchem-2413	65	7	the	the	DET
eurjchem-2413	65	8	experience	experience	NOUN
eurjchem-2413	65	9	of	of	ADP
eurjchem-2413	65	10	the	the	DET
eurjchem-2413	65	11	insubria	insubria	PROPN
eurjchem-2413	65	12	qsar	qsar	PROPN
eurjchem-2413	65	13	research	research	NOUN
eurjchem-2413	65	14	unit	unit	NOUN
eurjchem-2413	65	15	,	,	PUNCT
eurjchem-2413	65	16	a	a	DET
eurjchem-2413	65	17	qsar	qsar	NOUN
eurjchem-2413	65	18	multiple	multiple	ADJ
eurjchem-2413	65	19	linear	linear	PROPN
eurjchem-2413	65	20	regression	regression	NOUN
eurjchem-2413	65	21	model	model	NOUN
eurjchem-2413	65	22	(	(	PUNCT
eurjchem-2413	65	23	mlr	mlr	PROPN
eurjchem-2413	65	24	)	)	PUNCT
eurjchem-2413	65	25	was	be	AUX
eurjchem-2413	65	26	established	establish	VERB
eurjchem-2413	65	27	using	use	VERB
eurjchem-2413	65	28	the	the	DET
eurjchem-2413	65	29	qsarins	qsarin	NOUN
eurjchem-2413	65	30	software	software	NOUN
eurjchem-2413	66	1	[	[	X
eurjchem-2413	66	2	23	23	NUM
eurjchem-2413	66	3	]	]	PUNCT
eurjchem-2413	66	4	.	.	PUNCT
eurjchem-2413	67	1	this	this	DET
eurjchem-2413	67	2	software	software	NOUN
eurjchem-2413	67	3	permits	permit	VERB
eurjchem-2413	67	4	the	the	DET
eurjchem-2413	67	5	development	development	NOUN
eurjchem-2413	67	6	of	of	ADP
eurjchem-2413	67	7	qsar	qsar	NOUN
eurjchem-2413	67	8	-	-	PUNCT
eurjchem-2413	67	9	mlr	mlr	NOUN
eurjchem-2413	67	10	models	model	NOUN
eurjchem-2413	67	11	by	by	ADP
eurjchem-2413	67	12	the	the	DET
eurjchem-2413	67	13	ordinary	ordinary	ADJ
eurjchem-2413	67	14	least	least	ADJ
eurjchem-2413	67	15	squares	square	NOUN
eurjchem-2413	67	16	(	(	PUNCT
eurjchem-2413	67	17	ols	ol	NOUN
eurjchem-2413	67	18	)	)	PUNCT
eurjchem-2413	67	19	method	method	NOUN
eurjchem-2413	67	20	according	accord	VERB
eurjchem-2413	67	21	to	to	ADP
eurjchem-2413	67	22	equation	equation	NOUN
eurjchem-2413	67	23	(	(	PUNCT
eurjchem-2413	67	24	1	1	NUM
eurjchem-2413	67	25	)	)	PUNCT
eurjchem-2413	67	26	,	,	PUNCT
eurjchem-2413	67	27	𝑌𝑌𝑖𝑖	𝑌𝑌𝑖𝑖	PROPN
eurjchem-2413	67	28	=	=	PUNCT
eurjchem-2413	68	1	𝑏𝑏0	𝑏𝑏0	VERB
eurjchem-2413	68	2	�	�	PROPN
eurjchem-2413	68	3	𝑏𝑏𝑗𝑗𝑋𝑋𝑖𝑖𝑗𝑗	𝑏𝑏𝑗𝑗𝑋𝑋𝑖𝑖𝑗𝑗	X
eurjchem-2413	68	4	𝑛𝑛	𝑛𝑛	X
eurjchem-2413	68	5	𝑗𝑗=1	𝑗𝑗=1	PROPN
eurjchem-2413	68	6	+	+	CCONJ
eurjchem-2413	68	7	𝑒𝑒𝑖𝑖	𝑒𝑒𝑖𝑖	NOUN
eurjchem-2413	68	8	(	(	PUNCT
eurjchem-2413	68	9	1	1	NUM
eurjchem-2413	68	10	)	)	PUNCT
eurjchem-2413	68	11	in	in	ADP
eurjchem-2413	68	12	this	this	DET
eurjchem-2413	68	13	mathematical	mathematical	ADJ
eurjchem-2413	68	14	equation	equation	NOUN
eurjchem-2413	68	15	,	,	PUNCT
eurjchem-2413	68	16	a	a	DET
eurjchem-2413	68	17	linear	linear	ADJ
eurjchem-2413	68	18	relationship	relationship	NOUN
eurjchem-2413	68	19	is	be	AUX
eurjchem-2413	68	20	shown	show	VERB
eurjchem-2413	68	21	between	between	ADP
eurjchem-2413	68	22	the	the	DET
eurjchem-2413	68	23	studied	study	VERB
eurjchem-2413	68	24	response	response	NOUN
eurjchem-2413	68	25	(	(	PUNCT
eurjchem-2413	68	26	yi	yi	NOUN
eurjchem-2413	68	27	)	)	PUNCT
eurjchem-2413	68	28	and	and	CCONJ
eurjchem-2413	68	29	the	the	DET
eurjchem-2413	68	30	selected	select	VERB
eurjchem-2413	68	31	values	value	NOUN
eurjchem-2413	68	32	of	of	ADP
eurjchem-2413	68	33	the	the	DET
eurjchem-2413	68	34	descriptors	descriptor	NOUN
eurjchem-2413	68	35	(	(	PUNCT
eurjchem-2413	68	36	xij	xij	X
eurjchem-2413	68	37	)	)	PUNCT
eurjchem-2413	68	38	,	,	PUNCT
eurjchem-2413	68	39	where	where	SCONJ
eurjchem-2413	68	40	ei	ei	NOUN
eurjchem-2413	68	41	is	be	AUX
eurjchem-2413	68	42	the	the	DET
eurjchem-2413	68	43	random	random	ADJ
eurjchem-2413	68	44	error	error	NOUN
eurjchem-2413	68	45	.	.	PUNCT
eurjchem-2413	69	1	therefore	therefore	ADV
eurjchem-2413	69	2	,	,	PUNCT
eurjchem-2413	69	3	the	the	DET
eurjchem-2413	69	4	intersection	intersection	NOUN
eurjchem-2413	69	5	(	(	PUNCT
eurjchem-2413	69	6	b0	b0	NOUN
eurjchem-2413	69	7	)	)	PUNCT
eurjchem-2413	69	8	and	and	CCONJ
eurjchem-2413	69	9	the	the	DET
eurjchem-2413	69	10	coefficients	coefficient	NOUN
eurjchem-2413	69	11	(	(	PUNCT
eurjchem-2413	69	12	bj	bj	NOUN
eurjchem-2413	69	13	)	)	PUNCT
eurjchem-2413	69	14	must	must	AUX
eurjchem-2413	69	15	be	be	AUX
eurjchem-2413	69	16	calculated	calculate	VERB
eurjchem-2413	69	17	.	.	PUNCT
eurjchem-2413	70	1	the	the	DET
eurjchem-2413	70	2	chemometric	chemometric	ADJ
eurjchem-2413	70	3	approach	approach	NOUN
eurjchem-2413	70	4	was	be	AUX
eurjchem-2413	70	5	used	use	VERB
eurjchem-2413	70	6	to	to	PART
eurjchem-2413	70	7	validate	validate	VERB
eurjchem-2413	70	8	the	the	DET
eurjchem-2413	70	9	obtained	obtain	VERB
eurjchem-2413	70	10	models	model	NOUN
eurjchem-2413	70	11	.	.	PUNCT
eurjchem-2413	71	1	in	in	ADP
eurjchem-2413	71	2	order	order	NOUN
eurjchem-2413	71	3	to	to	PART
eurjchem-2413	71	4	choose	choose	VERB
eurjchem-2413	71	5	the	the	DET
eurjchem-2413	71	6	best	good	ADJ
eurjchem-2413	71	7	model	model	NOUN
eurjchem-2413	71	8	,	,	PUNCT
eurjchem-2413	71	9	they	they	PRON
eurjchem-2413	71	10	were	be	AUX
eurjchem-2413	71	11	analysed	analyse	VERB
eurjchem-2413	71	12	by	by	ADP
eurjchem-2413	71	13	the	the	DET
eurjchem-2413	71	14	qsarins	qsarin	NOUN
eurjchem-2413	71	15	according	accord	VERB
eurjchem-2413	71	16	to	to	ADP
eurjchem-2413	71	17	various	various	ADJ
eurjchem-2413	71	18	parameters	parameter	NOUN
eurjchem-2413	71	19	:	:	PUNCT
eurjchem-2413	71	20	fit	fit	ADJ
eurjchem-2413	71	21	(	(	PUNCT
eurjchem-2413	71	22	higher	high	ADJ
eurjchem-2413	71	23	r2	r2	NOUN
eurjchem-2413	71	24	)	)	PUNCT
eurjchem-2413	71	25	,	,	PUNCT
eurjchem-2413	71	26	robustness	robustness	NOUN
eurjchem-2413	71	27	(	(	PUNCT
eurjchem-2413	71	28	higher	high	ADJ
eurjchem-2413	71	29	q2loo	q2loo	NOUN
eurjchem-2413	71	30	)	)	PUNCT
eurjchem-2413	71	31	,	,	PUNCT
eurjchem-2413	71	32	stability	stability	NOUN
eurjchem-2413	71	33	(	(	PUNCT
eurjchem-2413	71	34	lower	lower	X
eurjchem-2413	71	35	r2q2loo	r2q2loo	NOUN
eurjchem-2413	71	36	)	)	PUNCT
eurjchem-2413	71	37	,	,	PUNCT
eurjchem-2413	71	38	correlation	correlation	NOUN
eurjchem-2413	71	39	of	of	ADP
eurjchem-2413	71	40	descriptors	descriptor	NOUN
eurjchem-2413	71	41	(	(	PUNCT
eurjchem-2413	71	42	low	low	ADJ
eurjchem-2413	71	43	kxx	kxx	NOUN
eurjchem-2413	71	44	)	)	PUNCT
eurjchem-2413	71	45	,	,	PUNCT
eurjchem-2413	71	46	correlation	correlation	NOUN
eurjchem-2413	71	47	with	with	ADP
eurjchem-2413	71	48	response	response	NOUN
eurjchem-2413	71	49	(	(	PUNCT
eurjchem-2413	71	50	high	high	ADJ
eurjchem-2413	71	51	dk	dk	PROPN
eurjchem-2413	71	52	)	)	PUNCT
eurjchem-2413	71	53	,	,	PUNCT
eurjchem-2413	71	54	and	and	CCONJ
eurjchem-2413	71	55	the	the	DET
eurjchem-2413	71	56	root	root	NOUN
eurjchem-2413	71	57	of	of	ADP
eurjchem-2413	71	58	the	the	DET
eurjchem-2413	71	59	mean	mean	ADJ
eurjchem-2413	71	60	error	error	NOUN
eurjchem-2413	71	61	squared	square	VERB
eurjchem-2413	71	62	over	over	ADP
eurjchem-2413	71	63	(	(	PUNCT
eurjchem-2413	71	64	a	a	X
eurjchem-2413	71	65	)	)	PUNCT
eurjchem-2413	71	66	training	training	NOUN
eurjchem-2413	71	67	calculation	calculation	NOUN
eurjchem-2413	71	68	(	(	PUNCT
eurjchem-2413	71	69	rmsetr	rmsetr	PROPN
eurjchem-2413	71	70	)	)	PUNCT
eurjchem-2413	71	71	,	,	PUNCT
eurjchem-2413	71	72	(	(	PUNCT
eurjchem-2413	71	73	b	b	X
eurjchem-2413	71	74	)	)	PUNCT
eurjchem-2413	71	75	training	training	NOUN
eurjchem-2413	71	76	prediction	prediction	NOUN
eurjchem-2413	71	77	by	by	ADP
eurjchem-2413	71	78	leaving	leave	VERB
eurjchem-2413	71	79	one	one	NUM
eurjchem-2413	71	80	out	out	ADP
eurjchem-2413	71	81	(	(	PUNCT
eurjchem-2413	71	82	rmsecv	rmsecv	NOUN
eurjchem-2413	71	83	)	)	PUNCT
eurjchem-2413	71	84	,	,	PUNCT
eurjchem-2413	71	85	and	and	CCONJ
eurjchem-2413	71	86	(	(	PUNCT
eurjchem-2413	71	87	c	c	X
eurjchem-2413	71	88	)	)	PUNCT
eurjchem-2413	71	89	external	external	ADJ
eurjchem-2413	71	90	prediction	prediction	NOUN
eurjchem-2413	71	91	set	set	NOUN
eurjchem-2413	71	92	(	(	PUNCT
eurjchem-2413	71	93	rmseext	rmseext	NOUN
eurjchem-2413	71	94	)	)	PUNCT
eurjchem-2413	71	95	.	.	PUNCT
eurjchem-2413	72	1	https://www.bindingdb.org/bind/index.jsp	https://www.bindingdb.org/bind/index.jsp	PROPN
eurjchem-2413	72	2	sarkar	sarkar	PROPN
eurjchem-2413	72	3	et	et	PROPN
eurjchem-2413	72	4	al	al	PROPN
eurjchem-2413	72	5	.	.	PUNCT
eurjchem-2413	72	6	/	/	SYM
eurjchem-2413	72	7	european	european	PROPN
eurjchem-2413	72	8	journal	journal	PROPN
eurjchem-2413	72	9	of	of	ADP
eurjchem-2413	72	10	chemistry	chemistry	NOUN
eurjchem-2413	72	11	14	14	NUM
eurjchem-2413	72	12	(	(	PUNCT
eurjchem-2413	72	13	2	2	NUM
eurjchem-2413	72	14	)	)	PUNCT
eurjchem-2413	72	15	(	(	PUNCT
eurjchem-2413	72	16	2023	2023	NUM
eurjchem-2413	72	17	)	)	PUNCT
eurjchem-2413	72	18	231	231	NUM
eurjchem-2413	72	19	-	-	SYM
eurjchem-2413	72	20	245	245	NUM
eurjchem-2413	72	21	233	233	NUM
eurjchem-2413	72	22	2023	2023	NUM
eurjchem-2413	72	23	–	–	PUNCT
eurjchem-2413	72	24	european	european	ADJ
eurjchem-2413	72	25	journal	journal	NOUN
eurjchem-2413	72	26	of	of	ADP
eurjchem-2413	72	27	chemistry	chemistry	NOUN
eurjchem-2413	72	28	–	–	PUNCT
eurjchem-2413	72	29	cc	cc	NOUN
eurjchem-2413	72	30	by	by	ADP
eurjchem-2413	72	31	nc	nc	PROPN
eurjchem-2413	72	32	–	–	PUNCT
eurjchem-2413	72	33	doi	doi	NOUN
eurjchem-2413	72	34	:	:	PUNCT
eurjchem-2413	72	35	10.5155	10.5155	NUM
eurjchem-2413	72	36	/	/	SYM
eurjchem-2413	72	37	eurjchem.14.2.231	eurjchem.14.2.231	ADJ
eurjchem-2413	72	38	-	-	PUNCT
eurjchem-2413	72	39	245.2413	245.2413	NUM
eurjchem-2413	72	40	table	table	NOUN
eurjchem-2413	72	41	1	1	NUM
eurjchem-2413	72	42	.	.	PUNCT
eurjchem-2413	72	43	list	list	NOUN
eurjchem-2413	72	44	of	of	ADP
eurjchem-2413	72	45	chemical	chemical	ADJ
eurjchem-2413	72	46	compounds	compound	NOUN
eurjchem-2413	72	47	with	with	ADP
eurjchem-2413	72	48	their	their	PRON
eurjchem-2413	72	49	ic50	ic50	PROPN
eurjchem-2413	72	50	values	value	NOUN
eurjchem-2413	72	51	.	.	PUNCT
eurjchem-2413	73	1	r1	r1	PROPN
eurjchem-2413	73	2	h	h	PROPN
eurjchem-2413	73	3	n	n	CCONJ
eurjchem-2413	73	4	o	o	NOUN
eurjchem-2413	73	5	h	h	NOUN
eurjchem-2413	74	1	n	n	ADV
eurjchem-2413	74	2	o	o	NOUN
eurjchem-2413	74	3	o	o	X
eurjchem-2413	74	4	r3	r3	PROPN
eurjchem-2413	74	5	r2	r2	PROPN
eurjchem-2413	74	6	r5	r5	PROPN
eurjchem-2413	74	7	r4	r4	PROPN
eurjchem-2413	74	8	compound	compound	NOUN
eurjchem-2413	74	9	r1	r1	PROPN
eurjchem-2413	74	10	r2	r2	PROPN
eurjchem-2413	74	11	r3	r3	PROPN
eurjchem-2413	74	12	r4	r4	PROPN
eurjchem-2413	74	13	r5	r5	PROPN
eurjchem-2413	74	14	ic50	ic50	PROPN
eurjchem-2413	74	15	(	(	PUNCT
eurjchem-2413	74	16	nm	nm	NOUN
eurjchem-2413	74	17	)	)	PUNCT
eurjchem-2413	74	18	h2	h2	NOUN
eurjchem-2413	74	19	methoxy	methoxy	PROPN
eurjchem-2413	74	20	ethyl	ethyl	PROPN
eurjchem-2413	74	21	et	et	PROPN
eurjchem-2413	75	1	nso	nso	PROPN
eurjchem-2413	75	2	o	o	PROPN
eurjchem-2413	75	3	h	h	NOUN
eurjchem-2413	75	4	h	h	NOUN
eurjchem-2413	75	5	0.8	0.8	NUM
eurjchem-2413	75	6	h4	h4	PROPN
eurjchem-2413	75	7	methoxy	methoxy	PROPN
eurjchem-2413	75	8	methyl	methyl	NOUN
eurjchem-2413	75	9	et	et	NOUN
eurjchem-2413	75	10	nns	nns	NOUN
eurjchem-2413	76	1	o	o	NOUN
eurjchem-2413	76	2	o	o	INTJ
eurjchem-2413	76	3	h	h	NOUN
eurjchem-2413	76	4	h	h	NOUN
eurjchem-2413	76	5	0.9	0.9	NUM
eurjchem-2413	76	6	h5	h5	PROPN
eurjchem-2413	76	7	methoxy	methoxy	PROPN
eurjchem-2413	76	8	ethyl	ethyl	PROPN
eurjchem-2413	76	9	et	et	PROPN
eurjchem-2413	77	1	no	no	DET
eurjchem-2413	77	2	n	n	ADV
eurjchem-2413	77	3	h	h	NOUN
eurjchem-2413	77	4	1.2	1.2	NUM
eurjchem-2413	77	5	h6	h6	PROPN
eurjchem-2413	77	6	methoxy	methoxy	PROPN
eurjchem-2413	77	7	ethyl	ethyl	PROPN
eurjchem-2413	77	8	et	et	PROPN
eurjchem-2413	78	1	no	no	PRON
eurjchem-2413	78	2	n	n	ADV
eurjchem-2413	78	3	h	h	NOUN
eurjchem-2413	78	4	1.7	1.7	NUM
eurjchem-2413	78	5	h7	h7	PROPN
eurjchem-2413	78	6	methoxy	methoxy	PROPN
eurjchem-2413	78	7	methyl	methyl	NOUN
eurjchem-2413	78	8	et	et	PROPN
eurjchem-2413	79	1	no	no	DET
eurjchem-2413	79	2	h	h	NOUN
eurjchem-2413	79	3	h	h	NOUN
eurjchem-2413	80	1	2.3	2.3	NUM
eurjchem-2413	80	2	h8	h8	PROPN
eurjchem-2413	80	3	methoxy	methoxy	ADJ
eurjchem-2413	80	4	methyl	methyl	NOUN
eurjchem-2413	80	5	et	et	PROPN
eurjchem-2413	81	1	no	no	DET
eurjchem-2413	81	2	trifluoromethyl	trifluoromethyl	NOUN
eurjchem-2413	81	3	h	h	NOUN
eurjchem-2413	81	4	2.7	2.7	NUM
eurjchem-2413	81	5	h9	h9	NOUN
eurjchem-2413	81	6	methoxy	methoxy	PROPN
eurjchem-2413	81	7	ethyl	ethyl	PROPN
eurjchem-2413	81	8	et	et	PROPN
eurjchem-2413	82	1	n	n	PROPN
eurjchem-2413	82	2	f	f	PROPN
eurjchem-2413	82	3	f	f	PROPN
eurjchem-2413	82	4	h	h	NOUN
eurjchem-2413	82	5	h	h	NOUN
eurjchem-2413	82	6	2.7	2.7	NUM
eurjchem-2413	82	7	h10	h10	PROPN
eurjchem-2413	82	8	methoxy	methoxy	PROPN
eurjchem-2413	82	9	ethyl	ethyl	PROPN
eurjchem-2413	82	10	et	et	PROPN
eurjchem-2413	83	1	nso	nso	PROPN
eurjchem-2413	83	2	o	o	PROPN
eurjchem-2413	83	3	h	h	NOUN
eurjchem-2413	83	4	h	h	NOUN
eurjchem-2413	83	5	2.7	2.7	NUM
eurjchem-2413	83	6	h11	h11	NOUN
eurjchem-2413	83	7	methoxy	methoxy	PROPN
eurjchem-2413	83	8	methyl	methyl	NOUN
eurjchem-2413	83	9	et	et	PROPN
eurjchem-2413	84	1	no	no	DET
eurjchem-2413	84	2	methyl	methyl	NOUN
eurjchem-2413	84	3	h	h	NOUN
eurjchem-2413	84	4	2.8	2.8	NUM
eurjchem-2413	84	5	h12	h12	NOUN
eurjchem-2413	84	6	methoxy	methoxy	ADJ
eurjchem-2413	84	7	methyl	methyl	PROPN
eurjchem-2413	84	8	et	et	PROPN
eurjchem-2413	84	9	nnh3coc	nnh3coc	PROPN
eurjchem-2413	84	10	h	h	PROPN
eurjchem-2413	84	11	h	h	NOUN
eurjchem-2413	84	12	2.8	2.8	NUM
eurjchem-2413	84	13	h13	h13	NOUN
eurjchem-2413	84	14	methoxy	methoxy	NOUN
eurjchem-2413	84	15	methyl	methyl	NOUN
eurjchem-2413	84	16	et	et	NOUN
eurjchem-2413	85	1	no	no	DET
eurjchem-2413	85	2	h	h	NOUN
eurjchem-2413	85	3	h	h	NOUN
eurjchem-2413	85	4	2.9	2.9	NUM
eurjchem-2413	85	5	h14	h14	NOUN
eurjchem-2413	85	6	methoxy	methoxy	PROPN
eurjchem-2413	85	7	ethyl	ethyl	PROPN
eurjchem-2413	85	8	et	et	PROPN
eurjchem-2413	86	1	no	no	INTJ
eurjchem-2413	86	2	-ch2n(ch3)2	-ch2n(ch3)2	NOUN
eurjchem-2413	86	3	h	h	NOUN
eurjchem-2413	86	4	2.9	2.9	NUM
eurjchem-2413	86	5	h15	h15	NOUN
eurjchem-2413	86	6	methoxy	methoxy	ADJ
eurjchem-2413	86	7	methyl	methyl	NOUN
eurjchem-2413	86	8	et	et	NOUN
eurjchem-2413	87	1	no	no	DET
eurjchem-2413	87	2	methyl	methyl	NOUN
eurjchem-2413	87	3	h	h	NOUN
eurjchem-2413	87	4	2.9	2.9	NUM
eurjchem-2413	87	5	h16	h16	PROPN
eurjchem-2413	87	6	methoxy	methoxy	PROPN
eurjchem-2413	87	7	methyl	methyl	PROPN
eurjchem-2413	87	8	et	et	NOUN
eurjchem-2413	87	9	nns	nns	NOUN
eurjchem-2413	87	10	o	o	NOUN
eurjchem-2413	88	1	o	o	INTJ
eurjchem-2413	88	2	h	h	NOUN
eurjchem-2413	88	3	h	h	NOUN
eurjchem-2413	88	4	3.2	3.2	NUM
eurjchem-2413	88	5	h17	h17	NOUN
eurjchem-2413	88	6	methoxy	methoxy	ADJ
eurjchem-2413	88	7	methyl	methyl	NOUN
eurjchem-2413	88	8	et	et	PROPN
eurjchem-2413	88	9	n(h3c)2n	n(h3c)2n	NOUN
eurjchem-2413	88	10	h	h	PROPN
eurjchem-2413	88	11	h	h	NOUN
eurjchem-2413	88	12	3.4	3.4	NUM
eurjchem-2413	88	13	h18	h18	NOUN
eurjchem-2413	88	14	methoxy	methoxy	ADJ
eurjchem-2413	88	15	ethyl	ethyl	X
eurjchem-2413	88	16	et	et	PROPN
eurjchem-2413	89	1	no	no	PRON
eurjchem-2413	89	2	f	f	NOUN
eurjchem-2413	89	3	h	h	NOUN
eurjchem-2413	89	4	3.5	3.5	NUM
eurjchem-2413	89	5	h19	h19	PROPN
eurjchem-2413	89	6	methoxy	methoxy	PROPN
eurjchem-2413	89	7	ethyl	ethyl	PROPN
eurjchem-2413	89	8	et	et	PROPN
eurjchem-2413	90	1	no	no	DET
eurjchem-2413	90	2	n	n	ADV
eurjchem-2413	90	3	f	f	NOUN
eurjchem-2413	90	4	f	f	PROPN
eurjchem-2413	90	5	h	h	NOUN
eurjchem-2413	90	6	3.5	3.5	NUM
eurjchem-2413	90	7	h20	h20	PROPN
eurjchem-2413	90	8	methyl	methyl	PROPN
eurjchem-2413	90	9	ethyl	ethyl	PROPN
eurjchem-2413	90	10	et	et	PROPN
eurjchem-2413	91	1	no	no	DET
eurjchem-2413	91	2	n	n	ADV
eurjchem-2413	91	3	h	h	NOUN
eurjchem-2413	91	4	4	4	NUM
eurjchem-2413	91	5	h21	h21	NOUN
eurjchem-2413	91	6	methoxy	methoxy	PROPN
eurjchem-2413	91	7	ethyl	ethyl	PROPN
eurjchem-2413	91	8	et	et	PROPN
eurjchem-2413	92	1	nf	nf	PROPN
eurjchem-2413	93	1	f	f	PROPN
eurjchem-2413	94	1	h	h	NOUN
eurjchem-2413	95	1	h	h	NOUN
eurjchem-2413	96	1	4	4	NUM
eurjchem-2413	97	1	h22	h22	PROPN
eurjchem-2413	97	2	methyl	methyl	PROPN
eurjchem-2413	97	3	ethyl	ethyl	PROPN
eurjchem-2413	97	4	et	et	PROPN
eurjchem-2413	98	1	no	no	PRON
eurjchem-2413	98	2	n	n	ADV
eurjchem-2413	98	3	h	h	NOUN
eurjchem-2413	98	4	4	4	NUM
eurjchem-2413	98	5	h23	h23	PROPN
eurjchem-2413	98	6	methoxy	methoxy	PROPN
eurjchem-2413	98	7	methyl	methyl	NOUN
eurjchem-2413	98	8	et	et	PROPN
eurjchem-2413	99	1	no	no	DET
eurjchem-2413	99	2	h	h	NOUN
eurjchem-2413	99	3	h	h	NOUN
eurjchem-2413	99	4	4	4	NUM
eurjchem-2413	99	5	234	234	NUM
eurjchem-2413	99	6	sarkar	sarkar	NOUN
eurjchem-2413	99	7	et	et	PROPN
eurjchem-2413	99	8	al	al	PROPN
eurjchem-2413	99	9	.	.	PUNCT
eurjchem-2413	99	10	/	/	SYM
eurjchem-2413	99	11	european	european	PROPN
eurjchem-2413	99	12	journal	journal	PROPN
eurjchem-2413	99	13	of	of	ADP
eurjchem-2413	99	14	chemistry	chemistry	NOUN
eurjchem-2413	99	15	14	14	NUM
eurjchem-2413	99	16	(	(	PUNCT
eurjchem-2413	99	17	2	2	NUM
eurjchem-2413	99	18	)	)	PUNCT
eurjchem-2413	99	19	(	(	PUNCT
eurjchem-2413	99	20	2023	2023	NUM
eurjchem-2413	99	21	)	)	PUNCT
eurjchem-2413	99	22	231	231	NUM
eurjchem-2413	99	23	-	-	SYM
eurjchem-2413	99	24	245	245	NUM
eurjchem-2413	99	25	2023	2023	NUM
eurjchem-2413	99	26	–	–	PUNCT
eurjchem-2413	99	27	european	european	ADJ
eurjchem-2413	99	28	journal	journal	NOUN
eurjchem-2413	99	29	of	of	ADP
eurjchem-2413	99	30	chemistry	chemistry	NOUN
eurjchem-2413	99	31	–	–	PUNCT
eurjchem-2413	99	32	cc	cc	NOUN
eurjchem-2413	99	33	by	by	ADP
eurjchem-2413	99	34	nc	nc	PROPN
eurjchem-2413	99	35	–	–	PUNCT
eurjchem-2413	99	36	doi	doi	NOUN
eurjchem-2413	99	37	:	:	PUNCT
eurjchem-2413	99	38	10.5155	10.5155	NUM
eurjchem-2413	99	39	/	/	SYM
eurjchem-2413	99	40	eurjchem.14.2.231	eurjchem.14.2.231	ADJ
eurjchem-2413	99	41	-	-	PUNCT
eurjchem-2413	99	42	245.2413	245.2413	NUM
eurjchem-2413	99	43	table	table	NOUN
eurjchem-2413	99	44	1	1	NUM
eurjchem-2413	99	45	.	.	PUNCT
eurjchem-2413	99	46	continued	continue	VERB
eurjchem-2413	99	47	.	.	PUNCT
eurjchem-2413	100	1	r1	r1	PROPN
eurjchem-2413	100	2	h	h	PROPN
eurjchem-2413	100	3	n	n	CCONJ
eurjchem-2413	100	4	o	o	NOUN
eurjchem-2413	100	5	h	h	NOUN
eurjchem-2413	101	1	n	n	ADV
eurjchem-2413	101	2	o	o	NOUN
eurjchem-2413	101	3	o	o	X
eurjchem-2413	101	4	r3	r3	PROPN
eurjchem-2413	101	5	r2	r2	PROPN
eurjchem-2413	101	6	r5	r5	PROPN
eurjchem-2413	101	7	r4	r4	PROPN
eurjchem-2413	101	8	compound	compound	NOUN
eurjchem-2413	101	9	r1	r1	PROPN
eurjchem-2413	101	10	r2	r2	PROPN
eurjchem-2413	101	11	r3	r3	PROPN
eurjchem-2413	101	12	r4	r4	PROPN
eurjchem-2413	101	13	r5	r5	PROPN
eurjchem-2413	101	14	ic50	ic50	PROPN
eurjchem-2413	101	15	(	(	PUNCT
eurjchem-2413	101	16	nm	nm	NOUN
eurjchem-2413	101	17	)	)	PUNCT
eurjchem-2413	101	18	h24	h24	PROPN
eurjchem-2413	101	19	methoxy	methoxy	PROPN
eurjchem-2413	101	20	ethyl	ethyl	PROPN
eurjchem-2413	101	21	et	et	PROPN
eurjchem-2413	102	1	n	n	PROPN
eurjchem-2413	102	2	f	f	PROPN
eurjchem-2413	103	1	f	f	PROPN
eurjchem-2413	103	2	h	h	NOUN
eurjchem-2413	103	3	h	h	NOUN
eurjchem-2413	103	4	4.5	4.5	NUM
eurjchem-2413	103	5	h25	h25	PROPN
eurjchem-2413	103	6	methoxy	methoxy	ADJ
eurjchem-2413	103	7	methyl	methyl	NOUN
eurjchem-2413	103	8	et	et	NOUN
eurjchem-2413	104	1	no	no	DET
eurjchem-2413	104	2	h	h	NOUN
eurjchem-2413	104	3	h	h	NOUN
eurjchem-2413	104	4	4.8	4.8	NUM
eurjchem-2413	104	5	h26	h26	PROPN
eurjchem-2413	104	6	methoxy	methoxy	ADJ
eurjchem-2413	104	7	methyl	methyl	NOUN
eurjchem-2413	104	8	et	et	NOUN
eurjchem-2413	105	1	no	no	DET
eurjchem-2413	105	2	h	h	NOUN
eurjchem-2413	105	3	-ch3	-ch3	NUM
eurjchem-2413	105	4	5.6	5.6	NUM
eurjchem-2413	105	5	h27	h27	NOUN
eurjchem-2413	105	6	methyl	methyl	PROPN
eurjchem-2413	105	7	ethyl	ethyl	PROPN
eurjchem-2413	105	8	et	et	PROPN
eurjchem-2413	106	1	no	no	DET
eurjchem-2413	106	2	n	n	ADV
eurjchem-2413	106	3	n	n	ADV
eurjchem-2413	107	1	oh	oh	INTJ
eurjchem-2413	107	2	h	h	NOUN
eurjchem-2413	107	3	5.6	5.6	NUM
eurjchem-2413	107	4	h28	h28	NOUN
eurjchem-2413	107	5	methyl	methyl	PROPN
eurjchem-2413	107	6	ethyl	ethyl	PROPN
eurjchem-2413	107	7	et	et	PROPN
eurjchem-2413	108	1	no	no	PRON
eurjchem-2413	108	2	n	n	ADV
eurjchem-2413	108	3	h	h	NOUN
eurjchem-2413	108	4	5.7	5.7	NUM
eurjchem-2413	108	5	h29	h29	PROPN
eurjchem-2413	108	6	methyl	methyl	PROPN
eurjchem-2413	108	7	ethyl	ethyl	PROPN
eurjchem-2413	108	8	et	et	PROPN
eurjchem-2413	109	1	no	no	DET
eurjchem-2413	109	2	n	n	ADV
eurjchem-2413	109	3	h	h	NOUN
eurjchem-2413	109	4	5.7	5.7	NUM
eurjchem-2413	109	5	h30	h30	X
eurjchem-2413	109	6	methoxy	methoxy	ADJ
eurjchem-2413	109	7	methyl	methyl	NOUN
eurjchem-2413	109	8	et	et	NOUN
eurjchem-2413	110	1	no	no	DET
eurjchem-2413	110	2	h	h	NOUN
eurjchem-2413	110	3	-ch3	-ch3	NUM
eurjchem-2413	110	4	5.9	5.9	NUM
eurjchem-2413	110	5	h31	h31	ADJ
eurjchem-2413	110	6	methoxy	methoxy	PROPN
eurjchem-2413	110	7	ethyl	ethyl	PROPN
eurjchem-2413	110	8	et	et	PROPN
eurjchem-2413	111	1	no	no	DET
eurjchem-2413	111	2	n	n	ADV
eurjchem-2413	111	3	h	h	NOUN
eurjchem-2413	111	4	6.2	6.2	NUM
eurjchem-2413	111	5	h32	h32	NOUN
eurjchem-2413	111	6	methoxy	methoxy	PROPN
eurjchem-2413	111	7	ethyl	ethyl	PROPN
eurjchem-2413	111	8	et	et	PROPN
eurjchem-2413	112	1	no	no	DET
eurjchem-2413	112	2	n	n	ADV
eurjchem-2413	112	3	h	h	NOUN
eurjchem-2413	112	4	6.4	6.4	NUM
eurjchem-2413	112	5	h34	h34	NOUN
eurjchem-2413	112	6	methoxy	methoxy	PROPN
eurjchem-2413	112	7	ethyl	ethyl	PROPN
eurjchem-2413	113	1	no	no	DET
eurjchem-2413	113	2	cyclopropane	cyclopropane	NOUN
eurjchem-2413	113	3	h	h	NOUN
eurjchem-2413	113	4	6.8	6.8	NUM
eurjchem-2413	113	5	h35	h35	PROPN
eurjchem-2413	113	6	methoxy	methoxy	PROPN
eurjchem-2413	113	7	ethyl	ethyl	PROPN
eurjchem-2413	113	8	et	et	PROPN
eurjchem-2413	114	1	no	no	PRON
eurjchem-2413	114	2	n	n	ADV
eurjchem-2413	114	3	o	o	NOUN
eurjchem-2413	114	4	h	h	NOUN
eurjchem-2413	114	5	7.8	7.8	NUM
eurjchem-2413	114	6	h36	h36	PROPN
eurjchem-2413	114	7	methyl	methyl	PROPN
eurjchem-2413	114	8	ethyl	ethyl	PROPN
eurjchem-2413	114	9	et	et	PROPN
eurjchem-2413	115	1	no	no	DET
eurjchem-2413	115	2	cyclopentane	cyclopentane	ADJ
eurjchem-2413	115	3	h	h	NOUN
eurjchem-2413	115	4	9.6	9.6	NUM
eurjchem-2413	115	5	h37	h37	PROPN
eurjchem-2413	115	6	methoxy	methoxy	PROPN
eurjchem-2413	115	7	ethyl	ethyl	PROPN
eurjchem-2413	115	8	et	et	PROPN
eurjchem-2413	116	1	no	no	DET
eurjchem-2413	116	2	n	n	ADV
eurjchem-2413	116	3	h	h	NOUN
eurjchem-2413	116	4	9.9	9.9	NUM
eurjchem-2413	116	5	h38	h38	PROPN
eurjchem-2413	116	6	methoxy	methoxy	PROPN
eurjchem-2413	116	7	ethyl	ethyl	PROPN
eurjchem-2413	116	8	et	et	PROPN
eurjchem-2413	117	1	no	no	DET
eurjchem-2413	117	2	n	n	ADV
eurjchem-2413	117	3	n	n	ADP
eurjchem-2413	117	4	h	h	NOUN
eurjchem-2413	117	5	10	10	NUM
eurjchem-2413	117	6	h39	h39	PROPN
eurjchem-2413	117	7	methoxy	methoxy	PROPN
eurjchem-2413	117	8	ethyl	ethyl	PROPN
eurjchem-2413	117	9	nnf3ch2c	nnf3ch2c	PROPN
eurjchem-2413	118	1	h	h	NOUN
eurjchem-2413	118	2	h	h	NOUN
eurjchem-2413	118	3	14	14	NUM
eurjchem-2413	118	4	h40	h40	PROPN
eurjchem-2413	118	5	methoxy	methoxy	PROPN
eurjchem-2413	118	6	methyl	methyl	NOUN
eurjchem-2413	118	7	et	et	PROPN
eurjchem-2413	119	1	no	no	DET
eurjchem-2413	119	2	n	n	ADV
eurjchem-2413	119	3	h	h	NOUN
eurjchem-2413	119	4	14	14	NUM
eurjchem-2413	119	5	therefore	therefore	ADV
eurjchem-2413	119	6	,	,	PUNCT
eurjchem-2413	119	7	the	the	DET
eurjchem-2413	119	8	selected	select	VERB
eurjchem-2413	119	9	model	model	NOUN
eurjchem-2413	119	10	must	must	AUX
eurjchem-2413	119	11	be	be	AUX
eurjchem-2413	119	12	the	the	PRON
eurjchem-2413	119	13	most	most	ADV
eurjchem-2413	119	14	stable	stable	ADJ
eurjchem-2413	119	15	,	,	PUNCT
eurjchem-2413	119	16	predictive	predictive	ADJ
eurjchem-2413	119	17	,	,	PUNCT
eurjchem-2413	119	18	and	and	CCONJ
eurjchem-2413	119	19	generalisable	generalisable	ADJ
eurjchem-2413	119	20	because	because	SCONJ
eurjchem-2413	119	21	of	of	ADP
eurjchem-2413	119	22	the	the	DET
eurjchem-2413	119	23	least	least	ADJ
eurjchem-2413	119	24	difference	difference	NOUN
eurjchem-2413	119	25	between	between	ADP
eurjchem-2413	119	26	the	the	DET
eurjchem-2413	119	27	adjustment	adjustment	NOUN
eurjchem-2413	119	28	,	,	PUNCT
eurjchem-2413	119	29	cross	cross	NOUN
eurjchem-2413	119	30	-	-	NOUN
eurjchem-2413	119	31	validation	validation	ADJ
eurjchem-2413	119	32	,	,	PUNCT
eurjchem-2413	119	33	and	and	CCONJ
eurjchem-2413	119	34	external	external	ADJ
eurjchem-2413	119	35	validation	validation	NOUN
eurjchem-2413	119	36	.	.	PUNCT
eurjchem-2413	120	1	consequently	consequently	ADV
eurjchem-2413	120	2	,	,	PUNCT
eurjchem-2413	120	3	it	it	PRON
eurjchem-2413	120	4	must	must	AUX
eurjchem-2413	120	5	have	have	VERB
eurjchem-2413	120	6	rmse	rmse	ADJ
eurjchem-2413	120	7	values	value	NOUN
eurjchem-2413	120	8	that	that	PRON
eurjchem-2413	120	9	are	be	AUX
eurjchem-2413	120	10	as	as	ADV
eurjchem-2413	120	11	close	close	ADJ
eurjchem-2413	120	12	as	as	ADP
eurjchem-2413	120	13	possible	possible	ADJ
eurjchem-2413	120	14	[	[	X
eurjchem-2413	120	15	24	24	NUM
eurjchem-2413	120	16	]	]	PUNCT
eurjchem-2413	120	17	.	.	PUNCT
eurjchem-2413	121	1	2.4	2.4	NUM
eurjchem-2413	121	2	.	.	PUNCT
eurjchem-2413	121	3	model	model	NOUN
eurjchem-2413	121	4	validation	validation	NOUN
eurjchem-2413	121	5	by	by	ADP
eurjchem-2413	121	6	oecd	oecd	PROPN
eurjchem-2413	121	7	principles	principle	NOUN
eurjchem-2413	121	8	it	it	PRON
eurjchem-2413	121	9	should	should	AUX
eurjchem-2413	121	10	be	be	AUX
eurjchem-2413	121	11	remembered	remember	VERB
eurjchem-2413	121	12	that	that	SCONJ
eurjchem-2413	121	13	qsar	qsar	NOUN
eurjchem-2413	121	14	modelling	modelling	NOUN
eurjchem-2413	121	15	is	be	AUX
eurjchem-2413	121	16	not	not	PART
eurjchem-2413	121	17	a	a	DET
eurjchem-2413	121	18	trivial	trivial	ADJ
eurjchem-2413	121	19	approach	approach	NOUN
eurjchem-2413	121	20	,	,	PUNCT
eurjchem-2413	121	21	and	and	CCONJ
eurjchem-2413	121	22	the	the	DET
eurjchem-2413	121	23	outcomes	outcome	NOUN
eurjchem-2413	121	24	of	of	ADP
eurjchem-2413	121	25	correlation	correlation	NOUN
eurjchem-2413	121	26	are	be	AUX
eurjchem-2413	121	27	not	not	PART
eurjchem-2413	121	28	as	as	ADV
eurjchem-2413	121	29	easy	easy	ADJ
eurjchem-2413	121	30	as	as	ADP
eurjchem-2413	121	31	‘	'	PUNCT
eurjchem-2413	121	32	pressing	press	VERB
eurjchem-2413	121	33	a	a	DET
eurjchem-2413	121	34	button	button	NOUN
eurjchem-2413	121	35	’	'	PUNCT
eurjchem-2413	121	36	.	.	PUNCT
eurjchem-2413	122	1	in	in	ADP
eurjchem-2413	122	2	recent	recent	ADJ
eurjchem-2413	122	3	years	year	NOUN
eurjchem-2413	122	4	,	,	PUNCT
eurjchem-2413	122	5	the	the	DET
eurjchem-2413	122	6	qsar	qsar	NOUN
eurjchem-2413	122	7	community	community	NOUN
eurjchem-2413	122	8	has	have	AUX
eurjchem-2413	122	9	given	give	VERB
eurjchem-2413	122	10	specific	specific	ADJ
eurjchem-2413	122	11	consideration	consideration	NOUN
eurjchem-2413	122	12	to	to	ADP
eurjchem-2413	122	13	the	the	DET
eurjchem-2413	122	14	validation	validation	NOUN
eurjchem-2413	122	15	of	of	ADP
eurjchem-2413	122	16	these	these	DET
eurjchem-2413	122	17	models	model	NOUN
eurjchem-2413	122	18	,	,	PUNCT
eurjchem-2413	122	19	with	with	ADP
eurjchem-2413	122	20	an	an	DET
eurjchem-2413	122	21	emphasis	emphasis	NOUN
eurjchem-2413	122	22	on	on	ADP
eurjchem-2413	122	23	the	the	DET
eurjchem-2413	122	24	applicability	applicability	NOUN
eurjchem-2413	122	25	domain	domain	NOUN
eurjchem-2413	122	26	(	(	PUNCT
eurjchem-2413	122	27	ad	ad	NOUN
eurjchem-2413	122	28	)	)	PUNCT
eurjchem-2413	122	29	and	and	CCONJ
eurjchem-2413	122	30	predictive	predictive	ADJ
eurjchem-2413	122	31	power	power	NOUN
eurjchem-2413	122	32	to	to	PART
eurjchem-2413	122	33	increase	increase	VERB
eurjchem-2413	122	34	assurance	assurance	NOUN
eurjchem-2413	122	35	in	in	ADP
eurjchem-2413	122	36	the	the	DET
eurjchem-2413	122	37	consistency	consistency	NOUN
eurjchem-2413	122	38	of	of	ADP
eurjchem-2413	122	39	the	the	DET
eurjchem-2413	122	40	data	datum	NOUN
eurjchem-2413	122	41	predicted	predict	VERB
eurjchem-2413	122	42	by	by	ADP
eurjchem-2413	122	43	them	they	PRON
eurjchem-2413	122	44	.	.	PUNCT
eurjchem-2413	123	1	according	accord	VERB
eurjchem-2413	123	2	to	to	ADP
eurjchem-2413	123	3	existing	exist	VERB
eurjchem-2413	123	4	regulatory	regulatory	ADJ
eurjchem-2413	123	5	principles	principle	NOUN
eurjchem-2413	123	6	,	,	PUNCT
eurjchem-2413	123	7	five	five	NUM
eurjchem-2413	123	8	fundamental	fundamental	ADJ
eurjchem-2413	123	9	characteristics	characteristic	NOUN
eurjchem-2413	123	10	(	(	PUNCT
eurjchem-2413	123	11	oecd	oecd	PROPN
eurjchem-2413	123	12	principles	principle	NOUN
eurjchem-2413	123	13	)	)	PUNCT
eurjchem-2413	123	14	must	must	AUX
eurjchem-2413	123	15	be	be	AUX
eurjchem-2413	123	16	satisfied	satisfied	ADJ
eurjchem-2413	123	17	for	for	SCONJ
eurjchem-2413	123	18	the	the	DET
eurjchem-2413	123	19	suggested	suggest	VERB
eurjchem-2413	123	20	model	model	NOUN
eurjchem-2413	123	21	to	to	PART
eurjchem-2413	123	22	be	be	AUX
eurjchem-2413	123	23	predictive	predictive	ADJ
eurjchem-2413	123	24	[	[	X
eurjchem-2413	123	25	24	24	NUM
eurjchem-2413	123	26	]	]	PUNCT
eurjchem-2413	123	27	.	.	PUNCT
eurjchem-2413	124	1	sarkar	sarkar	PROPN
eurjchem-2413	124	2	et	et	PROPN
eurjchem-2413	124	3	al	al	PROPN
eurjchem-2413	124	4	.	.	PUNCT
eurjchem-2413	124	5	/	/	SYM
eurjchem-2413	124	6	european	european	PROPN
eurjchem-2413	124	7	journal	journal	PROPN
eurjchem-2413	124	8	of	of	ADP
eurjchem-2413	124	9	chemistry	chemistry	NOUN
eurjchem-2413	124	10	14	14	NUM
eurjchem-2413	124	11	(	(	PUNCT
eurjchem-2413	124	12	2	2	NUM
eurjchem-2413	124	13	)	)	PUNCT
eurjchem-2413	124	14	(	(	PUNCT
eurjchem-2413	124	15	2023	2023	NUM
eurjchem-2413	124	16	)	)	PUNCT
eurjchem-2413	124	17	231	231	NUM
eurjchem-2413	124	18	-	-	SYM
eurjchem-2413	124	19	245	245	NUM
eurjchem-2413	124	20	235	235	NUM
eurjchem-2413	124	21	2023	2023	NUM
eurjchem-2413	124	22	–	–	PUNCT
eurjchem-2413	124	23	european	european	ADJ
eurjchem-2413	124	24	journal	journal	NOUN
eurjchem-2413	124	25	of	of	ADP
eurjchem-2413	124	26	chemistry	chemistry	NOUN
eurjchem-2413	124	27	–	–	PUNCT
eurjchem-2413	124	28	cc	cc	NOUN
eurjchem-2413	124	29	by	by	ADP
eurjchem-2413	124	30	nc	nc	PROPN
eurjchem-2413	124	31	–	–	PUNCT
eurjchem-2413	124	32	doi	doi	NOUN
eurjchem-2413	124	33	:	:	PUNCT
eurjchem-2413	124	34	10.5155	10.5155	NUM
eurjchem-2413	124	35	/	/	SYM
eurjchem-2413	124	36	eurjchem.14.2.231	eurjchem.14.2.231	ADJ
eurjchem-2413	124	37	-	-	PUNCT
eurjchem-2413	124	38	245.2413	245.2413	NUM
eurjchem-2413	124	39	table	table	NOUN
eurjchem-2413	124	40	2	2	NUM
eurjchem-2413	124	41	.	.	X
eurjchem-2413	124	42	list	list	NOUN
eurjchem-2413	124	43	of	of	ADP
eurjchem-2413	124	44	chemical	chemical	ADJ
eurjchem-2413	124	45	compounds	compound	NOUN
eurjchem-2413	124	46	with	with	ADP
eurjchem-2413	124	47	their	their	PRON
eurjchem-2413	124	48	ic50	ic50	PROPN
eurjchem-2413	124	49	values	value	NOUN
eurjchem-2413	124	50	.	.	PUNCT
eurjchem-2413	125	1	s	s	VERB
eurjchem-2413	125	2	h	h	NOUN
eurjchem-2413	125	3	n	n	ADP
eurjchem-2413	125	4	o	o	NOUN
eurjchem-2413	125	5	h	h	NOUN
eurjchem-2413	126	1	n	n	ADP
eurjchem-2413	126	2	o	o	NOUN
eurjchem-2413	126	3	n	n	CCONJ
eurjchem-2413	126	4	r2	r2	PROPN
eurjchem-2413	126	5	compound	compound	NOUN
eurjchem-2413	126	6	r2	r2	PROPN
eurjchem-2413	126	7	ic50	ic50	PROPN
eurjchem-2413	126	8	(	(	PUNCT
eurjchem-2413	126	9	nm	nm	NOUN
eurjchem-2413	126	10	)	)	PUNCT
eurjchem-2413	126	11	h45	h45	VERB
eurjchem-2413	126	12	o	o	PROPN
eurjchem-2413	126	13	n	n	CCONJ
eurjchem-2413	126	14	0.059	0.059	NUM
eurjchem-2413	126	15	h47	h47	VERB
eurjchem-2413	126	16	no	no	DET
eurjchem-2413	126	17	0.063	0.063	NUM
eurjchem-2413	126	18	h48	h48	NOUN
eurjchem-2413	126	19	n	n	CCONJ
eurjchem-2413	126	20	ho	ho	PROPN
eurjchem-2413	126	21	0.067	0.067	NUM
eurjchem-2413	126	22	h49	h49	PROPN
eurjchem-2413	126	23	no	no	DET
eurjchem-2413	126	24	0.072	0.072	NUM
eurjchem-2413	126	25	h51	h51	NOUN
eurjchem-2413	127	1	no	no	DET
eurjchem-2413	127	2	f	f	NOUN
eurjchem-2413	127	3	f	f	NOUN
eurjchem-2413	127	4	0.100	0.100	NUM
eurjchem-2413	127	5	h52	h52	VERB
eurjchem-2413	127	6	no	no	DET
eurjchem-2413	127	7	0.120	0.120	NUM
eurjchem-2413	127	8	h53	h53	NOUN
eurjchem-2413	127	9	hn	hn	PRON
eurjchem-2413	127	10	0.130	0.130	NUM
eurjchem-2413	127	11	h54	h54	NOUN
eurjchem-2413	128	1	no	no	INTJ
eurjchem-2413	129	1	f	f	NOUN
eurjchem-2413	130	1	f	f	PROPN
eurjchem-2413	130	2	f	f	PROPN
eurjchem-2413	130	3	0.140	0.140	NUM
eurjchem-2413	130	4	h55	h55	PROPN
eurjchem-2413	130	5	o	o	X
eurjchem-2413	130	6	o	o	NOUN
eurjchem-2413	130	7	n	n	CCONJ
eurjchem-2413	130	8	0.160	0.160	NUM
eurjchem-2413	130	9	h56	h56	NOUN
eurjchem-2413	131	1	n	n	PROPN
eurjchem-2413	131	2	f	f	NOUN
eurjchem-2413	131	3	f	f	PROPN
eurjchem-2413	131	4	f	f	PROPN
eurjchem-2413	131	5	0.180	0.180	NUM
eurjchem-2413	131	6	h57	h57	PROPN
eurjchem-2413	131	7	nf	nf	NOUN
eurjchem-2413	131	8	f	f	NOUN
eurjchem-2413	131	9	0.180	0.180	NUM
eurjchem-2413	131	10	table	table	NOUN
eurjchem-2413	131	11	3	3	NUM
eurjchem-2413	131	12	.	.	X
eurjchem-2413	131	13	list	list	NOUN
eurjchem-2413	131	14	of	of	ADP
eurjchem-2413	131	15	chemical	chemical	ADJ
eurjchem-2413	131	16	compounds	compound	NOUN
eurjchem-2413	131	17	with	with	ADP
eurjchem-2413	131	18	their	their	PRON
eurjchem-2413	131	19	ic50	ic50	PROPN
eurjchem-2413	131	20	values	value	NOUN
eurjchem-2413	131	21	.	.	PUNCT
eurjchem-2413	132	1	s	s	VERB
eurjchem-2413	132	2	h	h	NOUN
eurjchem-2413	132	3	n	n	ADP
eurjchem-2413	132	4	o	o	NOUN
eurjchem-2413	132	5	h	h	NOUN
eurjchem-2413	133	1	n	n	ADP
eurjchem-2413	133	2	o	o	NOUN
eurjchem-2413	133	3	n	n	CCONJ
eurjchem-2413	134	1	n	n	PRON
eurjchem-2413	134	2	r2	r2	PROPN
eurjchem-2413	134	3	r1	r1	PROPN
eurjchem-2413	134	4	compound	compound	PROPN
eurjchem-2413	134	5	r1	r1	PROPN
eurjchem-2413	134	6	r2	r2	PROPN
eurjchem-2413	134	7	ic50	ic50	PROPN
eurjchem-2413	134	8	(	(	PUNCT
eurjchem-2413	134	9	nm	nm	NOUN
eurjchem-2413	134	10	)	)	PUNCT
eurjchem-2413	134	11	h44	h44	PROPN
eurjchem-2413	134	12	h	h	NOUN
eurjchem-2413	135	1	no	no	DET
eurjchem-2413	135	2	0.057	0.057	NUM
eurjchem-2413	135	3	h46	h46	NOUN
eurjchem-2413	135	4	f	f	PROPN
eurjchem-2413	135	5	o	o	PROPN
eurjchem-2413	135	6	n	n	PROPN
eurjchem-2413	135	7	0.060	0.060	NUM
eurjchem-2413	135	8	h50	h50	PROPN
eurjchem-2413	135	9	cl	cl	NOUN
eurjchem-2413	135	10	no	no	DET
eurjchem-2413	135	11	0.092	0.092	NUM
eurjchem-2413	135	12	principle	principle	NOUN
eurjchem-2413	136	1	i	i	PRON
eurjchem-2413	136	2	is	be	AUX
eurjchem-2413	136	3	related	relate	VERB
eurjchem-2413	136	4	to	to	ADP
eurjchem-2413	136	5	the	the	DET
eurjchem-2413	136	6	definition	definition	NOUN
eurjchem-2413	136	7	of	of	ADP
eurjchem-2413	136	8	the	the	DET
eurjchem-2413	136	9	measurement	measurement	NOUN
eurjchem-2413	136	10	point	point	NOUN
eurjchem-2413	136	11	in	in	ADP
eurjchem-2413	136	12	which	which	PRON
eurjchem-2413	136	13	it	it	PRON
eurjchem-2413	136	14	measures	measure	VERB
eurjchem-2413	136	15	the	the	DET
eurjchem-2413	136	16	physicochemical	physicochemical	ADJ
eurjchem-2413	136	17	,	,	PUNCT
eurjchem-2413	136	18	biological	biological	ADJ
eurjchem-2413	136	19	,	,	PUNCT
eurjchem-2413	136	20	or	or	CCONJ
eurjchem-2413	136	21	pharmacological	pharmacological	ADJ
eurjchem-2413	136	22	properties	property	NOUN
eurjchem-2413	136	23	of	of	ADP
eurjchem-2413	136	24	the	the	DET
eurjchem-2413	136	25	developed	develop	VERB
eurjchem-2413	136	26	model	model	NOUN
eurjchem-2413	136	27	.	.	PUNCT
eurjchem-2413	137	1	the	the	DET
eurjchem-2413	137	2	goal	goal	NOUN
eurjchem-2413	137	3	of	of	ADP
eurjchem-2413	137	4	this	this	DET
eurjchem-2413	137	5	approach	approach	NOUN
eurjchem-2413	137	6	is	be	AUX
eurjchem-2413	137	7	to	to	PART
eurjchem-2413	137	8	provide	provide	VERB
eurjchem-2413	137	9	transparency	transparency	NOUN
eurjchem-2413	137	10	at	at	ADP
eurjchem-2413	137	11	the	the	DET
eurjchem-2413	137	12	measurement	measurement	NOUN
eurjchem-2413	137	13	point	point	NOUN
eurjchem-2413	137	14	anticipated	anticipate	VERB
eurjchem-2413	137	15	by	by	ADP
eurjchem-2413	137	16	a	a	DET
eurjchem-2413	137	17	particular	particular	ADJ
eurjchem-2413	137	18	model	model	NOUN
eurjchem-2413	137	19	[	[	X
eurjchem-2413	137	20	24	24	NUM
eurjchem-2413	137	21	]	]	PUNCT
eurjchem-2413	137	22	.	.	PUNCT
eurjchem-2413	138	1	in	in	ADP
eurjchem-2413	138	2	this	this	DET
eurjchem-2413	138	3	study	study	NOUN
eurjchem-2413	138	4	,	,	PUNCT
eurjchem-2413	138	5	the	the	DET
eurjchem-2413	138	6	measurement	measurement	NOUN
eurjchem-2413	138	7	point	point	NOUN
eurjchem-2413	138	8	is	be	AUX
eurjchem-2413	138	9	the	the	DET
eurjchem-2413	138	10	molar	molar	ADJ
eurjchem-2413	138	11	concentration	concentration	NOUN
eurjchem-2413	138	12	of	of	ADP
eurjchem-2413	138	13	the	the	DET
eurjchem-2413	138	14	inhibitor	inhibitor	NOUN
eurjchem-2413	138	15	required	require	VERB
eurjchem-2413	138	16	to	to	PART
eurjchem-2413	138	17	achieve	achieve	VERB
eurjchem-2413	138	18	50	50	NUM
eurjchem-2413	138	19	%	%	NOUN
eurjchem-2413	138	20	protection	protection	NOUN
eurjchem-2413	138	21	against	against	ADP
eurjchem-2413	138	22	the	the	DET
eurjchem-2413	138	23	cancer	cancer	NOUN
eurjchem-2413	138	24	effect	effect	NOUN
eurjchem-2413	138	25	of	of	ADP
eurjchem-2413	138	26	hkmt	hkmt	ADJ
eurjchem-2413	138	27	ezh2	ezh2	PROPN
eurjchem-2413	138	28	(	(	PUNCT
eurjchem-2413	138	29	ic50	ic50	PROPN
eurjchem-2413	138	30	)	)	PUNCT
eurjchem-2413	138	31	,	,	PUNCT
eurjchem-2413	138	32	expressed	express	VERB
eurjchem-2413	138	33	as	as	ADP
eurjchem-2413	138	34	pic50	pic50	NOUN
eurjchem-2413	138	35	.	.	PUNCT
eurjchem-2413	139	1	in	in	ADP
eurjchem-2413	139	2	principle	principle	PROPN
eurjchem-2413	139	3	ii	ii	PROPN
eurjchem-2413	139	4	,	,	PUNCT
eurjchem-2413	139	5	the	the	DET
eurjchem-2413	139	6	qsar	qsar	NOUN
eurjchem-2413	139	7	model	model	NOUN
eurjchem-2413	139	8	is	be	AUX
eurjchem-2413	139	9	expressed	express	VERB
eurjchem-2413	139	10	in	in	ADP
eurjchem-2413	139	11	the	the	DET
eurjchem-2413	139	12	form	form	NOUN
eurjchem-2413	139	13	of	of	ADP
eurjchem-2413	139	14	definite	definite	ADJ
eurjchem-2413	139	15	algorithms	algorithm	NOUN
eurjchem-2413	139	16	,	,	PUNCT
eurjchem-2413	139	17	taking	take	VERB
eurjchem-2413	139	18	into	into	ADP
eurjchem-2413	139	19	consideration	consideration	NOUN
eurjchem-2413	139	20	how	how	SCONJ
eurjchem-2413	139	21	the	the	DET
eurjchem-2413	139	22	descriptors	descriptor	NOUN
eurjchem-2413	139	23	of	of	ADP
eurjchem-2413	139	24	the	the	DET
eurjchem-2413	139	25	chemical	chemical	NOUN
eurjchem-2413	139	26	structure	structure	NOUN
eurjchem-2413	139	27	are	be	AUX
eurjchem-2413	139	28	related	relate	VERB
eurjchem-2413	139	29	to	to	ADP
eurjchem-2413	139	30	biological	biological	ADJ
eurjchem-2413	139	31	activity	activity	NOUN
eurjchem-2413	139	32	[	[	X
eurjchem-2413	139	33	24	24	NUM
eurjchem-2413	139	34	]	]	PUNCT
eurjchem-2413	139	35	.	.	PUNCT
eurjchem-2413	140	1	here	here	ADV
eurjchem-2413	140	2	,	,	PUNCT
eurjchem-2413	140	3	the	the	DET
eurjchem-2413	140	4	algorithm	algorithm	NOUN
eurjchem-2413	140	5	used	use	VERB
eurjchem-2413	140	6	in	in	ADP
eurjchem-2413	140	7	this	this	DET
eurjchem-2413	140	8	qsar	qsar	NOUN
eurjchem-2413	140	9	modelling	modelling	NOUN
eurjchem-2413	140	10	is	be	AUX
eurjchem-2413	140	11	a	a	DET
eurjchem-2413	140	12	mathematical	mathematical	ADJ
eurjchem-2413	140	13	model	model	NOUN
eurjchem-2413	140	14	of	of	ADP
eurjchem-2413	140	15	multiple	multiple	ADJ
eurjchem-2413	140	16	linear	linear	ADJ
eurjchem-2413	140	17	regression	regression	NOUN
eurjchem-2413	140	18	(	(	PUNCT
eurjchem-2413	140	19	mlr	mlr	NOUN
eurjchem-2413	140	20	)	)	PUNCT
eurjchem-2413	140	21	.	.	PUNCT
eurjchem-2413	141	1	in	in	ADP
eurjchem-2413	141	2	accordance	accordance	NOUN
eurjchem-2413	141	3	with	with	ADP
eurjchem-2413	141	4	principle	principle	ADJ
eurjchem-2413	141	5	iii	iii	NOUN
eurjchem-2413	141	6	,	,	PUNCT
eurjchem-2413	141	7	the	the	DET
eurjchem-2413	141	8	applicability	applicability	NOUN
eurjchem-2413	141	9	domain	domain	NOUN
eurjchem-2413	141	10	(	(	PUNCT
eurjchem-2413	141	11	ad	ad	NOUN
eurjchem-2413	141	12	)	)	PUNCT
eurjchem-2413	141	13	of	of	ADP
eurjchem-2413	141	14	a	a	DET
eurjchem-2413	141	15	qsar	qsar	NOUN
eurjchem-2413	141	16	model	model	NOUN
eurjchem-2413	141	17	is	be	AUX
eurjchem-2413	141	18	mentioned	mention	VERB
eurjchem-2413	141	19	.	.	PUNCT
eurjchem-2413	142	1	it	it	PRON
eurjchem-2413	142	2	is	be	AUX
eurjchem-2413	142	3	difficult	difficult	ADJ
eurjchem-2413	142	4	to	to	PART
eurjchem-2413	142	5	assume	assume	VERB
eurjchem-2413	142	6	accurate	accurate	ADJ
eurjchem-2413	142	7	predictions	prediction	NOUN
eurjchem-2413	142	8	of	of	ADP
eurjchem-2413	142	9	the	the	DET
eurjchem-2413	142	10	modelled	model	VERB
eurjchem-2413	142	11	property	property	NOUN
eurjchem-2413	142	12	for	for	ADP
eurjchem-2413	142	13	the	the	DET
eurjchem-2413	142	14	whole	whole	ADJ
eurjchem-2413	142	15	universe	universe	NOUN
eurjchem-2413	142	16	of	of	ADP
eurjchem-2413	142	17	chemical	chemical	ADJ
eurjchem-2413	142	18	compounds	compound	NOUN
eurjchem-2413	142	19	,	,	PUNCT
eurjchem-2413	142	20	even	even	ADV
eurjchem-2413	142	21	from	from	ADP
eurjchem-2413	142	22	a	a	DET
eurjchem-2413	142	23	strong	strong	ADJ
eurjchem-2413	142	24	,	,	PUNCT
eurjchem-2413	142	25	significant	significant	ADJ
eurjchem-2413	142	26	,	,	PUNCT
eurjchem-2413	142	27	and	and	CCONJ
eurjchem-2413	142	28	validated	validated	ADJ
eurjchem-2413	142	29	qsar	qsar	NOUN
eurjchem-2413	142	30	model	model	NOUN
eurjchem-2413	142	31	.	.	PUNCT
eurjchem-2413	143	1	in	in	ADP
eurjchem-2413	143	2	fact	fact	NOUN
eurjchem-2413	143	3	,	,	PUNCT
eurjchem-2413	143	4	extrapolations	extrapolation	NOUN
eurjchem-2413	143	5	of	of	ADP
eurjchem-2413	143	6	the	the	DET
eurjchem-2413	143	7	models	model	NOUN
eurjchem-2413	143	8	are	be	AUX
eurjchem-2413	143	9	not	not	PART
eurjchem-2413	143	10	considered	consider	VERB
eurjchem-2413	143	11	valid	valid	ADJ
eurjchem-2413	143	12	;	;	PUNCT
eurjchem-2413	143	13	only	only	ADV
eurjchem-2413	143	14	predictions	prediction	NOUN
eurjchem-2413	143	15	for	for	ADP
eurjchem-2413	143	16	compounds	compound	NOUN
eurjchem-2413	143	17	that	that	PRON
eurjchem-2413	143	18	fall	fall	VERB
eurjchem-2413	143	19	inside	inside	ADP
eurjchem-2413	143	20	the	the	DET
eurjchem-2413	143	21	application	application	NOUN
eurjchem-2413	143	22	domain	domain	NOUN
eurjchem-2413	143	23	are	be	AUX
eurjchem-2413	143	24	considered	consider	VERB
eurjchem-2413	143	25	[	[	PUNCT
eurjchem-2413	143	26	24	24	NUM
eurjchem-2413	143	27	]	]	PUNCT
eurjchem-2413	143	28	.	.	PUNCT
eurjchem-2413	144	1	236	236	NUM
eurjchem-2413	144	2	sarkar	sarkar	PROPN
eurjchem-2413	144	3	et	et	PROPN
eurjchem-2413	144	4	al	al	PROPN
eurjchem-2413	144	5	.	.	PUNCT
eurjchem-2413	144	6	/	/	SYM
eurjchem-2413	144	7	european	european	PROPN
eurjchem-2413	144	8	journal	journal	PROPN
eurjchem-2413	144	9	of	of	ADP
eurjchem-2413	144	10	chemistry	chemistry	NOUN
eurjchem-2413	144	11	14	14	NUM
eurjchem-2413	144	12	(	(	PUNCT
eurjchem-2413	144	13	2	2	NUM
eurjchem-2413	144	14	)	)	PUNCT
eurjchem-2413	144	15	(	(	PUNCT
eurjchem-2413	144	16	2023	2023	NUM
eurjchem-2413	144	17	)	)	PUNCT
eurjchem-2413	144	18	231	231	NUM
eurjchem-2413	144	19	-	-	SYM
eurjchem-2413	144	20	245	245	NUM
eurjchem-2413	144	21	2023	2023	NUM
eurjchem-2413	144	22	–	–	PUNCT
eurjchem-2413	144	23	european	european	ADJ
eurjchem-2413	144	24	journal	journal	NOUN
eurjchem-2413	144	25	of	of	ADP
eurjchem-2413	144	26	chemistry	chemistry	NOUN
eurjchem-2413	144	27	–	–	PUNCT
eurjchem-2413	144	28	cc	cc	NOUN
eurjchem-2413	144	29	by	by	ADP
eurjchem-2413	144	30	nc	nc	PROPN
eurjchem-2413	144	31	–	–	PUNCT
eurjchem-2413	144	32	doi	doi	NOUN
eurjchem-2413	144	33	:	:	PUNCT
eurjchem-2413	144	34	10.5155	10.5155	NUM
eurjchem-2413	144	35	/	/	SYM
eurjchem-2413	144	36	eurjchem.14.2.231	eurjchem.14.2.231	NOUN
eurjchem-2413	144	37	-	-	SYM
eurjchem-2413	144	38	245.2413	245.2413	NUM
eurjchem-2413	144	39	s	s	PART
eurjchem-2413	144	40	o	o	NOUN
eurjchem-2413	144	41	n	n	NUM
eurjchem-2413	144	42	h	h	NOUN
eurjchem-2413	145	1	o	o	NOUN
eurjchem-2413	146	1	n	n	CCONJ
eurjchem-2413	147	1	nh	nh	PROPN
eurjchem-2413	148	1	h53y	h53y	PROPN
eurjchem-2413	149	1	f	f	PROPN
eurjchem-2413	150	1	f	f	X
eurjchem-2413	150	2	f	f	PROPN
eurjchem-2413	150	3	s	s	PROPN
eurjchem-2413	150	4	o	o	NOUN
eurjchem-2413	150	5	n	n	NUM
eurjchem-2413	150	6	h	h	NOUN
eurjchem-2413	151	1	o	o	NOUN
eurjchem-2413	152	1	n	n	CCONJ
eurjchem-2413	153	1	nh	nh	PROPN
eurjchem-2413	154	1	h53av	h53av	X
eurjchem-2413	154	2	o	o	INTJ
eurjchem-2413	155	1	nh2	nh2	PROPN
eurjchem-2413	155	2	s	s	PART
eurjchem-2413	155	3	o	o	NOUN
eurjchem-2413	155	4	n	n	NUM
eurjchem-2413	155	5	h	h	NOUN
eurjchem-2413	155	6	o	o	NOUN
eurjchem-2413	155	7	n	n	ADV
eurjchem-2413	155	8	nh	nh	NUM
eurjchem-2413	155	9	h53bb	h53bb	PUNCT
eurjchem-2413	156	1	o	o	PROPN
eurjchem-2413	156	2	s	s	X
eurjchem-2413	156	3	o	o	NOUN
eurjchem-2413	157	1	n	n	NUM
eurjchem-2413	157	2	h	h	NOUN
eurjchem-2413	158	1	o	o	NOUN
eurjchem-2413	158	2	n	n	CCONJ
eurjchem-2413	158	3	nh	nh	PROPN
eurjchem-2413	158	4	h53	h53	PROPN
eurjchem-2413	158	5	figure	figure	NOUN
eurjchem-2413	158	6	2	2	NUM
eurjchem-2413	158	7	.	.	NOUN
eurjchem-2413	159	1	compounds	compound	NOUN
eurjchem-2413	159	2	used	use	VERB
eurjchem-2413	159	3	for	for	ADP
eurjchem-2413	159	4	virtual	virtual	ADJ
eurjchem-2413	159	5	screening	screening	NOUN
eurjchem-2413	159	6	derived	derive	VERB
eurjchem-2413	159	7	from	from	ADP
eurjchem-2413	159	8	compound	compound	NOUN
eurjchem-2413	159	9	h53	h53	PROPN
eurjchem-2413	159	10	of	of	ADP
eurjchem-2413	159	11	the	the	DET
eurjchem-2413	159	12	database	database	NOUN
eurjchem-2413	159	13	.	.	PUNCT
eurjchem-2413	160	1	in	in	ADP
eurjchem-2413	160	2	this	this	DET
eurjchem-2413	160	3	study	study	NOUN
eurjchem-2413	160	4	,	,	PUNCT
eurjchem-2413	160	5	two	two	NUM
eurjchem-2413	160	6	approaches	approach	NOUN
eurjchem-2413	160	7	provided	provide	VERB
eurjchem-2413	160	8	by	by	ADP
eurjchem-2413	160	9	qsarins	qsarin	NOUN
eurjchem-2413	160	10	were	be	AUX
eurjchem-2413	160	11	used	use	VERB
eurjchem-2413	160	12	to	to	PART
eurjchem-2413	160	13	explain	explain	VERB
eurjchem-2413	160	14	the	the	DET
eurjchem-2413	160	15	ad	ad	NOUN
eurjchem-2413	160	16	of	of	ADP
eurjchem-2413	160	17	the	the	DET
eurjchem-2413	160	18	model	model	NOUN
eurjchem-2413	160	19	.	.	PUNCT
eurjchem-2413	161	1	first	first	ADV
eurjchem-2413	161	2	,	,	PUNCT
eurjchem-2413	161	3	the	the	DET
eurjchem-2413	161	4	williams	williams	PROPN
eurjchem-2413	161	5	plot	plot	NOUN
eurjchem-2413	161	6	was	be	AUX
eurjchem-2413	161	7	used	use	VERB
eurjchem-2413	161	8	to	to	PART
eurjchem-2413	161	9	ensure	ensure	VERB
eurjchem-2413	161	10	that	that	SCONJ
eurjchem-2413	161	11	compounds	compound	NOUN
eurjchem-2413	161	12	outside	outside	ADP
eurjchem-2413	161	13	the	the	DET
eurjchem-2413	161	14	range	range	NOUN
eurjchem-2413	161	15	can	can	AUX
eurjchem-2413	161	16	be	be	AUX
eurjchem-2413	161	17	considered	consider	VERB
eurjchem-2413	161	18	outliers	outlier	NOUN
eurjchem-2413	161	19	,	,	PUNCT
eurjchem-2413	161	20	while	while	SCONJ
eurjchem-2413	161	21	the	the	DET
eurjchem-2413	161	22	accurate	accurate	ADJ
eurjchem-2413	161	23	prediction	prediction	NOUN
eurjchem-2413	161	24	of	of	ADP
eurjchem-2413	161	25	the	the	DET
eurjchem-2413	161	26	model	model	NOUN
eurjchem-2413	161	27	has	have	VERB
eurjchem-2413	161	28	leverage	leverage	NOUN
eurjchem-2413	161	29	values	value	NOUN
eurjchem-2413	161	30	below	below	ADP
eurjchem-2413	161	31	the	the	DET
eurjchem-2413	161	32	critical	critical	ADJ
eurjchem-2413	161	33	leverage	leverage	NOUN
eurjchem-2413	161	34	of	of	ADP
eurjchem-2413	161	35	±3	±3	ADJ
eurjchem-2413	161	36	standard	standard	ADJ
eurjchem-2413	161	37	deviations	deviation	NOUN
eurjchem-2413	161	38	.	.	PUNCT
eurjchem-2413	162	1	second	second	ADJ
eurjchem-2413	162	2	,	,	PUNCT
eurjchem-2413	162	3	the	the	DET
eurjchem-2413	162	4	insubria	insubria	ADJ
eurjchem-2413	162	5	plot	plot	NOUN
eurjchem-2413	162	6	was	be	AUX
eurjchem-2413	162	7	used	use	VERB
eurjchem-2413	162	8	to	to	PART
eurjchem-2413	162	9	estimate	estimate	VERB
eurjchem-2413	162	10	the	the	DET
eurjchem-2413	162	11	reliability	reliability	NOUN
eurjchem-2413	162	12	of	of	ADP
eurjchem-2413	162	13	the	the	DET
eurjchem-2413	162	14	predictions	prediction	NOUN
eurjchem-2413	162	15	of	of	ADP
eurjchem-2413	162	16	compounds	compound	NOUN
eurjchem-2413	162	17	that	that	PRON
eurjchem-2413	162	18	exhibit	exhibit	VERB
eurjchem-2413	162	19	no	no	DET
eurjchem-2413	162	20	experimental	experimental	ADJ
eurjchem-2413	162	21	response	response	NOUN
eurjchem-2413	162	22	and	and	CCONJ
eurjchem-2413	162	23	to	to	PART
eurjchem-2413	162	24	compare	compare	VERB
eurjchem-2413	162	25	them	they	PRON
eurjchem-2413	162	26	with	with	ADP
eurjchem-2413	162	27	the	the	DET
eurjchem-2413	162	28	predictions	prediction	NOUN
eurjchem-2413	162	29	from	from	ADP
eurjchem-2413	162	30	the	the	DET
eurjchem-2413	162	31	database	database	NOUN
eurjchem-2413	162	32	.	.	PUNCT
eurjchem-2413	163	1	on	on	ADP
eurjchem-2413	163	2	the	the	DET
eurjchem-2413	163	3	other	other	ADJ
eurjchem-2413	163	4	hand	hand	NOUN
eurjchem-2413	163	5	,	,	PUNCT
eurjchem-2413	163	6	appropriate	appropriate	ADJ
eurjchem-2413	163	7	measurement	measurement	NOUN
eurjchem-2413	163	8	of	of	ADP
eurjchem-2413	163	9	goodnessof	goodnessof	NOUN
eurjchem-2413	163	10	-	-	PUNCT
eurjchem-2413	163	11	fit	fit	NOUN
eurjchem-2413	163	12	,	,	PUNCT
eurjchem-2413	163	13	robustness	robustness	NOUN
eurjchem-2413	163	14	,	,	PUNCT
eurjchem-2413	163	15	and	and	CCONJ
eurjchem-2413	163	16	predictivity	predictivity	NOUN
eurjchem-2413	163	17	of	of	ADP
eurjchem-2413	163	18	the	the	DET
eurjchem-2413	163	19	model	model	NOUN
eurjchem-2413	163	20	are	be	AUX
eurjchem-2413	163	21	discussed	discuss	VERB
eurjchem-2413	163	22	in	in	ADP
eurjchem-2413	163	23	principle	principle	NOUN
eurjchem-2413	163	24	iv	iv	NUM
eurjchem-2413	164	1	[	[	X
eurjchem-2413	164	2	24	24	NUM
eurjchem-2413	164	3	]	]	PUNCT
eurjchem-2413	164	4	.	.	PUNCT
eurjchem-2413	165	1	in	in	ADP
eurjchem-2413	165	2	this	this	DET
eurjchem-2413	165	3	regard	regard	NOUN
eurjchem-2413	165	4	,	,	PUNCT
eurjchem-2413	165	5	the	the	DET
eurjchem-2413	165	6	coefficient	coefficient	NOUN
eurjchem-2413	165	7	of	of	ADP
eurjchem-2413	165	8	determination	determination	NOUN
eurjchem-2413	165	9	r2	r2	PROPN
eurjchem-2413	165	10	is	be	AUX
eurjchem-2413	165	11	used	use	VERB
eurjchem-2413	165	12	to	to	PART
eurjchem-2413	165	13	assess	assess	VERB
eurjchem-2413	165	14	the	the	DET
eurjchem-2413	165	15	fit	fit	NOUN
eurjchem-2413	165	16	,	,	PUNCT
eurjchem-2413	165	17	and	and	CCONJ
eurjchem-2413	165	18	the	the	DET
eurjchem-2413	165	19	effectiveness	effectiveness	NOUN
eurjchem-2413	165	20	of	of	ADP
eurjchem-2413	165	21	the	the	DET
eurjchem-2413	165	22	model	model	NOUN
eurjchem-2413	165	23	is	be	AUX
eurjchem-2413	165	24	evaluated	evaluate	VERB
eurjchem-2413	165	25	using	use	VERB
eurjchem-2413	165	26	the	the	DET
eurjchem-2413	165	27	modified	modify	VERB
eurjchem-2413	165	28	form	form	NOUN
eurjchem-2413	165	29	of	of	ADP
eurjchem-2413	165	30	r2adj	r2adj	PROPN
eurjchem-2413	165	31	.	.	PUNCT
eurjchem-2413	166	1	in	in	ADP
eurjchem-2413	166	2	this	this	DET
eurjchem-2413	166	3	study	study	NOUN
eurjchem-2413	166	4	,	,	PUNCT
eurjchem-2413	166	5	the	the	DET
eurjchem-2413	166	6	cross	cross	ADJ
eurjchem-2413	166	7	-	-	ADJ
eurjchem-2413	166	8	validation	validation	ADJ
eurjchem-2413	166	9	strategies	strategy	NOUN
eurjchem-2413	166	10	implemented	implement	VERB
eurjchem-2413	166	11	in	in	ADP
eurjchem-2413	166	12	qsarins	qsarin	NOUN
eurjchem-2413	166	13	were	be	AUX
eurjchem-2413	166	14	also	also	ADV
eurjchem-2413	166	15	used	use	VERB
eurjchem-2413	166	16	to	to	PART
eurjchem-2413	166	17	check	check	VERB
eurjchem-2413	166	18	the	the	DET
eurjchem-2413	166	19	robustness	robustness	NOUN
eurjchem-2413	166	20	of	of	ADP
eurjchem-2413	166	21	the	the	DET
eurjchem-2413	166	22	model	model	NOUN
eurjchem-2413	166	23	.	.	PUNCT
eurjchem-2413	167	1	loo	loo	AUX
eurjchem-2413	167	2	(	(	PUNCT
eurjchem-2413	167	3	leaving	leave	VERB
eurjchem-2413	167	4	one	one	NUM
eurjchem-2413	167	5	out	out	ADP
eurjchem-2413	167	6	)	)	PUNCT
eurjchem-2413	167	7	,	,	PUNCT
eurjchem-2413	167	8	which	which	PRON
eurjchem-2413	167	9	is	be	AUX
eurjchem-2413	167	10	known	know	VERB
eurjchem-2413	167	11	as	as	ADP
eurjchem-2413	167	12	a	a	DET
eurjchem-2413	167	13	widely	widely	ADV
eurjchem-2413	167	14	used	use	VERB
eurjchem-2413	167	15	technique	technique	NOUN
eurjchem-2413	167	16	in	in	ADP
eurjchem-2413	167	17	qsar	qsar	NOUN
eurjchem-2413	167	18	,	,	PUNCT
eurjchem-2413	167	19	was	be	AUX
eurjchem-2413	167	20	also	also	ADV
eurjchem-2413	167	21	discussed	discuss	VERB
eurjchem-2413	167	22	here	here	ADV
eurjchem-2413	167	23	,	,	PUNCT
eurjchem-2413	167	24	in	in	ADP
eurjchem-2413	167	25	which	which	PRON
eurjchem-2413	167	26	a	a	DET
eurjchem-2413	167	27	compound	compound	NOUN
eurjchem-2413	167	28	is	be	AUX
eurjchem-2413	167	29	repeatedly	repeatedly	ADV
eurjchem-2413	167	30	excluded	exclude	VERB
eurjchem-2413	167	31	from	from	ADP
eurjchem-2413	167	32	the	the	DET
eurjchem-2413	167	33	data	datum	NOUN
eurjchem-2413	167	34	set	set	VERB
eurjchem-2413	167	35	and	and	CCONJ
eurjchem-2413	167	36	the	the	DET
eurjchem-2413	167	37	model	model	NOUN
eurjchem-2413	167	38	with	with	ADP
eurjchem-2413	167	39	the	the	DET
eurjchem-2413	167	40	remaining	remain	VERB
eurjchem-2413	167	41	compounds	compound	NOUN
eurjchem-2413	167	42	is	be	AUX
eurjchem-2413	167	43	calculated	calculate	VERB
eurjchem-2413	167	44	.	.	PUNCT
eurjchem-2413	168	1	however	however	ADV
eurjchem-2413	168	2	,	,	PUNCT
eurjchem-2413	168	3	a	a	DET
eurjchem-2413	168	4	single	single	ADJ
eurjchem-2413	168	5	compound	compound	NOUN
eurjchem-2413	168	6	disturbance	disturbance	NOUN
eurjchem-2413	168	7	is	be	AUX
eurjchem-2413	168	8	too	too	ADV
eurjchem-2413	168	9	small	small	ADJ
eurjchem-2413	168	10	to	to	PART
eurjchem-2413	168	11	establish	establish	VERB
eurjchem-2413	168	12	the	the	DET
eurjchem-2413	168	13	real	real	ADJ
eurjchem-2413	168	14	robustness	robustness	NOUN
eurjchem-2413	168	15	of	of	ADP
eurjchem-2413	168	16	the	the	DET
eurjchem-2413	168	17	model	model	NOUN
eurjchem-2413	168	18	in	in	ADP
eurjchem-2413	168	19	large	large	ADJ
eurjchem-2413	168	20	databases	database	NOUN
eurjchem-2413	168	21	.	.	PUNCT
eurjchem-2413	169	1	on	on	ADP
eurjchem-2413	169	2	the	the	DET
eurjchem-2413	169	3	other	other	ADJ
eurjchem-2413	169	4	hand	hand	NOUN
eurjchem-2413	169	5	,	,	PUNCT
eurjchem-2413	169	6	lmo	lmo	PROPN
eurjchem-2413	169	7	(	(	PUNCT
eurjchem-2413	169	8	leaving	leave	VERB
eurjchem-2413	169	9	many	many	ADJ
eurjchem-2413	169	10	out	out	ADP
eurjchem-2413	169	11	)	)	PUNCT
eurjchem-2413	169	12	,	,	PUNCT
eurjchem-2413	169	13	implemented	implement	VERB
eurjchem-2413	169	14	in	in	ADP
eurjchem-2413	169	15	qsarins	qsarin	NOUN
eurjchem-2413	169	16	,	,	PUNCT
eurjchem-2413	169	17	is	be	AUX
eurjchem-2413	169	18	also	also	ADV
eurjchem-2413	169	19	used	use	VERB
eurjchem-2413	169	20	to	to	PART
eurjchem-2413	169	21	study	study	VERB
eurjchem-2413	169	22	the	the	DET
eurjchem-2413	169	23	behaviour	behaviour	NOUN
eurjchem-2413	169	24	of	of	ADP
eurjchem-2413	169	25	the	the	DET
eurjchem-2413	169	26	model	model	NOUN
eurjchem-2413	169	27	when	when	SCONJ
eurjchem-2413	169	28	a	a	DET
eurjchem-2413	169	29	large	large	ADJ
eurjchem-2413	169	30	number	number	NOUN
eurjchem-2413	169	31	of	of	ADP
eurjchem-2413	169	32	compounds	compound	NOUN
eurjchem-2413	169	33	are	be	AUX
eurjchem-2413	169	34	excluded	exclude	VERB
eurjchem-2413	169	35	[	[	PUNCT
eurjchem-2413	169	36	24	24	NUM
eurjchem-2413	169	37	]	]	PUNCT
eurjchem-2413	169	38	.	.	PUNCT
eurjchem-2413	170	1	the	the	DET
eurjchem-2413	170	2	y	y	NOUN
eurjchem-2413	170	3	-	-	PUNCT
eurjchem-2413	170	4	randomization	randomization	NOUN
eurjchem-2413	170	5	procedure	procedure	NOUN
eurjchem-2413	170	6	is	be	AUX
eurjchem-2413	170	7	applied	apply	VERB
eurjchem-2413	170	8	to	to	PART
eurjchem-2413	170	9	demonstrate	demonstrate	VERB
eurjchem-2413	170	10	that	that	SCONJ
eurjchem-2413	170	11	the	the	DET
eurjchem-2413	170	12	model	model	NOUN
eurjchem-2413	170	13	is	be	AUX
eurjchem-2413	170	14	not	not	PART
eurjchem-2413	170	15	the	the	DET
eurjchem-2413	170	16	result	result	NOUN
eurjchem-2413	170	17	of	of	ADP
eurjchem-2413	170	18	a	a	DET
eurjchem-2413	170	19	casual	casual	ADJ
eurjchem-2413	170	20	correlation	correlation	NOUN
eurjchem-2413	170	21	.	.	PUNCT
eurjchem-2413	171	1	when	when	SCONJ
eurjchem-2413	171	2	the	the	DET
eurjchem-2413	171	3	model	model	NOUN
eurjchem-2413	171	4	is	be	AUX
eurjchem-2413	171	5	internally	internally	ADV
eurjchem-2413	171	6	validated	validate	VERB
eurjchem-2413	171	7	and	and	CCONJ
eurjchem-2413	171	8	the	the	DET
eurjchem-2413	171	9	probability	probability	NOUN
eurjchem-2413	171	10	of	of	ADP
eurjchem-2413	171	11	casual	casual	ADJ
eurjchem-2413	171	12	correlation	correlation	NOUN
eurjchem-2413	171	13	is	be	AUX
eurjchem-2413	171	14	excluded	exclude	VERB
eurjchem-2413	171	15	,	,	PUNCT
eurjchem-2413	171	16	an	an	DET
eurjchem-2413	171	17	external	external	ADJ
eurjchem-2413	171	18	validation	validation	NOUN
eurjchem-2413	171	19	can	can	AUX
eurjchem-2413	171	20	be	be	AUX
eurjchem-2413	171	21	executed	execute	VERB
eurjchem-2413	171	22	,	,	PUNCT
eurjchem-2413	171	23	which	which	PRON
eurjchem-2413	171	24	predicts	predict	VERB
eurjchem-2413	171	25	new	new	ADJ
eurjchem-2413	171	26	compounds	compound	NOUN
eurjchem-2413	171	27	.	.	PUNCT
eurjchem-2413	172	1	the	the	DET
eurjchem-2413	172	2	procedure	procedure	NOUN
eurjchem-2413	172	3	is	be	AUX
eurjchem-2413	172	4	performed	perform	VERB
eurjchem-2413	172	5	by	by	ADP
eurjchem-2413	172	6	applying	apply	VERB
eurjchem-2413	172	7	the	the	DET
eurjchem-2413	172	8	model	model	NOUN
eurjchem-2413	172	9	equation	equation	NOUN
eurjchem-2413	172	10	,	,	PUNCT
eurjchem-2413	172	11	obtained	obtain	VERB
eurjchem-2413	172	12	from	from	ADP
eurjchem-2413	172	13	the	the	DET
eurjchem-2413	172	14	training	training	NOUN
eurjchem-2413	172	15	set	set	VERB
eurjchem-2413	172	16	compounds	compound	NOUN
eurjchem-2413	172	17	,	,	PUNCT
eurjchem-2413	172	18	to	to	ADP
eurjchem-2413	172	19	a	a	DET
eurjchem-2413	172	20	prediction	prediction	NOUN
eurjchem-2413	172	21	set	set	NOUN
eurjchem-2413	172	22	of	of	ADP
eurjchem-2413	172	23	compounds	compound	NOUN
eurjchem-2413	172	24	,	,	PUNCT
eurjchem-2413	172	25	which	which	PRON
eurjchem-2413	172	26	are	be	AUX
eurjchem-2413	172	27	excluded	exclude	VERB
eurjchem-2413	172	28	and	and	CCONJ
eurjchem-2413	172	29	will	will	AUX
eurjchem-2413	172	30	never	never	ADV
eurjchem-2413	172	31	be	be	AUX
eurjchem-2413	172	32	used	use	VERB
eurjchem-2413	172	33	in	in	ADP
eurjchem-2413	172	34	the	the	DET
eurjchem-2413	172	35	calculation	calculation	NOUN
eurjchem-2413	172	36	of	of	ADP
eurjchem-2413	172	37	the	the	DET
eurjchem-2413	172	38	model	model	NOUN
eurjchem-2413	172	39	.	.	PUNCT
eurjchem-2413	173	1	performance	performance	NOUN
eurjchem-2413	173	2	can	can	AUX
eurjchem-2413	173	3	be	be	AUX
eurjchem-2413	173	4	measured	measure	VERB
eurjchem-2413	173	5	using	use	VERB
eurjchem-2413	173	6	a	a	DET
eurjchem-2413	173	7	variety	variety	NOUN
eurjchem-2413	173	8	of	of	ADP
eurjchem-2413	173	9	factors	factor	NOUN
eurjchem-2413	173	10	,	,	PUNCT
eurjchem-2413	173	11	including	include	VERB
eurjchem-2413	173	12	rmseext	rmseext	NOUN
eurjchem-2413	173	13	,	,	PUNCT
eurjchem-2413	173	14	q2f1	q2f1	NOUN
eurjchem-2413	173	15	,	,	PUNCT
eurjchem-2413	173	16	q2f2	q2f2	ADV
eurjchem-2413	173	17	,	,	PUNCT
eurjchem-2413	173	18	q2f3	q2f3	PROPN
eurjchem-2413	173	19	,	,	PUNCT
eurjchem-2413	173	20	and	and	CCONJ
eurjchem-2413	173	21	ccc	ccc	PROPN
eurjchem-2413	173	22	.	.	PUNCT
eurjchem-2413	174	1	although	although	SCONJ
eurjchem-2413	174	2	principle	principle	NOUN
eurjchem-2413	174	3	v	v	NOUN
eurjchem-2413	174	4	is	be	AUX
eurjchem-2413	174	5	optional	optional	ADJ
eurjchem-2413	174	6	,	,	PUNCT
eurjchem-2413	174	7	we	we	PRON
eurjchem-2413	174	8	will	will	AUX
eurjchem-2413	174	9	come	come	VERB
eurjchem-2413	174	10	to	to	ADP
eurjchem-2413	174	11	an	an	DET
eurjchem-2413	174	12	understanding	understanding	NOUN
eurjchem-2413	174	13	based	base	VERB
eurjchem-2413	174	14	on	on	ADP
eurjchem-2413	174	15	the	the	DET
eurjchem-2413	174	16	relationship	relationship	NOUN
eurjchem-2413	174	17	established	establish	VERB
eurjchem-2413	174	18	between	between	ADP
eurjchem-2413	174	19	the	the	DET
eurjchem-2413	174	20	inhibitory	inhibitory	ADJ
eurjchem-2413	174	21	activity	activity	NOUN
eurjchem-2413	174	22	of	of	ADP
eurjchem-2413	174	23	benzofuran	benzofuran	ADJ
eurjchem-2413	174	24	and	and	CCONJ
eurjchem-2413	174	25	indole	indole	ADJ
eurjchem-2413	174	26	derivatives	derivative	NOUN
eurjchem-2413	174	27	against	against	ADP
eurjchem-2413	174	28	hkmt	hkmt	NOUN
eurjchem-2413	174	29	ezh2	ezh2	NOUN
eurjchem-2413	174	30	,	,	PUNCT
eurjchem-2413	174	31	and	and	CCONJ
eurjchem-2413	174	32	the	the	DET
eurjchem-2413	174	33	molecular	molecular	ADJ
eurjchem-2413	174	34	descriptors	descriptor	NOUN
eurjchem-2413	174	35	included	include	VERB
eurjchem-2413	174	36	in	in	ADP
eurjchem-2413	174	37	the	the	DET
eurjchem-2413	174	38	model	model	NOUN
eurjchem-2413	174	39	.	.	PUNCT
eurjchem-2413	175	1	2.5	2.5	NUM
eurjchem-2413	175	2	.	.	PUNCT
eurjchem-2413	176	1	molecular	molecular	ADJ
eurjchem-2413	176	2	docking	docking	NOUN
eurjchem-2413	176	3	study	study	VERB
eurjchem-2413	176	4	the	the	DET
eurjchem-2413	176	5	molecular	molecular	ADJ
eurjchem-2413	176	6	docking	docking	NOUN
eurjchem-2413	176	7	procedure	procedure	NOUN
eurjchem-2413	176	8	is	be	AUX
eurjchem-2413	176	9	broadly	broadly	ADV
eurjchem-2413	176	10	used	use	VERB
eurjchem-2413	176	11	for	for	ADP
eurjchem-2413	176	12	calculating	calculate	VERB
eurjchem-2413	176	13	the	the	DET
eurjchem-2413	176	14	binding	bind	VERB
eurjchem-2413	176	15	affinities	affinity	NOUN
eurjchem-2413	176	16	for	for	ADP
eurjchem-2413	176	17	a	a	DET
eurjchem-2413	176	18	number	number	NOUN
eurjchem-2413	176	19	of	of	ADP
eurjchem-2413	176	20	ligand	ligand	ADJ
eurjchem-2413	176	21	molecules	molecule	NOUN
eurjchem-2413	176	22	.	.	PUNCT
eurjchem-2413	177	1	transitional	transitional	ADJ
eurjchem-2413	177	2	steps	step	NOUN
eurjchem-2413	177	3	,	,	PUNCT
eurjchem-2413	177	4	such	such	ADJ
eurjchem-2413	177	5	as	as	ADP
eurjchem-2413	177	6	pdbqt	pdbqt	ADJ
eurjchem-2413	177	7	files	file	NOUN
eurjchem-2413	177	8	for	for	ADP
eurjchem-2413	177	9	protein	protein	NOUN
eurjchem-2413	177	10	and	and	CCONJ
eurjchem-2413	177	11	ligand	ligand	ADJ
eurjchem-2413	177	12	preparation	preparation	NOUN
eurjchem-2413	177	13	and	and	CCONJ
eurjchem-2413	177	14	grid	grid	NOUN
eurjchem-2413	177	15	box	box	PROPN
eurjchem-2413	177	16	creation	creation	NOUN
eurjchem-2413	177	17	,	,	PUNCT
eurjchem-2413	177	18	were	be	AUX
eurjchem-2413	177	19	accomplished	accomplish	VERB
eurjchem-2413	177	20	using	use	VERB
eurjchem-2413	177	21	the	the	DET
eurjchem-2413	177	22	graphical	graphical	ADJ
eurjchem-2413	177	23	user	user	NOUN
eurjchem-2413	177	24	interface	interface	NOUN
eurjchem-2413	177	25	of	of	ADP
eurjchem-2413	177	26	autodock	autodock	NOUN
eurjchem-2413	177	27	tools	tool	NOUN
eurjchem-2413	177	28	(	(	PUNCT
eurjchem-2413	177	29	adt	adt	NOUN
eurjchem-2413	177	30	)	)	PUNCT
eurjchem-2413	178	1	[	[	X
eurjchem-2413	178	2	25	25	NUM
eurjchem-2413	178	3	]	]	PUNCT
eurjchem-2413	178	4	.	.	PUNCT
eurjchem-2413	179	1	it	it	PRON
eurjchem-2413	179	2	allocates	allocate	VERB
eurjchem-2413	179	3	polar	polar	ADJ
eurjchem-2413	179	4	hydrogens	hydrogen	NOUN
eurjchem-2413	179	5	,	,	PUNCT
eurjchem-2413	179	6	aggregate	aggregate	ADJ
eurjchem-2413	179	7	atom	atom	NOUN
eurjchem-2413	179	8	kollman	kollman	NOUN
eurjchem-2413	179	9	charges	charge	NOUN
eurjchem-2413	179	10	,	,	PUNCT
eurjchem-2413	179	11	solvation	solvation	NOUN
eurjchem-2413	179	12	parameters	parameter	NOUN
eurjchem-2413	179	13	,	,	PUNCT
eurjchem-2413	179	14	and	and	CCONJ
eurjchem-2413	179	15	fragmental	fragmental	ADJ
eurjchem-2413	179	16	volume	volume	NOUN
eurjchem-2413	179	17	to	to	ADP
eurjchem-2413	179	18	the	the	DET
eurjchem-2413	179	19	protein	protein	NOUN
eurjchem-2413	179	20	structure	structure	NOUN
eurjchem-2413	179	21	.	.	PUNCT
eurjchem-2413	180	1	the	the	DET
eurjchem-2413	180	2	three	three	NUM
eurjchem-2413	180	3	-	-	PUNCT
eurjchem-2413	180	4	dimensional	dimensional	ADJ
eurjchem-2413	180	5	x	x	NOUN
eurjchem-2413	180	6	-	-	NOUN
eurjchem-2413	180	7	ray	ray	NOUN
eurjchem-2413	180	8	crystal	crystal	NOUN
eurjchem-2413	180	9	structure	structure	NOUN
eurjchem-2413	180	10	of	of	ADP
eurjchem-2413	180	11	the	the	DET
eurjchem-2413	180	12	human	human	ADJ
eurjchem-2413	180	13	enhancer	enhancer	NOUN
eurjchem-2413	180	14	of	of	ADP
eurjchem-2413	180	15	zeste	zeste	NOUN
eurjchem-2413	180	16	homolog	homolog	PROPN
eurjchem-2413	180	17	2	2	NUM
eurjchem-2413	180	18	(	(	PUNCT
eurjchem-2413	180	19	ezh2	ezh2	NOUN
eurjchem-2413	180	20	)	)	PUNCT
eurjchem-2413	180	21	protein	protein	NOUN
eurjchem-2413	180	22	,	,	PUNCT
eurjchem-2413	180	23	deposited	deposit	VERB
eurjchem-2413	180	24	in	in	ADP
eurjchem-2413	180	25	the	the	DET
eurjchem-2413	180	26	rcsb	rcsb	ADJ
eurjchem-2413	180	27	protein	protein	NOUN
eurjchem-2413	180	28	data	datum	NOUN
eurjchem-2413	180	29	bank	bank	NOUN
eurjchem-2413	180	30	(	(	PUNCT
eurjchem-2413	180	31	https://www.rcsb.org/	https://www.rcsb.org/	ADJ
eurjchem-2413	180	32	)	)	PUNCT
eurjchem-2413	180	33	,	,	PUNCT
eurjchem-2413	180	34	with	with	ADP
eurjchem-2413	180	35	pdb	pdb	PROPN
eurjchem-2413	181	1	i	i	PROPN
eurjchem-2413	181	2	d	d	PROPN
eurjchem-2413	181	3	:	:	PUNCT
eurjchem-2413	181	4	4mi0	4mi0	NUM
eurjchem-2413	181	5	,	,	PUNCT
eurjchem-2413	181	6	was	be	AUX
eurjchem-2413	181	7	downloaded	download	VERB
eurjchem-2413	181	8	.	.	PUNCT
eurjchem-2413	182	1	the	the	DET
eurjchem-2413	182	2	cofactors	cofactor	NOUN
eurjchem-2413	182	3	and	and	CCONJ
eurjchem-2413	182	4	water	water	NOUN
eurjchem-2413	182	5	molecules	molecule	NOUN
eurjchem-2413	182	6	were	be	AUX
eurjchem-2413	182	7	excluded	exclude	VERB
eurjchem-2413	182	8	from	from	ADP
eurjchem-2413	182	9	the	the	DET
eurjchem-2413	182	10	protein	protein	NOUN
eurjchem-2413	182	11	moiety	moiety	NOUN
eurjchem-2413	182	12	.	.	PUNCT
eurjchem-2413	183	1	autodock	autodock	NOUN
eurjchem-2413	183	2	saved	save	VERB
eurjchem-2413	183	3	the	the	DET
eurjchem-2413	183	4	organized	organized	ADJ
eurjchem-2413	183	5	file	file	NOUN
eurjchem-2413	183	6	in	in	ADP
eurjchem-2413	183	7	pdbqt	pdbqt	ADJ
eurjchem-2413	183	8	format	format	NOUN
eurjchem-2413	183	9	.	.	PUNCT
eurjchem-2413	184	1	auto	auto	NOUN
eurjchem-2413	184	2	grid	grid	NOUN
eurjchem-2413	184	3	was	be	AUX
eurjchem-2413	184	4	used	use	VERB
eurjchem-2413	184	5	for	for	ADP
eurjchem-2413	184	6	preparing	prepare	VERB
eurjchem-2413	184	7	the	the	DET
eurjchem-2413	184	8	grid	grid	NOUN
eurjchem-2413	184	9	map	map	NOUN
eurjchem-2413	184	10	using	use	VERB
eurjchem-2413	184	11	a	a	DET
eurjchem-2413	184	12	grid	grid	NOUN
eurjchem-2413	184	13	box	box	NOUN
eurjchem-2413	184	14	.	.	PUNCT
eurjchem-2413	185	1	the	the	DET
eurjchem-2413	185	2	size	size	NOUN
eurjchem-2413	185	3	of	of	ADP
eurjchem-2413	185	4	the	the	DET
eurjchem-2413	185	5	grid	grid	NOUN
eurjchem-2413	185	6	box	box	PROPN
eurjchem-2413	185	7	was	be	AUX
eurjchem-2413	185	8	set	set	VERB
eurjchem-2413	185	9	to	to	ADP
eurjchem-2413	185	10	60×60×60	60×60×60	NUM
eurjchem-2413	185	11	xyz	xyz	NOUN
eurjchem-2413	185	12	points	point	NOUN
eurjchem-2413	185	13	with	with	ADP
eurjchem-2413	185	14	a	a	DET
eurjchem-2413	185	15	spacing	spacing	NOUN
eurjchem-2413	185	16	of	of	ADP
eurjchem-2413	185	17	0.375	0.375	NUM
eurjchem-2413	185	18	å	å	NOUN
eurjchem-2413	185	19	and	and	CCONJ
eurjchem-2413	185	20	the	the	DET
eurjchem-2413	185	21	centre	centre	NOUN
eurjchem-2413	185	22	of	of	ADP
eurjchem-2413	185	23	the	the	DET
eurjchem-2413	185	24	grid	grid	PROPN
eurjchem-2413	185	25	box	box	PROPN
eurjchem-2413	185	26	was	be	AUX
eurjchem-2413	185	27	selected	select	VERB
eurjchem-2413	185	28	at	at	ADP
eurjchem-2413	185	29	dimensions	dimension	NOUN
eurjchem-2413	185	30	(	(	PUNCT
eurjchem-2413	185	31	x	x	X
eurjchem-2413	185	32	,	,	PUNCT
eurjchem-2413	185	33	y	y	PROPN
eurjchem-2413	185	34	,	,	PUNCT
eurjchem-2413	185	35	and	and	CCONJ
eurjchem-2413	185	36	z	z	X
eurjchem-2413	185	37	):	):	PUNCT
eurjchem-2413	185	38	13.862	13.862	NUM
eurjchem-2413	185	39	,	,	PUNCT
eurjchem-2413	185	40	49.626	49.626	NUM
eurjchem-2413	185	41	and	and	CCONJ
eurjchem-2413	185	42	20.597	20.597	NUM
eurjchem-2413	185	43	.	.	PUNCT
eurjchem-2413	186	1	in	in	ADP
eurjchem-2413	186	2	order	order	NOUN
eurjchem-2413	186	3	to	to	PART
eurjchem-2413	186	4	minimize	minimize	VERB
eurjchem-2413	186	5	the	the	DET
eurjchem-2413	186	6	computation	computation	NOUN
eurjchem-2413	186	7	time	time	NOUN
eurjchem-2413	186	8	,	,	PUNCT
eurjchem-2413	186	9	a	a	DET
eurjchem-2413	186	10	scoring	scoring	NOUN
eurjchem-2413	186	11	grid	grid	NOUN
eurjchem-2413	186	12	is	be	AUX
eurjchem-2413	186	13	calculated	calculate	VERB
eurjchem-2413	186	14	from	from	ADP
eurjchem-2413	186	15	the	the	DET
eurjchem-2413	186	16	ligand	ligand	ADJ
eurjchem-2413	186	17	structure	structure	NOUN
eurjchem-2413	186	18	.	.	PUNCT
eurjchem-2413	187	1	autodock	autodock	PROPN
eurjchem-2413	187	2	vina	vina	PROPN
eurjchem-2413	187	3	[	[	X
eurjchem-2413	187	4	26	26	NUM
eurjchem-2413	187	5	]	]	PUNCT
eurjchem-2413	187	6	was	be	AUX
eurjchem-2413	187	7	used	use	VERB
eurjchem-2413	187	8	to	to	PART
eurjchem-2413	187	9	perform	perform	VERB
eurjchem-2413	187	10	the	the	DET
eurjchem-2413	187	11	docking	docking	NOUN
eurjchem-2413	187	12	using	use	VERB
eurjchem-2413	187	13	protein	protein	NOUN
eurjchem-2413	187	14	and	and	CCONJ
eurjchem-2413	187	15	ligand	ligand	ADJ
eurjchem-2413	187	16	information	information	NOUN
eurjchem-2413	187	17	along	along	ADP
eurjchem-2413	187	18	with	with	ADP
eurjchem-2413	187	19	grid	grid	NOUN
eurjchem-2413	187	20	box	box	NOUN
eurjchem-2413	187	21	properties	property	NOUN
eurjchem-2413	187	22	.	.	PUNCT
eurjchem-2413	188	1	during	during	ADP
eurjchem-2413	188	2	docking	docking	NOUN
eurjchem-2413	188	3	,	,	PUNCT
eurjchem-2413	188	4	both	both	CCONJ
eurjchem-2413	188	5	the	the	DET
eurjchem-2413	188	6	protein	protein	NOUN
eurjchem-2413	188	7	and	and	CCONJ
eurjchem-2413	188	8	ligands	ligand	NOUN
eurjchem-2413	188	9	were	be	AUX
eurjchem-2413	188	10	considered	consider	VERB
eurjchem-2413	188	11	rigid	rigid	ADJ
eurjchem-2413	188	12	.	.	PUNCT
eurjchem-2413	189	1	the	the	DET
eurjchem-2413	189	2	pose	pose	NOUN
eurjchem-2413	189	3	with	with	ADP
eurjchem-2413	189	4	the	the	DET
eurjchem-2413	189	5	highest	high	ADJ
eurjchem-2413	189	6	negative	negative	ADJ
eurjchem-2413	189	7	energy	energy	NOUN
eurjchem-2413	189	8	of	of	ADP
eurjchem-2413	189	9	binding	bind	VERB
eurjchem-2413	189	10	affinity	affinity	NOUN
eurjchem-2413	189	11	was	be	AUX
eurjchem-2413	189	12	selected	select	VERB
eurjchem-2413	189	13	and	and	CCONJ
eurjchem-2413	189	14	aligned	align	VERB
eurjchem-2413	189	15	with	with	ADP
eurjchem-2413	189	16	the	the	DET
eurjchem-2413	189	17	protein	protein	NOUN
eurjchem-2413	189	18	structure	structure	NOUN
eurjchem-2413	189	19	for	for	ADP
eurjchem-2413	189	20	further	further	ADJ
eurjchem-2413	189	21	analysis	analysis	NOUN
eurjchem-2413	189	22	.	.	PUNCT
eurjchem-2413	190	1	2.6	2.6	NUM
eurjchem-2413	190	2	.	.	PUNCT
eurjchem-2413	191	1	virtual	virtual	ADJ
eurjchem-2413	191	2	screening	screen	VERB
eurjchem-2413	191	3	the	the	DET
eurjchem-2413	191	4	validation	validation	NOUN
eurjchem-2413	191	5	movements	movement	NOUN
eurjchem-2413	191	6	designated	designate	VERB
eurjchem-2413	191	7	for	for	ADP
eurjchem-2413	191	8	the	the	DET
eurjchem-2413	191	9	proposed	propose	VERB
eurjchem-2413	191	10	model	model	NOUN
eurjchem-2413	191	11	have	have	AUX
eurjchem-2413	191	12	proven	prove	VERB
eurjchem-2413	191	13	their	their	PRON
eurjchem-2413	191	14	effectiveness	effectiveness	NOUN
eurjchem-2413	191	15	for	for	ADP
eurjchem-2413	191	16	the	the	DET
eurjchem-2413	191	17	application	application	NOUN
eurjchem-2413	191	18	and	and	CCONJ
eurjchem-2413	191	19	are	be	AUX
eurjchem-2413	191	20	therefore	therefore	ADV
eurjchem-2413	191	21	used	use	VERB
eurjchem-2413	191	22	in	in	ADP
eurjchem-2413	191	23	the	the	DET
eurjchem-2413	191	24	identification	identification	NOUN
eurjchem-2413	191	25	or	or	CCONJ
eurjchem-2413	191	26	selection	selection	NOUN
eurjchem-2413	191	27	of	of	ADP
eurjchem-2413	191	28	new	new	ADJ
eurjchem-2413	191	29	compounds	compound	NOUN
eurjchem-2413	191	30	as	as	ADP
eurjchem-2413	191	31	hkmt	hkmt	ADJ
eurjchem-2413	191	32	ezh2	ezh2	NOUN
eurjchem-2413	191	33	inhibitors	inhibitor	NOUN
eurjchem-2413	191	34	.	.	PUNCT
eurjchem-2413	192	1	however	however	ADV
eurjchem-2413	192	2	,	,	PUNCT
eurjchem-2413	192	3	it	it	PRON
eurjchem-2413	192	4	is	be	AUX
eurjchem-2413	192	5	not	not	PART
eurjchem-2413	192	6	suitable	suitable	ADJ
eurjchem-2413	192	7	to	to	AUX
eurjchem-2413	192	8	screen	screen	VERB
eurjchem-2413	192	9	structurally	structurally	ADV
eurjchem-2413	192	10	different	different	ADJ
eurjchem-2413	192	11	compounds	compound	NOUN
eurjchem-2413	192	12	based	base	VERB
eurjchem-2413	192	13	on	on	ADP
eurjchem-2413	192	14	the	the	DET
eurjchem-2413	192	15	characteristics	characteristic	NOUN
eurjchem-2413	192	16	of	of	ADP
eurjchem-2413	192	17	the	the	DET
eurjchem-2413	192	18	database	database	NOUN
eurjchem-2413	192	19	(	(	PUNCT
eurjchem-2413	192	20	all	all	DET
eurjchem-2413	192	21	compounds	compound	NOUN
eurjchem-2413	192	22	have	have	AUX
eurjchem-2413	192	23	a	a	DET
eurjchem-2413	192	24	common	common	ADJ
eurjchem-2413	192	25	scaffold	scaffold	NOUN
eurjchem-2413	192	26	)	)	PUNCT
eurjchem-2413	192	27	.	.	PUNCT
eurjchem-2413	193	1	because	because	SCONJ
eurjchem-2413	193	2	it	it	PRON
eurjchem-2413	193	3	is	be	AUX
eurjchem-2413	193	4	very	very	ADV
eurjchem-2413	193	5	likely	likely	ADJ
eurjchem-2413	193	6	that	that	SCONJ
eurjchem-2413	193	7	they	they	PRON
eurjchem-2413	193	8	were	be	AUX
eurjchem-2413	193	9	outside	outside	ADP
eurjchem-2413	193	10	the	the	DET
eurjchem-2413	193	11	domain	domain	NOUN
eurjchem-2413	193	12	of	of	ADP
eurjchem-2413	193	13	application	application	NOUN
eurjchem-2413	193	14	of	of	ADP
eurjchem-2413	193	15	the	the	DET
eurjchem-2413	193	16	model	model	NOUN
eurjchem-2413	193	17	,	,	PUNCT
eurjchem-2413	193	18	they	they	PRON
eurjchem-2413	193	19	would	would	AUX
eurjchem-2413	193	20	not	not	PART
eurjchem-2413	193	21	be	be	AUX
eurjchem-2413	193	22	considered	consider	VERB
eurjchem-2413	193	23	reliable	reliable	ADJ
eurjchem-2413	193	24	predictions	prediction	NOUN
eurjchem-2413	193	25	.	.	PUNCT
eurjchem-2413	194	1	in	in	ADP
eurjchem-2413	194	2	response	response	NOUN
eurjchem-2413	194	3	,	,	PUNCT
eurjchem-2413	194	4	the	the	DET
eurjchem-2413	194	5	three	three	NUM
eurjchem-2413	194	6	bestdesigned	bestdesigned	ADJ
eurjchem-2413	194	7	compounds	compound	NOUN
eurjchem-2413	194	8	derived	derive	VERB
eurjchem-2413	194	9	from	from	ADP
eurjchem-2413	194	10	h53	h53	PROPN
eurjchem-2413	194	11	in	in	ADP
eurjchem-2413	194	12	this	this	DET
eurjchem-2413	194	13	database	database	NOUN
eurjchem-2413	194	14	were	be	AUX
eurjchem-2413	194	15	screened	screen	VERB
eurjchem-2413	194	16	using	use	VERB
eurjchem-2413	194	17	the	the	DET
eurjchem-2413	194	18	model	model	NOUN
eurjchem-2413	194	19	formed	form	VERB
eurjchem-2413	194	20	by	by	ADP
eurjchem-2413	194	21	the	the	DET
eurjchem-2413	194	22	described	describe	VERB
eurjchem-2413	194	23	techniques	technique	NOUN
eurjchem-2413	194	24	.	.	PUNCT
eurjchem-2413	195	1	the	the	DET
eurjchem-2413	195	2	chemical	chemical	ADJ
eurjchem-2413	195	3	structure	structure	NOUN
eurjchem-2413	195	4	of	of	ADP
eurjchem-2413	195	5	these	these	DET
eurjchem-2413	195	6	compounds	compound	NOUN
eurjchem-2413	195	7	is	be	AUX
eurjchem-2413	195	8	shown	show	VERB
eurjchem-2413	195	9	in	in	ADP
eurjchem-2413	195	10	figure	figure	NOUN
eurjchem-2413	195	11	2	2	NUM
eurjchem-2413	195	12	.	.	NOUN
eurjchem-2413	195	13	2.7	2.7	NUM
eurjchem-2413	195	14	.	.	PUNCT
eurjchem-2413	196	1	molecular	molecular	ADJ
eurjchem-2413	196	2	dynamics	dynamic	NOUN
eurjchem-2413	196	3	(	(	PUNCT
eurjchem-2413	196	4	md	md	PROPN
eurjchem-2413	196	5	)	)	PUNCT
eurjchem-2413	196	6	simulation	simulation	PROPN
eurjchem-2413	196	7	md	md	PROPN
eurjchem-2413	196	8	simulation	simulation	PROPN
eurjchem-2413	196	9	was	be	AUX
eurjchem-2413	196	10	performed	perform	VERB
eurjchem-2413	196	11	on	on	ADP
eurjchem-2413	196	12	the	the	DET
eurjchem-2413	196	13	h53y	h53y	PROPN
eurjchem-2413	196	14	-	-	PUNCT
eurjchem-2413	196	15	associated	associate	VERB
eurjchem-2413	196	16	complex	complex	NOUN
eurjchem-2413	196	17	from	from	ADP
eurjchem-2413	196	18	the	the	DET
eurjchem-2413	196	19	molecular	molecular	ADJ
eurjchem-2413	196	20	docking	docking	NOUN
eurjchem-2413	196	21	trajectory	trajectory	NOUN
eurjchem-2413	196	22	with	with	ADP
eurjchem-2413	196	23	gromacs	gromacs	PROPN
eurjchem-2413	196	24	5.1	5.1	NUM
eurjchem-2413	196	25	software	software	NOUN
eurjchem-2413	196	26	.	.	PUNCT
eurjchem-2413	197	1	the	the	DET
eurjchem-2413	197	2	force	force	NOUN
eurjchem-2413	197	3	fields	field	NOUN
eurjchem-2413	197	4	utilised	utilise	VERB
eurjchem-2413	197	5	to	to	PART
eurjchem-2413	197	6	simulate	simulate	VERB
eurjchem-2413	197	7	the	the	DET
eurjchem-2413	197	8	protein	protein	NOUN
eurjchem-2413	197	9	complex	complex	NOUN
eurjchem-2413	197	10	were	be	AUX
eurjchem-2413	197	11	the	the	DET
eurjchem-2413	197	12	charmm36	charmm36	NOUN
eurjchem-2413	197	13	force	force	NOUN
eurjchem-2413	197	14	field	field	NOUN
eurjchem-2413	197	15	[	[	X
eurjchem-2413	197	16	27	27	NUM
eurjchem-2413	197	17	]	]	PUNCT
eurjchem-2413	197	18	and	and	CCONJ
eurjchem-2413	197	19	the	the	DET
eurjchem-2413	197	20	tip3p	tip3p	NUM
eurjchem-2413	197	21	water	water	NOUN
eurjchem-2413	197	22	model	model	NOUN
eurjchem-2413	197	23	[	[	X
eurjchem-2413	197	24	28	28	NUM
eurjchem-2413	197	25	]	]	PUNCT
eurjchem-2413	197	26	.	.	PUNCT
eurjchem-2413	198	1	hydrogens	hydrogen	NOUN
eurjchem-2413	198	2	were	be	AUX
eurjchem-2413	198	3	ignored	ignore	VERB
eurjchem-2413	198	4	during	during	ADP
eurjchem-2413	198	5	the	the	DET
eurjchem-2413	198	6	production	production	NOUN
eurjchem-2413	198	7	of	of	ADP
eurjchem-2413	198	8	the	the	DET
eurjchem-2413	198	9	protein	protein	NOUN
eurjchem-2413	198	10	topology	topology	NOUN
eurjchem-2413	198	11	file	file	NOUN
eurjchem-2413	198	12	because	because	SCONJ
eurjchem-2413	198	13	they	they	PRON
eurjchem-2413	198	14	will	will	AUX
eurjchem-2413	198	15	be	be	AUX
eurjchem-2413	198	16	added	add	VERB
eurjchem-2413	198	17	later	later	ADV
eurjchem-2413	198	18	.	.	PUNCT
eurjchem-2413	199	1	periodic	periodic	ADJ
eurjchem-2413	199	2	boundary	boundary	ADJ
eurjchem-2413	199	3	conditions	condition	NOUN
eurjchem-2413	199	4	were	be	AUX
eurjchem-2413	199	5	applied	apply	VERB
eurjchem-2413	199	6	to	to	ADP
eurjchem-2413	199	7	the	the	DET
eurjchem-2413	199	8	simulation	simulation	NOUN
eurjchem-2413	199	9	at	at	ADP
eurjchem-2413	199	10	310	310	NUM
eurjchem-2413	199	11	k	k	NOUN
eurjchem-2413	199	12	and	and	CCONJ
eurjchem-2413	199	13	1	1	NUM
eurjchem-2413	199	14	atm	atm	NOUN
eurjchem-2413	199	15	pressure	pressure	NOUN
eurjchem-2413	199	16	.	.	PUNCT
eurjchem-2413	200	1	the	the	DET
eurjchem-2413	200	2	avogadro	avogadro	PROPN
eurjchem-2413	200	3	software	software	NOUN
eurjchem-2413	200	4	[	[	X
eurjchem-2413	200	5	22	22	NUM
eurjchem-2413	200	6	]	]	PUNCT
eurjchem-2413	200	7	was	be	AUX
eurjchem-2413	200	8	used	use	VERB
eurjchem-2413	200	9	to	to	PART
eurjchem-2413	200	10	add	add	VERB
eurjchem-2413	200	11	hydrogen	hydrogen	NOUN
eurjchem-2413	200	12	atoms	atom	NOUN
eurjchem-2413	200	13	to	to	ADP
eurjchem-2413	200	14	the	the	DET
eurjchem-2413	200	15	docked	docked	ADJ
eurjchem-2413	200	16	h53y	h53y	PROPN
eurjchem-2413	200	17	molecule	molecule	NOUN
eurjchem-2413	200	18	.	.	PUNCT
eurjchem-2413	201	1	all	all	DET
eurjchem-2413	201	2	topology	topology	NOUN
eurjchem-2413	201	3	information	information	NOUN
eurjchem-2413	201	4	for	for	ADP
eurjchem-2413	201	5	the	the	DET
eurjchem-2413	201	6	ligand	ligand	NOUN
eurjchem-2413	201	7	was	be	AUX
eurjchem-2413	201	8	done	do	VERB
eurjchem-2413	201	9	with	with	ADP
eurjchem-2413	201	10	the	the	DET
eurjchem-2413	201	11	charmm	charmm	NOUN
eurjchem-2413	201	12	general	general	ADJ
eurjchem-2413	201	13	force	force	NOUN
eurjchem-2413	201	14	field	field	NOUN
eurjchem-2413	201	15	(	(	PUNCT
eurjchem-2413	201	16	cgenff	cgenff	NOUN
eurjchem-2413	201	17	)	)	PUNCT
eurjchem-2413	201	18	server	server	NOUN
eurjchem-2413	201	19	[	[	X
eurjchem-2413	201	20	29,30	29,30	NUM
eurjchem-2413	201	21	]	]	PUNCT
eurjchem-2413	201	22	.	.	PUNCT
eurjchem-2413	202	1	now	now	ADV
eurjchem-2413	202	2	,	,	PUNCT
eurjchem-2413	202	3	the	the	DET
eurjchem-2413	202	4	equilibration	equilibration	NOUN
eurjchem-2413	202	5	of	of	ADP
eurjchem-2413	202	6	the	the	DET
eurjchem-2413	202	7	system	system	NOUN
eurjchem-2413	202	8	was	be	AUX
eurjchem-2413	202	9	carried	carry	VERB
eurjchem-2413	202	10	out	out	ADP
eurjchem-2413	202	11	in	in	ADP
eurjchem-2413	202	12	two	two	NUM
eurjchem-2413	202	13	phases	phase	NOUN
eurjchem-2413	202	14	:	:	PUNCT
eurjchem-2413	202	15	nvt	nvt	PROPN
eurjchem-2413	202	16	ensemble	ensemble	ADJ
eurjchem-2413	202	17	(	(	PUNCT
eurjchem-2413	202	18	constant	constant	ADJ
eurjchem-2413	202	19	number	number	NOUN
eurjchem-2413	202	20	of	of	ADP
eurjchem-2413	202	21	particles	particle	NOUN
eurjchem-2413	202	22	,	,	PUNCT
eurjchem-2413	202	23	volume	volume	NOUN
eurjchem-2413	202	24	,	,	PUNCT
eurjchem-2413	202	25	and	and	CCONJ
eurjchem-2413	202	26	temperature	temperature	NOUN
eurjchem-2413	202	27	)	)	PUNCT
eurjchem-2413	202	28	,	,	PUNCT
eurjchem-2413	202	29	followed	follow	VERB
eurjchem-2413	202	30	by	by	ADP
eurjchem-2413	202	31	the	the	DET
eurjchem-2413	202	32	npt	npt	PROPN
eurjchem-2413	202	33	ensemble	ensemble	ADJ
eurjchem-2413	202	34	(	(	PUNCT
eurjchem-2413	202	35	constant	constant	ADJ
eurjchem-2413	202	36	number	number	NOUN
eurjchem-2413	202	37	of	of	ADP
eurjchem-2413	202	38	particles	particle	NOUN
eurjchem-2413	202	39	,	,	PUNCT
eurjchem-2413	202	40	pressure	pressure	NOUN
eurjchem-2413	202	41	,	,	PUNCT
eurjchem-2413	202	42	and	and	CCONJ
eurjchem-2413	202	43	temperature	temperature	NOUN
eurjchem-2413	202	44	)	)	PUNCT
eurjchem-2413	202	45	.	.	PUNCT
eurjchem-2413	203	1	here	here	ADV
eurjchem-2413	203	2	,	,	PUNCT
eurjchem-2413	203	3	1000	1000	NUM
eurjchem-2413	203	4	ps	ps	NOUN
eurjchem-2413	203	5	nvt	nvt	PROPN
eurjchem-2413	203	6	equilibration	equilibration	NOUN
eurjchem-2413	203	7	was	be	AUX
eurjchem-2413	203	8	accompanied	accompany	VERB
eurjchem-2413	203	9	by	by	ADP
eurjchem-2413	203	10	positional	positional	ADJ
eurjchem-2413	203	11	restraint	restraint	NOUN
eurjchem-2413	203	12	to	to	PART
eurjchem-2413	203	13	https://www.rcsb.org/	https://www.rcsb.org/	VERB
eurjchem-2413	203	14	sarkar	sarkar	PROPN
eurjchem-2413	203	15	et	et	PROPN
eurjchem-2413	203	16	al	al	PROPN
eurjchem-2413	203	17	.	.	PUNCT
eurjchem-2413	203	18	/	/	SYM
eurjchem-2413	203	19	european	european	PROPN
eurjchem-2413	203	20	journal	journal	PROPN
eurjchem-2413	203	21	of	of	ADP
eurjchem-2413	203	22	chemistry	chemistry	NOUN
eurjchem-2413	203	23	14	14	NUM
eurjchem-2413	203	24	(	(	PUNCT
eurjchem-2413	203	25	2	2	NUM
eurjchem-2413	203	26	)	)	PUNCT
eurjchem-2413	203	27	(	(	PUNCT
eurjchem-2413	203	28	2023	2023	NUM
eurjchem-2413	203	29	)	)	PUNCT
eurjchem-2413	203	30	231	231	NUM
eurjchem-2413	203	31	-	-	SYM
eurjchem-2413	203	32	245	245	NUM
eurjchem-2413	203	33	237	237	NUM
eurjchem-2413	203	34	2023	2023	NUM
eurjchem-2413	203	35	–	–	PUNCT
eurjchem-2413	203	36	european	european	ADJ
eurjchem-2413	203	37	journal	journal	NOUN
eurjchem-2413	203	38	of	of	ADP
eurjchem-2413	203	39	chemistry	chemistry	NOUN
eurjchem-2413	203	40	–	–	PUNCT
eurjchem-2413	203	41	cc	cc	NOUN
eurjchem-2413	203	42	by	by	ADP
eurjchem-2413	203	43	nc	nc	PROPN
eurjchem-2413	203	44	–	–	PUNCT
eurjchem-2413	203	45	doi	doi	NOUN
eurjchem-2413	203	46	:	:	PUNCT
eurjchem-2413	203	47	10.5155	10.5155	NUM
eurjchem-2413	203	48	/	/	SYM
eurjchem-2413	203	49	eurjchem.14.2.231	eurjchem.14.2.231	NOUN
eurjchem-2413	203	50	-	-	SYM
eurjchem-2413	203	51	245.2413	245.2413	NUM
eurjchem-2413	203	52	the	the	DET
eurjchem-2413	203	53	protein	protein	NOUN
eurjchem-2413	203	54	and	and	CCONJ
eurjchem-2413	203	55	ligand	ligand	NOUN
eurjchem-2413	203	56	.	.	PUNCT
eurjchem-2413	204	1	the	the	DET
eurjchem-2413	204	2	algorithm	algorithm	NOUN
eurjchem-2413	204	3	is	be	AUX
eurjchem-2413	204	4	based	base	VERB
eurjchem-2413	204	5	on	on	ADP
eurjchem-2413	204	6	a	a	DET
eurjchem-2413	204	7	leap	leap	NOUN
eurjchem-2413	204	8	-	-	PUNCT
eurjchem-2413	204	9	frog	frog	NOUN
eurjchem-2413	204	10	integrator	integrator	NOUN
eurjchem-2413	204	11	with	with	ADP
eurjchem-2413	204	12	a	a	DET
eurjchem-2413	204	13	modified	modify	VERB
eurjchem-2413	204	14	berendsen	berendsen	NOUN
eurjchem-2413	204	15	thermostat	thermostat	NOUN
eurjchem-2413	204	16	temperature	temperature	NOUN
eurjchem-2413	204	17	coupling	coupling	NOUN
eurjchem-2413	204	18	with	with	ADP
eurjchem-2413	204	19	two	two	NUM
eurjchem-2413	204	20	fs	f	NOUN
eurjchem-2413	204	21	time	time	NOUN
eurjchem-2413	204	22	steps	step	NOUN
eurjchem-2413	204	23	.	.	PUNCT
eurjchem-2413	205	1	furthermore	furthermore	ADV
eurjchem-2413	205	2	,	,	PUNCT
eurjchem-2413	205	3	the	the	DET
eurjchem-2413	205	4	npt	npt	PROPN
eurjchem-2413	205	5	equilibration	equilibration	NOUN
eurjchem-2413	205	6	was	be	AUX
eurjchem-2413	205	7	executed	execute	VERB
eurjchem-2413	205	8	using	use	VERB
eurjchem-2413	205	9	the	the	DET
eurjchem-2413	205	10	same	same	ADJ
eurjchem-2413	205	11	protocol	protocol	NOUN
eurjchem-2413	205	12	.	.	PUNCT
eurjchem-2413	206	1	finally	finally	ADV
eurjchem-2413	206	2	,	,	PUNCT
eurjchem-2413	206	3	a	a	DET
eurjchem-2413	206	4	100	100	NUM
eurjchem-2413	206	5	ns	ns	NUM
eurjchem-2413	206	6	md	md	PROPN
eurjchem-2413	206	7	simulation	simulation	NOUN
eurjchem-2413	206	8	run	run	NOUN
eurjchem-2413	206	9	was	be	AUX
eurjchem-2413	206	10	executed	execute	VERB
eurjchem-2413	206	11	for	for	ADP
eurjchem-2413	206	12	data	data	NOUN
eurjchem-2413	206	13	collection	collection	NOUN
eurjchem-2413	206	14	and	and	CCONJ
eurjchem-2413	206	15	analysis	analysis	NOUN
eurjchem-2413	206	16	.	.	PUNCT
eurjchem-2413	207	1	2.8	2.8	NUM
eurjchem-2413	207	2	.	.	PUNCT
eurjchem-2413	208	1	mm	mm	NOUN
eurjchem-2413	208	2	-	-	PUNCT
eurjchem-2413	208	3	pbsa	pbsa	NOUN
eurjchem-2413	208	4	(	(	PUNCT
eurjchem-2413	208	5	molecular	molecular	ADJ
eurjchem-2413	208	6	mechanic	mechanic	ADJ
eurjchem-2413	208	7	-	-	PUNCT
eurjchem-2413	208	8	poisson	poisson	NOUN
eurjchem-2413	208	9	boltzmann	boltzmann	PROPN
eurjchem-2413	208	10	surface	surface	PROPN
eurjchem-2413	208	11	area	area	PROPN
eurjchem-2413	208	12	)	)	PUNCT
eurjchem-2413	208	13	calculation	calculation	NOUN
eurjchem-2413	208	14	the	the	DET
eurjchem-2413	208	15	binding	bind	VERB
eurjchem-2413	208	16	free	free	ADJ
eurjchem-2413	208	17	energy	energy	NOUN
eurjchem-2413	208	18	for	for	ADP
eurjchem-2413	208	19	the	the	DET
eurjchem-2413	208	20	protein	protein	NOUN
eurjchem-2413	208	21	-	-	PUNCT
eurjchem-2413	208	22	h53y	h53y	PROPN
eurjchem-2413	208	23	complex	complex	NOUN
eurjchem-2413	208	24	was	be	AUX
eurjchem-2413	208	25	calculated	calculate	VERB
eurjchem-2413	208	26	from	from	ADP
eurjchem-2413	208	27	simulated	simulate	VERB
eurjchem-2413	208	28	md	md	PROPN
eurjchem-2413	208	29	trajectories	trajectory	NOUN
eurjchem-2413	208	30	using	use	VERB
eurjchem-2413	208	31	the	the	DET
eurjchem-2413	208	32	g_mmpbsa	g_mmpbsa	NOUN
eurjchem-2413	208	33	script	script	NOUN
eurjchem-2413	208	34	of	of	ADP
eurjchem-2413	208	35	the	the	DET
eurjchem-2413	208	36	mm	mm	NOUN
eurjchem-2413	208	37	-	-	PUNCT
eurjchem-2413	208	38	pbsa	pbsa	NOUN
eurjchem-2413	208	39	method	method	NOUN
eurjchem-2413	208	40	[	[	X
eurjchem-2413	208	41	31,32	31,32	NUM
eurjchem-2413	208	42	]	]	PUNCT
eurjchem-2413	208	43	.	.	PUNCT
eurjchem-2413	209	1	the	the	DET
eurjchem-2413	209	2	free	free	ADJ
eurjchem-2413	209	3	binding	bind	VERB
eurjchem-2413	209	4	energy	energy	NOUN
eurjchem-2413	209	5	(	(	PUNCT
eurjchem-2413	209	6	δgbinding	δgbinde	VERB
eurjchem-2413	209	7	)	)	PUNCT
eurjchem-2413	209	8	of	of	ADP
eurjchem-2413	209	9	the	the	DET
eurjchem-2413	209	10	protein	protein	NOUN
eurjchem-2413	209	11	-	-	PUNCT
eurjchem-2413	209	12	ligand	ligand	NOUN
eurjchem-2413	209	13	complex	complex	NOUN
eurjchem-2413	209	14	is	be	AUX
eurjchem-2413	209	15	expressed	express	VERB
eurjchem-2413	209	16	by	by	ADP
eurjchem-2413	209	17	equation	equation	NOUN
eurjchem-2413	209	18	(	(	PUNCT
eurjchem-2413	209	19	2	2	NUM
eurjchem-2413	209	20	):	):	PUNCT
eurjchem-2413	209	21	∆gbinding	∆gbinde	VERB
eurjchem-2413	209	22	=	=	SYM
eurjchem-2413	209	23	gcomplex	gcomplex	NOUN
eurjchem-2413	210	1	−	−	PROPN
eurjchem-2413	210	2	(	(	PUNCT
eurjchem-2413	210	3	gprotein	gprotein	NOUN
eurjchem-2413	210	4	+	+	SYM
eurjchem-2413	210	5	gligand	gligand	NOUN
eurjchem-2413	210	6	)	)	PUNCT
eurjchem-2413	210	7	(	(	PUNCT
eurjchem-2413	210	8	2	2	X
eurjchem-2413	210	9	)	)	PUNCT
eurjchem-2413	210	10	where	where	SCONJ
eurjchem-2413	210	11	gcomplex	gcomplex	NOUN
eurjchem-2413	210	12	is	be	AUX
eurjchem-2413	210	13	the	the	DET
eurjchem-2413	210	14	total	total	ADJ
eurjchem-2413	210	15	free	free	ADJ
eurjchem-2413	210	16	energy	energy	NOUN
eurjchem-2413	210	17	of	of	ADP
eurjchem-2413	210	18	the	the	DET
eurjchem-2413	210	19	protein	protein	NOUN
eurjchem-2413	210	20	-	-	PUNCT
eurjchem-2413	210	21	ligand	ligand	NOUN
eurjchem-2413	210	22	complex	complex	NOUN
eurjchem-2413	210	23	,	,	PUNCT
eurjchem-2413	210	24	and	and	CCONJ
eurjchem-2413	211	1	gprotein	gprotein	PROPN
eurjchem-2413	211	2	and	and	CCONJ
eurjchem-2413	211	3	gligand	gligand	NOUN
eurjchem-2413	211	4	are	be	AUX
eurjchem-2413	211	5	the	the	DET
eurjchem-2413	211	6	total	total	ADJ
eurjchem-2413	211	7	free	free	ADJ
eurjchem-2413	211	8	energies	energy	NOUN
eurjchem-2413	211	9	of	of	ADP
eurjchem-2413	211	10	the	the	DET
eurjchem-2413	211	11	protein	protein	NOUN
eurjchem-2413	211	12	and	and	CCONJ
eurjchem-2413	211	13	ligand	ligand	NOUN
eurjchem-2413	211	14	in	in	ADP
eurjchem-2413	211	15	the	the	DET
eurjchem-2413	211	16	solvent	solvent	NOUN
eurjchem-2413	211	17	,	,	PUNCT
eurjchem-2413	211	18	respectively	respectively	ADV
eurjchem-2413	211	19	.	.	PUNCT
eurjchem-2413	212	1	the	the	DET
eurjchem-2413	212	2	combined	combine	VERB
eurjchem-2413	212	3	effects	effect	NOUN
eurjchem-2413	212	4	of	of	ADP
eurjchem-2413	212	5	solvent	solvent	NOUN
eurjchem-2413	212	6	-	-	PUNCT
eurjchem-2413	212	7	accessible	accessible	ADJ
eurjchem-2413	212	8	surface	surface	NOUN
eurjchem-2413	212	9	area	area	NOUN
eurjchem-2413	212	10	(	(	PUNCT
eurjchem-2413	212	11	sasa	sasa	PROPN
eurjchem-2413	212	12	)	)	PUNCT
eurjchem-2413	212	13	,	,	PUNCT
eurjchem-2413	212	14	polar	polar	ADJ
eurjchem-2413	212	15	solvation	solvation	NOUN
eurjchem-2413	212	16	,	,	PUNCT
eurjchem-2413	212	17	van	van	PROPN
eurjchem-2413	212	18	der	der	NOUN
eurjchem-2413	212	19	waals	waal	NOUN
eurjchem-2413	212	20	,	,	PUNCT
eurjchem-2413	212	21	and	and	CCONJ
eurjchem-2413	212	22	electrostatic	electrostatic	ADJ
eurjchem-2413	212	23	energies	energy	NOUN
eurjchem-2413	212	24	represent	represent	VERB
eurjchem-2413	212	25	the	the	DET
eurjchem-2413	212	26	final	final	ADJ
eurjchem-2413	212	27	binding	binding	ADJ
eurjchem-2413	212	28	free	free	ADJ
eurjchem-2413	212	29	energy	energy	NOUN
eurjchem-2413	212	30	of	of	ADP
eurjchem-2413	212	31	the	the	DET
eurjchem-2413	212	32	complex	complex	NOUN
eurjchem-2413	212	33	.	.	PUNCT
eurjchem-2413	213	1	2.9	2.9	NUM
eurjchem-2413	213	2	.	.	PUNCT
eurjchem-2413	214	1	in	in	ADP
eurjchem-2413	214	2	silico	silico	NOUN
eurjchem-2413	214	3	drug	drug	NOUN
eurjchem-2413	214	4	-	-	PUNCT
eurjchem-2413	214	5	likeness	likeness	NOUN
eurjchem-2413	214	6	and	and	CCONJ
eurjchem-2413	214	7	toxicity	toxicity	NOUN
eurjchem-2413	214	8	prediction	prediction	NOUN
eurjchem-2413	214	9	in	in	ADP
eurjchem-2413	214	10	this	this	DET
eurjchem-2413	214	11	study	study	NOUN
eurjchem-2413	214	12	,	,	PUNCT
eurjchem-2413	214	13	the	the	DET
eurjchem-2413	214	14	designed	design	VERB
eurjchem-2413	214	15	compounds	compound	NOUN
eurjchem-2413	214	16	were	be	AUX
eurjchem-2413	214	17	assessed	assess	VERB
eurjchem-2413	214	18	using	use	VERB
eurjchem-2413	214	19	the	the	DET
eurjchem-2413	214	20	preadmet	preadmet	NOUN
eurjchem-2413	214	21	web	web	NOUN
eurjchem-2413	214	22	server	server	NOUN
eurjchem-2413	214	23	(	(	PUNCT
eurjchem-2413	214	24	https://preadmet.webservice	https://preadmet.webservice	PROPN
eurjchem-2413	214	25	.	.	PUNCT
eurjchem-2413	214	26	bmdrc.org/	bmdrc.org/	NOUN
eurjchem-2413	214	27	)	)	PUNCT
eurjchem-2413	214	28	for	for	ADP
eurjchem-2413	214	29	testing	test	VERB
eurjchem-2413	214	30	drug	drug	NOUN
eurjchem-2413	214	31	-	-	PUNCT
eurjchem-2413	214	32	likeness	likeness	NOUN
eurjchem-2413	214	33	and	and	CCONJ
eurjchem-2413	214	34	bioactivity	bioactivity	NOUN
eurjchem-2413	214	35	scores	score	NOUN
eurjchem-2413	214	36	.	.	PUNCT
eurjchem-2413	215	1	furthermore	furthermore	ADV
eurjchem-2413	215	2	,	,	PUNCT
eurjchem-2413	215	3	the	the	DET
eurjchem-2413	215	4	toxicological	toxicological	ADJ
eurjchem-2413	215	5	evaluation	evaluation	NOUN
eurjchem-2413	215	6	was	be	AUX
eurjchem-2413	215	7	performed	perform	VERB
eurjchem-2413	215	8	using	use	VERB
eurjchem-2413	215	9	the	the	DET
eurjchem-2413	215	10	osiris	osiris	PROPN
eurjchem-2413	215	11	[	[	X
eurjchem-2413	215	12	33	33	NUM
eurjchem-2413	215	13	]	]	PUNCT
eurjchem-2413	215	14	property	property	NOUN
eurjchem-2413	215	15	explorer	explorer	NOUN
eurjchem-2413	215	16	,	,	PUNCT
eurjchem-2413	215	17	which	which	PRON
eurjchem-2413	215	18	was	be	AUX
eurjchem-2413	215	19	checked	check	VERB
eurjchem-2413	215	20	for	for	ADP
eurjchem-2413	215	21	maximum	maximum	ADJ
eurjchem-2413	215	22	toxicity	toxicity	NOUN
eurjchem-2413	215	23	.	.	PUNCT
eurjchem-2413	216	1	2.10	2.10	NUM
eurjchem-2413	216	2	.	.	PUNCT
eurjchem-2413	217	1	dft	dft	PROPN
eurjchem-2413	217	2	study	study	NOUN
eurjchem-2413	217	3	quantum	quantum	PROPN
eurjchem-2413	217	4	chemical	chemical	NOUN
eurjchem-2413	217	5	calculations	calculation	NOUN
eurjchem-2413	217	6	of	of	ADP
eurjchem-2413	217	7	the	the	DET
eurjchem-2413	217	8	designed	design	VERB
eurjchem-2413	217	9	molecules	molecule	NOUN
eurjchem-2413	217	10	with	with	ADP
eurjchem-2413	217	11	better	well	ADJ
eurjchem-2413	217	12	inhibitory	inhibitory	ADJ
eurjchem-2413	217	13	activity	activity	NOUN
eurjchem-2413	217	14	and	and	CCONJ
eurjchem-2413	217	15	binding	bind	VERB
eurjchem-2413	217	16	affinity	affinity	NOUN
eurjchem-2413	217	17	were	be	AUX
eurjchem-2413	217	18	performed	perform	VERB
eurjchem-2413	217	19	using	use	VERB
eurjchem-2413	217	20	gaussian	gaussian	NOUN
eurjchem-2413	217	21	16w	16w	NOUN
eurjchem-2413	217	22	[	[	X
eurjchem-2413	217	23	34	34	NUM
eurjchem-2413	217	24	]	]	PUNCT
eurjchem-2413	217	25	and	and	CCONJ
eurjchem-2413	217	26	gaussview	gaussview	VERB
eurjchem-2413	217	27	6.0	6.0	NUM
eurjchem-2413	217	28	[	[	SYM
eurjchem-2413	217	29	35	35	NUM
eurjchem-2413	217	30	]	]	X
eurjchem-2413	217	31	,	,	PUNCT
eurjchem-2413	217	32	a	a	DET
eurjchem-2413	217	33	molecular	molecular	ADJ
eurjchem-2413	217	34	visualisation	visualisation	NOUN
eurjchem-2413	217	35	programme	programme	NOUN
eurjchem-2413	217	36	.	.	PUNCT
eurjchem-2413	218	1	the	the	DET
eurjchem-2413	218	2	chemical	chemical	NOUN
eurjchem-2413	218	3	structure	structure	NOUN
eurjchem-2413	218	4	of	of	ADP
eurjchem-2413	218	5	designed	design	VERB
eurjchem-2413	218	6	compounds	compound	NOUN
eurjchem-2413	218	7	was	be	AUX
eurjchem-2413	218	8	optimized	optimize	VERB
eurjchem-2413	218	9	by	by	ADP
eurjchem-2413	218	10	density	density	NOUN
eurjchem-2413	218	11	functional	functional	ADJ
eurjchem-2413	218	12	theory	theory	NOUN
eurjchem-2413	218	13	(	(	PUNCT
eurjchem-2413	218	14	dft	dft	NOUN
eurjchem-2413	218	15	)	)	PUNCT
eurjchem-2413	218	16	using	use	VERB
eurjchem-2413	218	17	restricted	restricted	ADJ
eurjchem-2413	218	18	becke	becke	NOUN
eurjchem-2413	218	19	’s	’s	PART
eurjchem-2413	218	20	three	three	NUM
eurjchem-2413	218	21	parameter	parameter	NOUN
eurjchem-2413	218	22	hybrid	hybrid	ADJ
eurjchem-2413	218	23	functional	functional	ADJ
eurjchem-2413	218	24	(	(	PUNCT
eurjchem-2413	218	25	b3lyp	b3lyp	NUM
eurjchem-2413	218	26	)	)	PUNCT
eurjchem-2413	218	27	with	with	ADP
eurjchem-2413	218	28	the	the	DET
eurjchem-2413	218	29	latest	late	ADJ
eurjchem-2413	218	30	6	6	NUM
eurjchem-2413	218	31	-	-	PUNCT
eurjchem-2413	218	32	311++g(d	311++g(d	NUM
eurjchem-2413	218	33	,	,	PUNCT
eurjchem-2413	218	34	p	p	NOUN
eurjchem-2413	218	35	)	)	PUNCT
eurjchem-2413	218	36	basis	basis	NOUN
eurjchem-2413	218	37	set	set	NOUN
eurjchem-2413	218	38	[	[	X
eurjchem-2413	218	39	36	36	NUM
eurjchem-2413	218	40	]	]	PUNCT
eurjchem-2413	218	41	.	.	PUNCT
eurjchem-2413	219	1	the	the	DET
eurjchem-2413	219	2	dft	dft	PROPN
eurjchem-2413	219	3	studies	study	NOUN
eurjchem-2413	219	4	were	be	AUX
eurjchem-2413	219	5	completed	complete	VERB
eurjchem-2413	219	6	to	to	PART
eurjchem-2413	219	7	identify	identify	VERB
eurjchem-2413	219	8	the	the	DET
eurjchem-2413	219	9	energies	energy	NOUN
eurjchem-2413	219	10	of	of	ADP
eurjchem-2413	219	11	the	the	DET
eurjchem-2413	219	12	highest	high	ADJ
eurjchem-2413	219	13	occupied	occupy	VERB
eurjchem-2413	219	14	molecular	molecular	ADJ
eurjchem-2413	219	15	orbital	orbital	ADJ
eurjchem-2413	219	16	(	(	PUNCT
eurjchem-2413	219	17	ehomo	ehomo	ADJ
eurjchem-2413	219	18	)	)	PUNCT
eurjchem-2413	219	19	,	,	PUNCT
eurjchem-2413	219	20	lowest	low	ADJ
eurjchem-2413	219	21	unoccupied	unoccupied	ADJ
eurjchem-2413	219	22	molecular	molecular	ADJ
eurjchem-2413	219	23	orbital	orbital	NOUN
eurjchem-2413	219	24	(	(	PUNCT
eurjchem-2413	219	25	elumo	elumo	ADJ
eurjchem-2413	219	26	)	)	PUNCT
eurjchem-2413	219	27	,	,	PUNCT
eurjchem-2413	219	28	and	and	CCONJ
eurjchem-2413	219	29	the	the	DET
eurjchem-2413	219	30	band	band	NOUN
eurjchem-2413	219	31	gap	gap	NOUN
eurjchem-2413	219	32	(	(	PUNCT
eurjchem-2413	219	33	∆ehl	∆ehl	PROPN
eurjchem-2413	219	34	)	)	PUNCT
eurjchem-2413	219	35	,	,	PUNCT
eurjchem-2413	219	36	which	which	PRON
eurjchem-2413	219	37	correlate	correlate	VERB
eurjchem-2413	219	38	with	with	ADP
eurjchem-2413	219	39	biological	biological	ADJ
eurjchem-2413	219	40	activity	activity	NOUN
eurjchem-2413	219	41	.	.	PUNCT
eurjchem-2413	220	1	using	use	VERB
eurjchem-2413	220	2	ehomo	ehomo	NOUN
eurjchem-2413	220	3	and	and	CCONJ
eurjchem-2413	220	4	elumo	elumo	ADJ
eurjchem-2413	220	5	,	,	PUNCT
eurjchem-2413	220	6	other	other	ADJ
eurjchem-2413	220	7	important	important	ADJ
eurjchem-2413	220	8	global	global	ADJ
eurjchem-2413	220	9	reactivity	reactivity	NOUN
eurjchem-2413	220	10	descriptor	descriptor	NOUN
eurjchem-2413	220	11	parameters	parameter	NOUN
eurjchem-2413	220	12	such	such	ADJ
eurjchem-2413	220	13	as	as	ADP
eurjchem-2413	220	14	the	the	DET
eurjchem-2413	220	15	ionization	ionization	NOUN
eurjchem-2413	220	16	potential	potential	NOUN
eurjchem-2413	220	17	(	(	PUNCT
eurjchem-2413	220	18	i	i	NOUN
eurjchem-2413	220	19	)	)	PUNCT
eurjchem-2413	220	20	,	,	PUNCT
eurjchem-2413	220	21	electron	electron	NOUN
eurjchem-2413	220	22	affinity	affinity	NOUN
eurjchem-2413	220	23	(	(	PUNCT
eurjchem-2413	220	24	a	a	X
eurjchem-2413	220	25	)	)	PUNCT
eurjchem-2413	220	26	,	,	PUNCT
eurjchem-2413	220	27	chemical	chemical	NOUN
eurjchem-2413	220	28	potential	potential	NOUN
eurjchem-2413	220	29	(	(	PUNCT
eurjchem-2413	220	30	µ	µ	NOUN
eurjchem-2413	220	31	)	)	PUNCT
eurjchem-2413	220	32	,	,	PUNCT
eurjchem-2413	220	33	global	global	ADJ
eurjchem-2413	220	34	hardness	hardness	NOUN
eurjchem-2413	220	35	(	(	PUNCT
eurjchem-2413	220	36	η	η	NOUN
eurjchem-2413	220	37	)	)	PUNCT
eurjchem-2413	220	38	,	,	PUNCT
eurjchem-2413	220	39	global	global	ADJ
eurjchem-2413	220	40	softness	softness	NOUN
eurjchem-2413	220	41	(	(	PUNCT
eurjchem-2413	220	42	s	s	NOUN
eurjchem-2413	220	43	)	)	PUNCT
eurjchem-2413	220	44	,	,	PUNCT
eurjchem-2413	220	45	electronegativity	electronegativity	NOUN
eurjchem-2413	220	46	(	(	PUNCT
eurjchem-2413	220	47	σ	σ	NOUN
eurjchem-2413	220	48	)	)	PUNCT
eurjchem-2413	220	49	and	and	CCONJ
eurjchem-2413	220	50	electrophilicity	electrophilicity	NOUN
eurjchem-2413	220	51	index	index	NOUN
eurjchem-2413	220	52	(	(	PUNCT
eurjchem-2413	220	53	ω	ω	NOUN
eurjchem-2413	220	54	)	)	PUNCT
eurjchem-2413	220	55	were	be	AUX
eurjchem-2413	220	56	calculated	calculate	VERB
eurjchem-2413	220	57	:	:	PUNCT
eurjchem-2413	221	1	i	i	PRON
eurjchem-2413	221	2	=	=	PUNCT
eurjchem-2413	221	3	−𝐸𝐸homo	−𝐸𝐸homo	PROPN
eurjchem-2413	221	4	(	(	PUNCT
eurjchem-2413	221	5	3	3	NUM
eurjchem-2413	221	6	)	)	PUNCT
eurjchem-2413	221	7	a	a	DET
eurjchem-2413	221	8	=	=	SYM
eurjchem-2413	221	9	−𝐸𝐸lumo	−𝐸𝐸lumo	X
eurjchem-2413	221	10	(	(	PUNCT
eurjchem-2413	221	11	4	4	NUM
eurjchem-2413	221	12	)	)	PUNCT
eurjchem-2413	221	13	µ	µ	X
eurjchem-2413	221	14	=	=	SYM
eurjchem-2413	221	15	1	1	NUM
eurjchem-2413	221	16	2	2	NUM
eurjchem-2413	221	17	�	�	PROPN
eurjchem-2413	221	18	(	(	PUNCT
eurjchem-2413	221	19	𝐸𝐸lumo	𝐸𝐸lumo	PROPN
eurjchem-2413	221	20	+	+	X
eurjchem-2413	221	21	𝐸𝐸homo	𝐸𝐸homo	PROPN
eurjchem-2413	221	22	)	)	PUNCT
eurjchem-2413	221	23	(	(	PUNCT
eurjchem-2413	221	24	5	5	X
eurjchem-2413	221	25	)	)	PUNCT
eurjchem-2413	221	26	η	η	NOUN
eurjchem-2413	221	27	=	=	SYM
eurjchem-2413	221	28	1	1	NUM
eurjchem-2413	221	29	2	2	NUM
eurjchem-2413	221	30	�	�	PROPN
eurjchem-2413	221	31	(	(	PUNCT
eurjchem-2413	221	32	𝐸𝐸lumo	𝐸𝐸lumo	PROPN
eurjchem-2413	221	33	−	−	PROPN
eurjchem-2413	221	34	𝐸𝐸homo	𝐸𝐸homo	PROPN
eurjchem-2413	221	35	)	)	PUNCT
eurjchem-2413	221	36	(	(	PUNCT
eurjchem-2413	221	37	6	6	NUM
eurjchem-2413	221	38	)	)	PUNCT
eurjchem-2413	221	39	𝑆𝑆	𝑆𝑆	PROPN
eurjchem-2413	221	40	=	=	SYM
eurjchem-2413	221	41	1	1	NUM
eurjchem-2413	221	42	η	η	PROPN
eurjchem-2413	221	43	�	�	PROPN
eurjchem-2413	221	44	(	(	PUNCT
eurjchem-2413	221	45	7	7	NUM
eurjchem-2413	221	46	)	)	PUNCT
eurjchem-2413	221	47	σ	σ	NOUN
eurjchem-2413	221	48	=	=	PUNCT
eurjchem-2413	221	49	−µ	−µ	NOUN
eurjchem-2413	221	50	(	(	PUNCT
eurjchem-2413	221	51	8)	8)	NUM
eurjchem-2413	221	52	ω	ω	NUM
eurjchem-2413	221	53	=	=	SYM
eurjchem-2413	222	1	µ2	µ2	PROPN
eurjchem-2413	222	2	2η	2η	PROPN
eurjchem-2413	222	3	(	(	PUNCT
eurjchem-2413	222	4	9	9	NUM
eurjchem-2413	222	5	)	)	SYM
eurjchem-2413	222	6	3	3	NUM
eurjchem-2413	222	7	.	.	NOUN
eurjchem-2413	222	8	results	result	NOUN
eurjchem-2413	222	9	and	and	CCONJ
eurjchem-2413	222	10	discussion	discussion	NOUN
eurjchem-2413	222	11	3.1	3.1	NUM
eurjchem-2413	222	12	.	.	PUNCT
eurjchem-2413	222	13	qsar	qsar	PROPN
eurjchem-2413	222	14	-	-	PUNCT
eurjchem-2413	222	15	mlr	mlr	NOUN
eurjchem-2413	222	16	model	model	NOUN
eurjchem-2413	222	17	after	after	ADP
eurjchem-2413	222	18	selection	selection	NOUN
eurjchem-2413	222	19	of	of	ADP
eurjchem-2413	222	20	the	the	DET
eurjchem-2413	222	21	descriptors	descriptor	NOUN
eurjchem-2413	222	22	,	,	PUNCT
eurjchem-2413	222	23	thousands	thousand	NOUN
eurjchem-2413	222	24	of	of	ADP
eurjchem-2413	222	25	different	different	ADJ
eurjchem-2413	222	26	models	model	NOUN
eurjchem-2413	222	27	were	be	AUX
eurjchem-2413	222	28	calculated	calculate	VERB
eurjchem-2413	222	29	during	during	ADP
eurjchem-2413	222	30	a	a	DET
eurjchem-2413	222	31	typical	typical	ADJ
eurjchem-2413	222	32	qsar	qsar	NOUN
eurjchem-2413	222	33	session	session	NOUN
eurjchem-2413	222	34	.	.	PUNCT
eurjchem-2413	223	1	models	model	NOUN
eurjchem-2413	223	2	with	with	ADP
eurjchem-2413	223	3	inadequate	inadequate	ADJ
eurjchem-2413	223	4	quality	quality	NOUN
eurjchem-2413	223	5	were	be	AUX
eurjchem-2413	223	6	excluded	exclude	VERB
eurjchem-2413	223	7	to	to	PART
eurjchem-2413	223	8	avoid	avoid	VERB
eurjchem-2413	223	9	a	a	DET
eurjchem-2413	223	10	useless	useless	ADJ
eurjchem-2413	223	11	list	list	NOUN
eurjchem-2413	223	12	of	of	ADP
eurjchem-2413	223	13	final	final	ADJ
eurjchem-2413	223	14	outputs	output	NOUN
eurjchem-2413	223	15	.	.	PUNCT
eurjchem-2413	224	1	in	in	ADP
eurjchem-2413	224	2	this	this	DET
eurjchem-2413	224	3	study	study	NOUN
eurjchem-2413	224	4	,	,	PUNCT
eurjchem-2413	224	5	a	a	DET
eurjchem-2413	224	6	model	model	NOUN
eurjchem-2413	224	7	with	with	ADP
eurjchem-2413	224	8	lower	low	ADJ
eurjchem-2413	224	9	correlation	correlation	NOUN
eurjchem-2413	224	10	(	(	PUNCT
eurjchem-2413	224	11	table	table	NOUN
eurjchem-2413	224	12	s1	s1	NOUN
eurjchem-2413	224	13	)	)	PUNCT
eurjchem-2413	224	14	between	between	ADP
eurjchem-2413	224	15	the	the	DET
eurjchem-2413	224	16	descriptors	descriptor	NOUN
eurjchem-2413	224	17	was	be	AUX
eurjchem-2413	224	18	selected	select	VERB
eurjchem-2413	224	19	,	,	PUNCT
eurjchem-2413	224	20	in	in	ADP
eurjchem-2413	224	21	which	which	PRON
eurjchem-2413	224	22	the	the	DET
eurjchem-2413	224	23	model	model	NOUN
eurjchem-2413	224	24	has	have	VERB
eurjchem-2413	224	25	low	low	ADJ
eurjchem-2413	224	26	multicolinearity	multicolinearity	NOUN
eurjchem-2413	224	27	and	and	CCONJ
eurjchem-2413	224	28	a	a	DET
eurjchem-2413	224	29	good	good	ADJ
eurjchem-2413	224	30	correlation	correlation	NOUN
eurjchem-2413	224	31	with	with	ADP
eurjchem-2413	224	32	the	the	DET
eurjchem-2413	224	33	modelled	model	VERB
eurjchem-2413	224	34	response	response	NOUN
eurjchem-2413	224	35	.	.	PUNCT
eurjchem-2413	225	1	the	the	DET
eurjchem-2413	225	2	best	good	ADJ
eurjchem-2413	225	3	mlr	mlr	NOUN
eurjchem-2413	225	4	model	model	NOUN
eurjchem-2413	225	5	obtained	obtain	VERB
eurjchem-2413	225	6	with	with	ADP
eurjchem-2413	225	7	its	its	PRON
eurjchem-2413	225	8	statistical	statistical	ADJ
eurjchem-2413	225	9	parameters	parameter	NOUN
eurjchem-2413	225	10	is	be	AUX
eurjchem-2413	225	11	pic50	pic50	ADJ
eurjchem-2413	225	12	=	=	PUNCT
eurjchem-2413	225	13	10.2512	10.2512	NUM
eurjchem-2413	225	14	−	−	PROPN
eurjchem-2413	226	1	1.2283(minhbint4)−	1.2283(minhbint4)−	NUM
eurjchem-2413	226	2	0.3777(wlambdal	0.3777(wlambdal	NOUN
eurjchem-2413	226	3	.	.	PUNCT
eurjchem-2413	227	1	unity	unity	NOUN
eurjchem-2413	227	2	)	)	PUNCT
eurjchem-2413	227	3	(	(	PUNCT
eurjchem-2413	227	4	10	10	NUM
eurjchem-2413	227	5	)	)	PUNCT
eurjchem-2413	227	6	fitting	fitting	ADJ
eurjchem-2413	227	7	criteria	criterion	NOUN
eurjchem-2413	227	8	:	:	PUNCT
eurjchem-2413	227	9	r2	r2	NOUN
eurjchem-2413	227	10	:	:	PUNCT
eurjchem-2413	227	11	0.9328	0.9328	NUM
eurjchem-2413	227	12	,	,	PUNCT
eurjchem-2413	227	13	r2adj	r2adj	NUM
eurjchem-2413	227	14	:	:	PUNCT
eurjchem-2413	227	15	0.930	0.930	NUM
eurjchem-2413	227	16	,	,	PUNCT
eurjchem-2413	227	17	r2	r2	NOUN
eurjchem-2413	227	18	-	-	PUNCT
eurjchem-2413	227	19	r2adj	r2adj	NUM
eurjchem-2413	227	20	:	:	PUNCT
eurjchem-2413	227	21	0.0034	0.0034	NUM
eurjchem-2413	227	22	,	,	PUNCT
eurjchem-2413	227	23	lof	lof	PROPN
eurjchem-2413	227	24	:	:	PUNCT
eurjchem-2413	227	25	0.0467	0.0467	NUM
eurjchem-2413	227	26	,	,	PUNCT
eurjchem-2413	227	27	kxx	kxx	NOUN
eurjchem-2413	227	28	:	:	PUNCT
eurjchem-2413	227	29	0.4597	0.4597	NUM
eurjchem-2413	227	30	,	,	PUNCT
eurjchem-2413	227	31	delta	delta	NOUN
eurjchem-2413	227	32	k	k	NOUN
eurjchem-2413	227	33	:	:	PUNCT
eurjchem-2413	227	34	0.0903	0.0903	NUM
eurjchem-2413	227	35	,	,	PUNCT
eurjchem-2413	227	36	rmsetr	rmsetr	NOUN
eurjchem-2413	227	37	:	:	PUNCT
eurjchem-2413	227	38	0.196	0.196	NUM
eurjchem-2413	227	39	,	,	PUNCT
eurjchem-2413	227	40	maetr	maetr	PROPN
eurjchem-2413	227	41	:	:	PUNCT
eurjchem-2413	227	42	0.1557	0.1557	NUM
eurjchem-2413	227	43	,	,	PUNCT
eurjchem-2413	227	44	rsstr	rsstr	NOUN
eurjchem-2413	227	45	:	:	PUNCT
eurjchem-2413	227	46	1.6521	1.6521	NUM
eurjchem-2413	227	47	,	,	PUNCT
eurjchem-2413	227	48	ccctr	ccctr	ADJ
eurjchem-2413	227	49	:	:	PUNCT
eurjchem-2413	227	50	0.9652	0.9652	NUM
eurjchem-2413	227	51	,	,	PUNCT
eurjchem-2413	227	52	s	s	PART
eurjchem-2413	227	53	:	:	PUNCT
eurjchem-2413	227	54	0.2032	0.2032	NUM
eurjchem-2413	227	55	,	,	PUNCT
eurjchem-2413	227	56	f	f	X
eurjchem-2413	227	57	:	:	PUNCT
eurjchem-2413	227	58	277.734	277.734	NUM
eurjchem-2413	227	59	internal	internal	ADJ
eurjchem-2413	227	60	validation	validation	NOUN
eurjchem-2413	227	61	criteria	criterion	NOUN
eurjchem-2413	227	62	:	:	PUNCT
eurjchem-2413	228	1	q2loo	q2loo	ADJ
eurjchem-2413	228	2	:	:	PUNCT
eurjchem-2413	228	3	0.9212	0.9212	NUM
eurjchem-2413	228	4	,	,	PUNCT
eurjchem-2413	228	5	r2	r2	NOUN
eurjchem-2413	228	6	-	-	PUNCT
eurjchem-2413	228	7	q2loo	q2loo	ADJ
eurjchem-2413	228	8	:	:	PUNCT
eurjchem-2413	228	9	0.0117	0.0117	NUM
eurjchem-2413	228	10	,	,	PUNCT
eurjchem-2413	228	11	rmsecv	rmsecv	ADJ
eurjchem-2413	228	12	:	:	PUNCT
eurjchem-2413	228	13	0.2124	0.2124	NUM
eurjchem-2413	228	14	,	,	PUNCT
eurjchem-2413	228	15	maecv	maecv	NOUN
eurjchem-2413	228	16	:	:	PUNCT
eurjchem-2413	229	1	0.1683	0.1683	NUM
eurjchem-2413	229	2	,	,	PUNCT
eurjchem-2413	229	3	presscv	presscv	ADJ
eurjchem-2413	229	4	:	:	PUNCT
eurjchem-2413	229	5	1.939	1.939	NUM
eurjchem-2413	229	6	,	,	PUNCT
eurjchem-2413	229	7	ccccv	ccccv	ADJ
eurjchem-2413	229	8	:	:	PUNCT
eurjchem-2413	229	9	0.9592	0.9592	NUM
eurjchem-2413	229	10	,	,	PUNCT
eurjchem-2413	229	11	q2lmo	q2lmo	X
eurjchem-2413	229	12	:	:	PUNCT
eurjchem-2413	229	13	0.9187	0.9187	NUM
eurjchem-2413	229	14	,	,	PUNCT
eurjchem-2413	229	15	r2yscr	r2yscr	NOUN
eurjchem-2413	229	16	:	:	PUNCT
eurjchem-2413	229	17	0.0471	0.0471	NUM
eurjchem-2413	229	18	,	,	PUNCT
eurjchem-2413	229	19	q2yscr	q2yscr	NOUN
eurjchem-2413	229	20	:	:	PUNCT
eurjchem-2413	229	21	-0.1027	-0.1027	X
eurjchem-2413	229	22	external	external	ADJ
eurjchem-2413	229	23	validation	validation	NOUN
eurjchem-2413	229	24	criteria	criterion	NOUN
eurjchem-2413	229	25	:	:	PUNCT
eurjchem-2413	229	26	rmseext	rmseext	NOUN
eurjchem-2413	229	27	:	:	PUNCT
eurjchem-2413	229	28	0.2191	0.2191	NUM
eurjchem-2413	229	29	,	,	PUNCT
eurjchem-2413	229	30	maeex	maeex	NOUN
eurjchem-2413	229	31	:	:	PUNCT
eurjchem-2413	229	32	0.1978	0.1978	NUM
eurjchem-2413	229	33	,	,	PUNCT
eurjchem-2413	229	34	pressext	pressext	NOUN
eurjchem-2413	229	35	:	:	PUNCT
eurjchem-2413	229	36	0.384	0.384	NUM
eurjchem-2413	229	37	,	,	PUNCT
eurjchem-2413	229	38	r2ext	r2ext	ADP
eurjchem-2413	229	39	:	:	PUNCT
eurjchem-2413	229	40	0.929	0.929	NUM
eurjchem-2413	229	41	,	,	PUNCT
eurjchem-2413	229	42	q2f1	q2f1	NOUN
eurjchem-2413	229	43	:	:	PUNCT
eurjchem-2413	229	44	0.9302	0.9302	NUM
eurjchem-2413	229	45	,	,	PUNCT
eurjchem-2413	229	46	q2f2	q2f2	CCONJ
eurjchem-2413	229	47	:	:	PUNCT
eurjchem-2413	229	48	0.9249	0.9249	NUM
eurjchem-2413	229	49	,	,	PUNCT
eurjchem-2413	229	50	q2f3	q2f3	NOUN
eurjchem-2413	229	51	:	:	PUNCT
eurjchem-2413	229	52	0.9161	0.9161	NUM
eurjchem-2413	229	53	,	,	PUNCT
eurjchem-2413	229	54	cccext	cccext	NOUN
eurjchem-2413	229	55	:	:	PUNCT
eurjchem-2413	229	56	0.9612	0.9612	NUM
eurjchem-2413	229	57	.	.	PUNCT
eurjchem-2413	229	58	where	where	SCONJ
eurjchem-2413	229	59	r2	r2	PROPN
eurjchem-2413	229	60	,	,	PUNCT
eurjchem-2413	229	61	r2adj	r2adj	NUM
eurjchem-2413	229	62	and	and	CCONJ
eurjchem-2413	229	63	lof	lof	PROPN
eurjchem-2413	229	64	are	be	AUX
eurjchem-2413	229	65	the	the	DET
eurjchem-2413	229	66	coefficient	coefficient	NOUN
eurjchem-2413	229	67	of	of	ADP
eurjchem-2413	229	68	determination	determination	NOUN
eurjchem-2413	229	69	,	,	PUNCT
eurjchem-2413	229	70	adjusted	adjusted	ADJ
eurjchem-2413	229	71	coefficient	coefficient	NOUN
eurjchem-2413	229	72	of	of	ADP
eurjchem-2413	229	73	determination	determination	NOUN
eurjchem-2413	229	74	,	,	PUNCT
eurjchem-2413	229	75	and	and	CCONJ
eurjchem-2413	229	76	friedman	friedman	PROPN
eurjchem-2413	229	77	’s	’s	PART
eurjchem-2413	229	78	lack	lack	NOUN
eurjchem-2413	229	79	of	of	ADP
eurjchem-2413	229	80	adjustment	adjustment	NOUN
eurjchem-2413	229	81	,	,	PUNCT
eurjchem-2413	229	82	respectively	respectively	ADV
eurjchem-2413	229	83	.	.	PUNCT
eurjchem-2413	230	1	furthermore	furthermore	ADV
eurjchem-2413	230	2	,	,	PUNCT
eurjchem-2413	230	3	kxx	kxx	PROPN
eurjchem-2413	230	4	is	be	AUX
eurjchem-2413	230	5	the	the	DET
eurjchem-2413	230	6	global	global	ADJ
eurjchem-2413	230	7	correlation	correlation	NOUN
eurjchem-2413	230	8	between	between	ADP
eurjchem-2413	230	9	the	the	DET
eurjchem-2413	230	10	descriptors	descriptor	NOUN
eurjchem-2413	230	11	and	and	CCONJ
eurjchem-2413	230	12	delta	delta	PROPN
eurjchem-2413	230	13	k	k	PROPN
eurjchem-2413	230	14	is	be	AUX
eurjchem-2413	230	15	the	the	DET
eurjchem-2413	230	16	difference	difference	NOUN
eurjchem-2413	230	17	in	in	ADP
eurjchem-2413	230	18	the	the	DET
eurjchem-2413	230	19	correlation	correlation	NOUN
eurjchem-2413	230	20	between	between	ADP
eurjchem-2413	230	21	the	the	DET
eurjchem-2413	230	22	descriptors	descriptor	NOUN
eurjchem-2413	230	23	(	(	PUNCT
eurjchem-2413	230	24	kx	kx	PROPN
eurjchem-2413	230	25	)	)	PUNCT
eurjchem-2413	230	26	and	and	CCONJ
eurjchem-2413	230	27	the	the	DET
eurjchem-2413	230	28	response	response	NOUN
eurjchem-2413	230	29	(	(	PUNCT
eurjchem-2413	230	30	kxy	kxy	NOUN
eurjchem-2413	230	31	)	)	PUNCT
eurjchem-2413	230	32	.	.	PUNCT
eurjchem-2413	231	1	rmsetr	rmsetr	PROPN
eurjchem-2413	231	2	is	be	AUX
eurjchem-2413	231	3	the	the	DET
eurjchem-2413	231	4	root	root	NOUN
eurjchem-2413	231	5	of	of	ADP
eurjchem-2413	231	6	the	the	DET
eurjchem-2413	231	7	mean	mean	ADJ
eurjchem-2413	231	8	error	error	NOUN
eurjchem-2413	231	9	squared	square	VERB
eurjchem-2413	231	10	over	over	ADP
eurjchem-2413	231	11	the	the	DET
eurjchem-2413	231	12	training	training	NOUN
eurjchem-2413	231	13	calculation	calculation	NOUN
eurjchem-2413	231	14	,	,	PUNCT
eurjchem-2413	231	15	maetr	maetr	PROPN
eurjchem-2413	231	16	is	be	AUX
eurjchem-2413	231	17	the	the	DET
eurjchem-2413	231	18	absolute	absolute	ADJ
eurjchem-2413	231	19	error	error	NOUN
eurjchem-2413	231	20	(	(	PUNCT
eurjchem-2413	231	21	average	average	ADJ
eurjchem-2413	231	22	)	)	PUNCT
eurjchem-2413	231	23	in	in	ADP
eurjchem-2413	231	24	the	the	DET
eurjchem-2413	231	25	adjustment	adjustment	NOUN
eurjchem-2413	231	26	calculated	calculate	VERB
eurjchem-2413	231	27	in	in	ADP
eurjchem-2413	231	28	the	the	DET
eurjchem-2413	231	29	training	training	NOUN
eurjchem-2413	231	30	series	series	NOUN
eurjchem-2413	231	31	,	,	PUNCT
eurjchem-2413	231	32	rsstr	rsstr	PROPN
eurjchem-2413	231	33	is	be	AUX
eurjchem-2413	231	34	the	the	DET
eurjchem-2413	231	35	sum	sum	NOUN
eurjchem-2413	231	36	of	of	ADP
eurjchem-2413	231	37	the	the	DET
eurjchem-2413	231	38	squared	square	VERB
eurjchem-2413	231	39	residuals	residual	NOUN
eurjchem-2413	231	40	in	in	ADP
eurjchem-2413	231	41	the	the	DET
eurjchem-2413	231	42	adjustment	adjustment	NOUN
eurjchem-2413	231	43	,	,	PUNCT
eurjchem-2413	231	44	s	s	VERB
eurjchem-2413	231	45	is	be	AUX
eurjchem-2413	231	46	the	the	DET
eurjchem-2413	231	47	standard	standard	ADJ
eurjchem-2413	231	48	estimation	estimation	NOUN
eurjchem-2413	231	49	error	error	NOUN
eurjchem-2413	231	50	,	,	PUNCT
eurjchem-2413	231	51	ccctr	ccctr	PROPN
eurjchem-2413	231	52	is	be	AUX
eurjchem-2413	231	53	the	the	DET
eurjchem-2413	231	54	correlation	correlation	NOUN
eurjchem-2413	231	55	coefficient	coefficient	NOUN
eurjchem-2413	231	56	of	of	ADP
eurjchem-2413	231	57	concordance	concordance	NOUN
eurjchem-2413	231	58	in	in	ADP
eurjchem-2413	231	59	the	the	DET
eurjchem-2413	231	60	training	training	NOUN
eurjchem-2413	231	61	and	and	CCONJ
eurjchem-2413	231	62	f	f	PROPN
eurjchem-2413	231	63	is	be	AUX
eurjchem-2413	231	64	the	the	DET
eurjchem-2413	231	65	fisher	fisher	PROPN
eurjchem-2413	231	66	value	value	NOUN
eurjchem-2413	231	67	.	.	PUNCT
eurjchem-2413	232	1	the	the	DET
eurjchem-2413	232	2	best	good	ADJ
eurjchem-2413	232	3	model	model	NOUN
eurjchem-2413	232	4	has	have	VERB
eurjchem-2413	232	5	an	an	DET
eurjchem-2413	232	6	r2	r2	NOUN
eurjchem-2413	232	7	value	value	NOUN
eurjchem-2413	232	8	of	of	ADP
eurjchem-2413	232	9	0.9328	0.9328	NUM
eurjchem-2413	232	10	;	;	PUNCT
eurjchem-2413	232	11	therefore	therefore	ADV
eurjchem-2413	232	12	,	,	PUNCT
eurjchem-2413	232	13	it	it	PRON
eurjchem-2413	232	14	exhibits	exhibit	VERB
eurjchem-2413	232	15	a	a	DET
eurjchem-2413	232	16	good	good	ADJ
eurjchem-2413	232	17	fit	fit	NOUN
eurjchem-2413	232	18	to	to	ADP
eurjchem-2413	232	19	the	the	DET
eurjchem-2413	232	20	model	model	NOUN
eurjchem-2413	232	21	with	with	ADP
eurjchem-2413	232	22	the	the	DET
eurjchem-2413	232	23	inhibition	inhibition	NOUN
eurjchem-2413	232	24	of	of	ADP
eurjchem-2413	232	25	the	the	DET
eurjchem-2413	232	26	hkmt	hkmt	ADJ
eurjchem-2413	232	27	ezh2	ezh2	NOUN
eurjchem-2413	232	28	target	target	NOUN
eurjchem-2413	232	29	.	.	PUNCT
eurjchem-2413	233	1	additionally	additionally	ADV
eurjchem-2413	233	2	,	,	PUNCT
eurjchem-2413	233	3	it	it	PRON
eurjchem-2413	233	4	has	have	VERB
eurjchem-2413	233	5	an	an	DET
eurjchem-2413	233	6	r2adj	r2adj	NOUN
eurjchem-2413	233	7	value	value	NOUN
eurjchem-2413	233	8	of	of	ADP
eurjchem-2413	233	9	0.930	0.930	NUM
eurjchem-2413	233	10	,	,	PUNCT
eurjchem-2413	233	11	which	which	PRON
eurjchem-2413	233	12	indicates	indicate	VERB
eurjchem-2413	233	13	the	the	DET
eurjchem-2413	233	14	ease	ease	NOUN
eurjchem-2413	233	15	of	of	ADP
eurjchem-2413	233	16	adding	add	VERB
eurjchem-2413	233	17	new	new	ADJ
eurjchem-2413	233	18	descriptors	descriptor	NOUN
eurjchem-2413	233	19	to	to	ADP
eurjchem-2413	233	20	the	the	DET
eurjchem-2413	233	21	model	model	NOUN
eurjchem-2413	233	22	.	.	PUNCT
eurjchem-2413	234	1	as	as	ADP
eurjchem-2413	234	2	a	a	DET
eurjchem-2413	234	3	result	result	NOUN
eurjchem-2413	234	4	,	,	PUNCT
eurjchem-2413	234	5	with	with	ADP
eurjchem-2413	234	6	a	a	DET
eurjchem-2413	234	7	low	low	ADJ
eurjchem-2413	234	8	lof	lof	NOUN
eurjchem-2413	234	9	parameter	parameter	NOUN
eurjchem-2413	234	10	of	of	ADP
eurjchem-2413	234	11	0.0467	0.0467	NUM
eurjchem-2413	234	12	,	,	PUNCT
eurjchem-2413	234	13	it	it	PRON
eurjchem-2413	234	14	can	can	AUX
eurjchem-2413	234	15	be	be	AUX
eurjchem-2413	234	16	concluded	conclude	VERB
eurjchem-2413	234	17	that	that	SCONJ
eurjchem-2413	234	18	the	the	DET
eurjchem-2413	234	19	model	model	NOUN
eurjchem-2413	234	20	is	be	AUX
eurjchem-2413	234	21	not	not	PART
eurjchem-2413	234	22	overfit	overfit	NOUN
eurjchem-2413	234	23	because	because	SCONJ
eurjchem-2413	234	24	it	it	PRON
eurjchem-2413	234	25	has	have	VERB
eurjchem-2413	234	26	a	a	DET
eurjchem-2413	234	27	good	good	ADJ
eurjchem-2413	234	28	fit	fit	NOUN
eurjchem-2413	234	29	with	with	ADP
eurjchem-2413	234	30	a	a	DET
eurjchem-2413	234	31	minimum	minimum	NOUN
eurjchem-2413	234	32	of	of	ADP
eurjchem-2413	234	33	two	two	NUM
eurjchem-2413	234	34	descriptors	descriptor	NOUN
eurjchem-2413	234	35	.	.	PUNCT
eurjchem-2413	235	1	since	since	SCONJ
eurjchem-2413	235	2	the	the	DET
eurjchem-2413	235	3	kxx	kxx	NOUN
eurjchem-2413	235	4	is	be	AUX
eurjchem-2413	235	5	low	low	ADJ
eurjchem-2413	235	6	(	(	PUNCT
eurjchem-2413	235	7	0.4597	0.4597	NUM
eurjchem-2413	235	8	)	)	PUNCT
eurjchem-2413	235	9	and	and	CCONJ
eurjchem-2413	235	10	the	the	DET
eurjchem-2413	235	11	correlation	correlation	NOUN
eurjchem-2413	235	12	between	between	ADP
eurjchem-2413	235	13	the	the	DET
eurjchem-2413	235	14	model	model	NOUN
eurjchem-2413	235	15	's	's	PART
eurjchem-2413	235	16	descriptors	descriptor	NOUN
eurjchem-2413	235	17	is	be	AUX
eurjchem-2413	235	18	small	small	ADJ
eurjchem-2413	235	19	,	,	PUNCT
eurjchem-2413	235	20	we	we	PRON
eurjchem-2413	235	21	may	may	AUX
eurjchem-2413	235	22	assume	assume	VERB
eurjchem-2413	235	23	that	that	SCONJ
eurjchem-2413	235	24	the	the	DET
eurjchem-2413	235	25	descriptors	descriptor	NOUN
eurjchem-2413	235	26	we	we	PRON
eurjchem-2413	235	27	have	have	AUX
eurjchem-2413	235	28	chosen	choose	VERB
eurjchem-2413	235	29	do	do	AUX
eurjchem-2413	235	30	not	not	PART
eurjchem-2413	235	31	include	include	VERB
eurjchem-2413	235	32	any	any	DET
eurjchem-2413	235	33	redundant	redundant	ADJ
eurjchem-2413	235	34	information	information	NOUN
eurjchem-2413	235	35	.	.	PUNCT
eurjchem-2413	236	1	furthermore	furthermore	ADV
eurjchem-2413	236	2	,	,	PUNCT
eurjchem-2413	236	3	according	accord	VERB
eurjchem-2413	236	4	to	to	ADP
eurjchem-2413	236	5	the	the	DET
eurjchem-2413	236	6	delta	delta	NOUN
eurjchem-2413	236	7	k	k	PROPN
eurjchem-2413	236	8	parameter	parameter	PROPN
eurjchem-2413	236	9	(	(	PUNCT
eurjchem-2413	236	10	0.0903	0.0903	NUM
eurjchem-2413	236	11	)	)	PUNCT
eurjchem-2413	236	12	,	,	PUNCT
eurjchem-2413	236	13	with	with	ADP
eurjchem-2413	236	14	a	a	DET
eurjchem-2413	236	15	small	small	ADJ
eurjchem-2413	236	16	error	error	NOUN
eurjchem-2413	236	17	on	on	ADP
eurjchem-2413	236	18	training	training	NOUN
eurjchem-2413	236	19	calculations	calculation	NOUN
eurjchem-2413	236	20	and	and	CCONJ
eurjchem-2413	236	21	parameter	parameter	NOUN
eurjchem-2413	236	22	estimation	estimation	NOUN
eurjchem-2413	236	23	(	(	PUNCT
eurjchem-2413	236	24	rmsetr	rmsetr	X
eurjchem-2413	236	25	=	=	PUNCT
eurjchem-2413	236	26	0.196	0.196	NUM
eurjchem-2413	236	27	;	;	PUNCT
eurjchem-2413	236	28	maetr	maetr	NOUN
eurjchem-2413	236	29	=	=	SYM
eurjchem-2413	236	30	0.1557	0.1557	NUM
eurjchem-2413	236	31	;	;	PUNCT
eurjchem-2413	236	32	s	s	PART
eurjchem-2413	236	33	=	=	ADJ
eurjchem-2413	236	34	0.2032	0.2032	NUM
eurjchem-2413	236	35	)	)	PUNCT
eurjchem-2413	236	36	,	,	PUNCT
eurjchem-2413	236	37	the	the	DET
eurjchem-2413	236	38	correlation	correlation	NOUN
eurjchem-2413	236	39	between	between	ADP
eurjchem-2413	236	40	the	the	DET
eurjchem-2413	236	41	descriptors	descriptor	NOUN
eurjchem-2413	236	42	and	and	CCONJ
eurjchem-2413	236	43	the	the	DET
eurjchem-2413	236	44	modelled	model	VERB
eurjchem-2413	236	45	response	response	NOUN
eurjchem-2413	236	46	is	be	AUX
eurjchem-2413	236	47	satisfactory	satisfactory	ADJ
eurjchem-2413	236	48	.	.	PUNCT
eurjchem-2413	237	1	the	the	DET
eurjchem-2413	237	2	plot	plot	NOUN
eurjchem-2413	237	3	of	of	ADP
eurjchem-2413	237	4	predicted	predict	VERB
eurjchem-2413	237	5	versus	versus	ADP
eurjchem-2413	237	6	experimental	experimental	ADJ
eurjchem-2413	237	7	responses	response	NOUN
eurjchem-2413	237	8	(	(	PUNCT
eurjchem-2413	237	9	figure	figure	NOUN
eurjchem-2413	237	10	3	3	NUM
eurjchem-2413	237	11	)	)	PUNCT
eurjchem-2413	237	12	enables	enable	VERB
eurjchem-2413	237	13	easy	easy	ADJ
eurjchem-2413	237	14	detection	detection	NOUN
eurjchem-2413	237	15	of	of	ADP
eurjchem-2413	237	16	systematic	systematic	ADJ
eurjchem-2413	237	17	trends	trend	NOUN
eurjchem-2413	237	18	or	or	CCONJ
eurjchem-2413	237	19	grouping	grouping	NOUN
eurjchem-2413	237	20	of	of	ADP
eurjchem-2413	237	21	data	datum	NOUN
eurjchem-2413	237	22	with	with	ADP
eurjchem-2413	237	23	probable	probable	ADJ
eurjchem-2413	237	24	outliers	outlier	NOUN
eurjchem-2413	237	25	.	.	PUNCT
eurjchem-2413	238	1	this	this	DET
eurjchem-2413	238	2	graph	graph	NOUN
eurjchem-2413	238	3	compares	compare	VERB
eurjchem-2413	238	4	the	the	DET
eurjchem-2413	238	5	experimental	experimental	ADJ
eurjchem-2413	238	6	values	value	NOUN
eurjchem-2413	238	7	of	of	ADP
eurjchem-2413	238	8	pic50	pic50	NOUN
eurjchem-2413	238	9	with	with	ADP
eurjchem-2413	238	10	the	the	DET
eurjchem-2413	238	11	values	value	NOUN
eurjchem-2413	238	12	predicted	predict	VERB
eurjchem-2413	238	13	by	by	ADP
eurjchem-2413	238	14	the	the	DET
eurjchem-2413	238	15	model	model	NOUN
eurjchem-2413	238	16	equation	equation	NOUN
eurjchem-2413	238	17	for	for	ADP
eurjchem-2413	238	18	the	the	DET
eurjchem-2413	238	19	training	training	NOUN
eurjchem-2413	238	20	and	and	CCONJ
eurjchem-2413	238	21	prediction	prediction	NOUN
eurjchem-2413	238	22	series	series	NOUN
eurjchem-2413	238	23	.	.	PUNCT
eurjchem-2413	239	1	it	it	PRON
eurjchem-2413	239	2	is	be	AUX
eurjchem-2413	239	3	seen	see	VERB
eurjchem-2413	239	4	that	that	SCONJ
eurjchem-2413	239	5	most	most	ADJ
eurjchem-2413	239	6	of	of	ADP
eurjchem-2413	239	7	the	the	DET
eurjchem-2413	239	8	points	point	NOUN
eurjchem-2413	239	9	are	be	AUX
eurjchem-2413	239	10	close	close	ADJ
eurjchem-2413	239	11	to	to	ADP
eurjchem-2413	239	12	the	the	DET
eurjchem-2413	239	13	line	line	NOUN
eurjchem-2413	239	14	,	,	PUNCT
eurjchem-2413	239	15	and	and	CCONJ
eurjchem-2413	239	16	no	no	DET
eurjchem-2413	239	17	unusual	unusual	ADJ
eurjchem-2413	239	18	behaviour	behaviour	NOUN
eurjchem-2413	239	19	of	of	ADP
eurjchem-2413	239	20	the	the	DET
eurjchem-2413	239	21	other	other	ADJ
eurjchem-2413	239	22	compounds	compound	NOUN
eurjchem-2413	239	23	in	in	ADP
eurjchem-2413	239	24	the	the	DET
eurjchem-2413	239	25	database	database	NOUN
eurjchem-2413	239	26	has	have	AUX
eurjchem-2413	239	27	been	be	AUX
eurjchem-2413	239	28	found	find	VERB
eurjchem-2413	239	29	.	.	PUNCT
eurjchem-2413	240	1	the	the	DET
eurjchem-2413	240	2	experimental	experimental	ADJ
eurjchem-2413	240	3	pic50	pic50	NOUN
eurjchem-2413	240	4	for	for	ADP
eurjchem-2413	240	5	hkmt	hkmt	NOUN
eurjchem-2413	240	6	ezh2	ezh2	NOUN
eurjchem-2413	240	7	and	and	CCONJ
eurjchem-2413	240	8	the	the	DET
eurjchem-2413	240	9	results	result	NOUN
eurjchem-2413	240	10	predicted	predict	VERB
eurjchem-2413	240	11	by	by	ADP
eurjchem-2413	240	12	the	the	DET
eurjchem-2413	240	13	mlr	mlr	NOUN
eurjchem-2413	240	14	model	model	NOUN
eurjchem-2413	240	15	for	for	ADP
eurjchem-2413	240	16	the	the	DET
eurjchem-2413	240	17	training	training	NOUN
eurjchem-2413	240	18	and	and	CCONJ
eurjchem-2413	240	19	prediction	prediction	NOUN
eurjchem-2413	240	20	series	series	NOUN
eurjchem-2413	240	21	are	be	AUX
eurjchem-2413	240	22	shown	show	VERB
eurjchem-2413	240	23	in	in	ADP
eurjchem-2413	240	24	table	table	NOUN
eurjchem-2413	240	25	s2	s2	PROPN
eurjchem-2413	240	26	.	.	PUNCT
eurjchem-2413	240	27	3.2	3.2	NUM
eurjchem-2413	240	28	.	.	PUNCT
eurjchem-2413	241	1	analysis	analysis	NOUN
eurjchem-2413	241	2	of	of	ADP
eurjchem-2413	241	3	the	the	DET
eurjchem-2413	241	4	model	model	NOUN
eurjchem-2413	241	5	with	with	ADP
eurjchem-2413	241	6	oecd	oecd	PROPN
eurjchem-2413	241	7	regulatory	regulatory	ADJ
eurjchem-2413	241	8	principles	principle	NOUN
eurjchem-2413	241	9	although	although	SCONJ
eurjchem-2413	241	10	the	the	DET
eurjchem-2413	241	11	first	first	ADJ
eurjchem-2413	241	12	stage	stage	NOUN
eurjchem-2413	241	13	in	in	ADP
eurjchem-2413	241	14	a	a	DET
eurjchem-2413	241	15	qsar	qsar	NOUN
eurjchem-2413	241	16	analysis	analysis	NOUN
eurjchem-2413	241	17	is	be	AUX
eurjchem-2413	241	18	to	to	PART
eurjchem-2413	241	19	calculate	calculate	VERB
eurjchem-2413	241	20	the	the	DET
eurjchem-2413	241	21	model	model	NOUN
eurjchem-2413	241	22	,	,	PUNCT
eurjchem-2413	241	23	which	which	PRON
eurjchem-2413	241	24	is	be	AUX
eurjchem-2413	241	25	not	not	PART
eurjchem-2413	241	26	sufficient	sufficient	ADJ
eurjchem-2413	241	27	to	to	PART
eurjchem-2413	241	28	guarantee	guarantee	VERB
eurjchem-2413	241	29	its	its	PRON
eurjchem-2413	241	30	validity	validity	NOUN
eurjchem-2413	241	31	.	.	PUNCT
eurjchem-2413	242	1	238	238	NUM
eurjchem-2413	242	2	sarkar	sarkar	PROPN
eurjchem-2413	242	3	et	et	PROPN
eurjchem-2413	242	4	al	al	PROPN
eurjchem-2413	242	5	.	.	PUNCT
eurjchem-2413	242	6	/	/	SYM
eurjchem-2413	242	7	european	european	PROPN
eurjchem-2413	242	8	journal	journal	PROPN
eurjchem-2413	242	9	of	of	ADP
eurjchem-2413	242	10	chemistry	chemistry	NOUN
eurjchem-2413	242	11	14	14	NUM
eurjchem-2413	242	12	(	(	PUNCT
eurjchem-2413	242	13	2	2	NUM
eurjchem-2413	242	14	)	)	PUNCT
eurjchem-2413	242	15	(	(	PUNCT
eurjchem-2413	242	16	2023	2023	NUM
eurjchem-2413	242	17	)	)	PUNCT
eurjchem-2413	242	18	231	231	NUM
eurjchem-2413	242	19	-	-	SYM
eurjchem-2413	242	20	245	245	NUM
eurjchem-2413	242	21	2023	2023	NUM
eurjchem-2413	242	22	–	–	PUNCT
eurjchem-2413	242	23	european	european	ADJ
eurjchem-2413	242	24	journal	journal	NOUN
eurjchem-2413	242	25	of	of	ADP
eurjchem-2413	242	26	chemistry	chemistry	NOUN
eurjchem-2413	242	27	–	–	PUNCT
eurjchem-2413	242	28	cc	cc	NOUN
eurjchem-2413	242	29	by	by	ADP
eurjchem-2413	242	30	nc	nc	PROPN
eurjchem-2413	242	31	–	–	PUNCT
eurjchem-2413	242	32	doi	doi	NOUN
eurjchem-2413	242	33	:	:	PUNCT
eurjchem-2413	242	34	10.5155	10.5155	NUM
eurjchem-2413	242	35	/	/	SYM
eurjchem-2413	242	36	eurjchem.14.2.231	eurjchem.14.2.231	NOUN
eurjchem-2413	242	37	-	-	SYM
eurjchem-2413	242	38	245.2413	245.2413	NUM
eurjchem-2413	242	39	figure	figure	NOUN
eurjchem-2413	242	40	3	3	NUM
eurjchem-2413	242	41	.	.	PUNCT
eurjchem-2413	242	42	values	value	NOUN
eurjchem-2413	242	43	predicted	predict	VERB
eurjchem-2413	242	44	by	by	ADP
eurjchem-2413	242	45	the	the	DET
eurjchem-2413	242	46	model	model	NOUN
eurjchem-2413	242	47	against	against	ADP
eurjchem-2413	242	48	observed	observed	ADJ
eurjchem-2413	242	49	values	value	NOUN
eurjchem-2413	242	50	.	.	PUNCT
eurjchem-2413	243	1	the	the	DET
eurjchem-2413	243	2	light	light	ADJ
eurjchem-2413	243	3	circles	circle	NOUN
eurjchem-2413	243	4	represent	represent	VERB
eurjchem-2413	243	5	the	the	DET
eurjchem-2413	243	6	training	training	NOUN
eurjchem-2413	243	7	set	set	VERB
eurjchem-2413	243	8	compounds	compound	NOUN
eurjchem-2413	243	9	and	and	CCONJ
eurjchem-2413	243	10	the	the	DET
eurjchem-2413	243	11	dark	dark	ADJ
eurjchem-2413	243	12	circles	circle	NOUN
eurjchem-2413	243	13	represent	represent	VERB
eurjchem-2413	243	14	the	the	DET
eurjchem-2413	243	15	prediction	prediction	NOUN
eurjchem-2413	243	16	set	set	NOUN
eurjchem-2413	243	17	.	.	PUNCT
eurjchem-2413	244	1	figure	figure	NOUN
eurjchem-2413	244	2	4	4	NUM
eurjchem-2413	244	3	.	.	PUNCT
eurjchem-2413	245	1	williams	williams	PROPN
eurjchem-2413	245	2	graph	graph	VERB
eurjchem-2413	245	3	for	for	ADP
eurjchem-2413	245	4	the	the	DET
eurjchem-2413	245	5	applicability	applicability	NOUN
eurjchem-2413	245	6	domain	domain	NOUN
eurjchem-2413	245	7	of	of	ADP
eurjchem-2413	245	8	the	the	DET
eurjchem-2413	245	9	model	model	NOUN
eurjchem-2413	245	10	.	.	PUNCT
eurjchem-2413	246	1	the	the	DET
eurjchem-2413	246	2	model	model	NOUN
eurjchem-2413	246	3	must	must	AUX
eurjchem-2413	246	4	be	be	AUX
eurjchem-2413	246	5	thoroughly	thoroughly	ADV
eurjchem-2413	246	6	validated	validate	VERB
eurjchem-2413	246	7	using	use	VERB
eurjchem-2413	246	8	the	the	DET
eurjchem-2413	246	9	chemometric	chemometric	ADJ
eurjchem-2413	246	10	technique	technique	NOUN
eurjchem-2413	246	11	,	,	PUNCT
eurjchem-2413	246	12	paying	pay	VERB
eurjchem-2413	246	13	close	close	ADJ
eurjchem-2413	246	14	attention	attention	NOUN
eurjchem-2413	246	15	to	to	ADP
eurjchem-2413	246	16	conformity	conformity	NOUN
eurjchem-2413	246	17	with	with	ADP
eurjchem-2413	246	18	the	the	DET
eurjchem-2413	246	19	regulatory	regulatory	ADJ
eurjchem-2413	246	20	guidelines	guideline	NOUN
eurjchem-2413	246	21	outlined	outline	VERB
eurjchem-2413	246	22	by	by	ADP
eurjchem-2413	246	23	the	the	DET
eurjchem-2413	246	24	oecd	oecd	PROPN
eurjchem-2413	246	25	.	.	PUNCT
eurjchem-2413	247	1	in	in	ADP
eurjchem-2413	247	2	this	this	DET
eurjchem-2413	247	3	regard	regard	NOUN
eurjchem-2413	247	4	,	,	PUNCT
eurjchem-2413	247	5	the	the	DET
eurjchem-2413	247	6	section	section	NOUN
eurjchem-2413	247	7	titled	title	VERB
eurjchem-2413	247	8	"	"	PUNCT
eurjchem-2413	247	9	model	model	NOUN
eurjchem-2413	247	10	validation	validation	NOUN
eurjchem-2413	247	11	by	by	ADP
eurjchem-2413	247	12	oecd	oecd	PROPN
eurjchem-2413	247	13	principles	principle	NOUN
eurjchem-2413	247	14	"	"	PUNCT
eurjchem-2413	247	15	clarifies	clarify	VERB
eurjchem-2413	247	16	principles	principle	NOUN
eurjchem-2413	248	1	i	i	PRON
eurjchem-2413	248	2	and	and	CCONJ
eurjchem-2413	248	3	ii	ii	PROPN
eurjchem-2413	249	1	[	[	X
eurjchem-2413	249	2	24	24	NUM
eurjchem-2413	249	3	]	]	PUNCT
eurjchem-2413	249	4	.	.	PUNCT
eurjchem-2413	250	1	in	in	ADP
eurjchem-2413	250	2	this	this	DET
eurjchem-2413	250	3	work	work	NOUN
eurjchem-2413	250	4	,	,	PUNCT
eurjchem-2413	250	5	the	the	DET
eurjchem-2413	250	6	leverage	leverage	NOUN
eurjchem-2413	250	7	(	(	PUNCT
eurjchem-2413	250	8	h	h	NOUN
eurjchem-2413	250	9	)	)	PUNCT
eurjchem-2413	250	10	and	and	CCONJ
eurjchem-2413	250	11	standardised	standardised	ADJ
eurjchem-2413	250	12	residuals	residual	NOUN
eurjchem-2413	250	13	techniques	technique	NOUN
eurjchem-2413	250	14	were	be	AUX
eurjchem-2413	250	15	used	use	VERB
eurjchem-2413	250	16	to	to	PART
eurjchem-2413	250	17	test	test	VERB
eurjchem-2413	250	18	ad	ad	NOUN
eurjchem-2413	250	19	(	(	PUNCT
eurjchem-2413	250	20	principle	principle	NOUN
eurjchem-2413	250	21	iii	iii	NOUN
eurjchem-2413	250	22	)	)	PUNCT
eurjchem-2413	250	23	.	.	PUNCT
eurjchem-2413	251	1	the	the	DET
eurjchem-2413	251	2	williams	williams	PROPN
eurjchem-2413	251	3	graph	graph	NOUN
eurjchem-2413	251	4	of	of	ADP
eurjchem-2413	251	5	the	the	DET
eurjchem-2413	251	6	model	model	NOUN
eurjchem-2413	251	7	for	for	ADP
eurjchem-2413	251	8	the	the	DET
eurjchem-2413	251	9	training	training	NOUN
eurjchem-2413	251	10	and	and	CCONJ
eurjchem-2413	251	11	prediction	prediction	NOUN
eurjchem-2413	251	12	series	series	NOUN
eurjchem-2413	251	13	is	be	AUX
eurjchem-2413	251	14	shown	show	VERB
eurjchem-2413	251	15	in	in	ADP
eurjchem-2413	251	16	figure	figure	NOUN
eurjchem-2413	251	17	4	4	NUM
eurjchem-2413	251	18	.	.	PUNCT
eurjchem-2413	252	1	all	all	DET
eurjchem-2413	252	2	compounds	compound	NOUN
eurjchem-2413	252	3	are	be	AUX
eurjchem-2413	252	4	included	include	VERB
eurjchem-2413	252	5	in	in	ADP
eurjchem-2413	252	6	the	the	DET
eurjchem-2413	252	7	ad	ad	NOUN
eurjchem-2413	252	8	of	of	ADP
eurjchem-2413	252	9	the	the	DET
eurjchem-2413	252	10	model	model	NOUN
eurjchem-2413	252	11	with	with	ADP
eurjchem-2413	252	12	critical	critical	ADJ
eurjchem-2413	252	13	leverage	leverage	NOUN
eurjchem-2413	252	14	,	,	PUNCT
eurjchem-2413	252	15	as	as	SCONJ
eurjchem-2413	252	16	seen	see	VERB
eurjchem-2413	252	17	in	in	ADP
eurjchem-2413	252	18	this	this	DET
eurjchem-2413	252	19	figure	figure	NOUN
eurjchem-2413	252	20	(	(	PUNCT
eurjchem-2413	252	21	h	h	NOUN
eurjchem-2413	252	22	*	*	PUNCT
eurjchem-2413	252	23	=	=	NOUN
eurjchem-2413	252	24	0.209	0.209	NUM
eurjchem-2413	252	25	)	)	PUNCT
eurjchem-2413	252	26	.	.	PUNCT
eurjchem-2413	253	1	furthermore	furthermore	ADV
eurjchem-2413	253	2	,	,	PUNCT
eurjchem-2413	253	3	qsarins	qsarin	VERB
eurjchem-2413	253	4	software	software	NOUN
eurjchem-2413	253	5	offers	offer	VERB
eurjchem-2413	253	6	a	a	DET
eurjchem-2413	253	7	new	new	ADJ
eurjchem-2413	253	8	method	method	NOUN
eurjchem-2413	253	9	for	for	ADP
eurjchem-2413	253	10	determining	determine	VERB
eurjchem-2413	253	11	ad	ad	NOUN
eurjchem-2413	253	12	based	base	VERB
eurjchem-2413	253	13	on	on	ADP
eurjchem-2413	253	14	leverage	leverage	NOUN
eurjchem-2413	253	15	and	and	CCONJ
eurjchem-2413	253	16	model	model	NOUN
eurjchem-2413	253	17	predictions	prediction	NOUN
eurjchem-2413	253	18	.	.	PUNCT
eurjchem-2413	254	1	on	on	ADP
eurjchem-2413	254	2	the	the	DET
eurjchem-2413	254	3	other	other	ADJ
eurjchem-2413	254	4	hand	hand	NOUN
eurjchem-2413	254	5	,	,	PUNCT
eurjchem-2413	254	6	the	the	DET
eurjchem-2413	254	7	insubria	insubria	ADJ
eurjchem-2413	254	8	graph	graph	NOUN
eurjchem-2413	254	9	is	be	AUX
eurjchem-2413	254	10	very	very	ADV
eurjchem-2413	254	11	valuable	valuable	ADJ
eurjchem-2413	254	12	to	to	PART
eurjchem-2413	254	13	assess	assess	VERB
eurjchem-2413	254	14	the	the	DET
eurjchem-2413	254	15	position	position	NOUN
eurjchem-2413	254	16	of	of	ADP
eurjchem-2413	254	17	a	a	DET
eurjchem-2413	254	18	molecule	molecule	NOUN
eurjchem-2413	254	19	.	.	PUNCT
eurjchem-2413	255	1	the	the	DET
eurjchem-2413	255	2	insubria	insubria	ADJ
eurjchem-2413	255	3	graph	graph	NOUN
eurjchem-2413	255	4	(	(	PUNCT
eurjchem-2413	255	5	figure	figure	NOUN
eurjchem-2413	255	6	s1	s1	NOUN
eurjchem-2413	255	7	)	)	PUNCT
eurjchem-2413	255	8	shows	show	VERB
eurjchem-2413	255	9	that	that	SCONJ
eurjchem-2413	255	10	the	the	DET
eurjchem-2413	255	11	results	result	NOUN
eurjchem-2413	255	12	resemble	resemble	VERB
eurjchem-2413	255	13	the	the	DET
eurjchem-2413	255	14	williams	williams	PROPN
eurjchem-2413	255	15	plot	plot	NOUN
eurjchem-2413	255	16	,	,	PUNCT
eurjchem-2413	255	17	so	so	SCONJ
eurjchem-2413	255	18	it	it	PRON
eurjchem-2413	255	19	must	must	AUX
eurjchem-2413	255	20	be	be	AUX
eurjchem-2413	255	21	remembered	remember	VERB
eurjchem-2413	255	22	that	that	SCONJ
eurjchem-2413	255	23	these	these	DET
eurjchem-2413	255	24	compounds	compound	NOUN
eurjchem-2413	255	25	might	might	AUX
eurjchem-2413	255	26	be	be	AUX
eurjchem-2413	255	27	considered	consider	VERB
eurjchem-2413	255	28	influential	influential	ADJ
eurjchem-2413	255	29	compounds	compound	NOUN
eurjchem-2413	255	30	.	.	PUNCT
eurjchem-2413	256	1	several	several	ADJ
eurjchem-2413	256	2	criteria	criterion	NOUN
eurjchem-2413	256	3	were	be	AUX
eurjchem-2413	256	4	taken	take	VERB
eurjchem-2413	256	5	into	into	ADP
eurjchem-2413	256	6	account	account	NOUN
eurjchem-2413	256	7	to	to	PART
eurjchem-2413	256	8	evaluate	evaluate	VERB
eurjchem-2413	256	9	principle	principle	NOUN
eurjchem-2413	256	10	iv	iv	NOUN
eurjchem-2413	256	11	.	.	PUNCT
eurjchem-2413	257	1	in	in	ADP
eurjchem-2413	257	2	the	the	DET
eurjchem-2413	257	3	previous	previous	ADJ
eurjchem-2413	257	4	section	section	NOUN
eurjchem-2413	257	5	,	,	PUNCT
eurjchem-2413	257	6	the	the	DET
eurjchem-2413	257	7	fit	fit	NOUN
eurjchem-2413	257	8	of	of	ADP
eurjchem-2413	257	9	the	the	DET
eurjchem-2413	257	10	model	model	NOUN
eurjchem-2413	257	11	was	be	AUX
eurjchem-2413	257	12	discussed	discuss	VERB
eurjchem-2413	257	13	.	.	PUNCT
eurjchem-2413	258	1	the	the	DET
eurjchem-2413	258	2	results	result	NOUN
eurjchem-2413	258	3	obtained	obtain	VERB
eurjchem-2413	258	4	from	from	ADP
eurjchem-2413	258	5	the	the	DET
eurjchem-2413	258	6	internal	internal	ADJ
eurjchem-2413	258	7	validation	validation	NOUN
eurjchem-2413	258	8	show	show	VERB
eurjchem-2413	258	9	the	the	DET
eurjchem-2413	258	10	robustness	robustness	NOUN
eurjchem-2413	258	11	and	and	CCONJ
eurjchem-2413	258	12	stability	stability	NOUN
eurjchem-2413	258	13	of	of	ADP
eurjchem-2413	258	14	the	the	DET
eurjchem-2413	258	15	model	model	NOUN
eurjchem-2413	258	16	.	.	PUNCT
eurjchem-2413	259	1	according	accord	VERB
eurjchem-2413	259	2	to	to	ADP
eurjchem-2413	259	3	the	the	DET
eurjchem-2413	259	4	variance	variance	NOUN
eurjchem-2413	259	5	explained	explain	VERB
eurjchem-2413	259	6	in	in	ADP
eurjchem-2413	259	7	the	the	DET
eurjchem-2413	259	8	prediction	prediction	NOUN
eurjchem-2413	259	9	by	by	ADP
eurjchem-2413	259	10	loo	loo	NOUN
eurjchem-2413	259	11	(	(	PUNCT
eurjchem-2413	259	12	q2loo	q2loo	PROPN
eurjchem-2413	259	13	=	=	SYM
eurjchem-2413	259	14	0.9212	0.9212	NUM
eurjchem-2413	259	15	)	)	PUNCT
eurjchem-2413	259	16	,	,	PUNCT
eurjchem-2413	259	17	it	it	PRON
eurjchem-2413	259	18	confirms	confirm	VERB
eurjchem-2413	259	19	good	good	ADJ
eurjchem-2413	259	20	internal	internal	ADJ
eurjchem-2413	259	21	predictions	prediction	NOUN
eurjchem-2413	259	22	.	.	PUNCT
eurjchem-2413	260	1	the	the	DET
eurjchem-2413	260	2	q2loo	q2loo	PROPN
eurjchem-2413	260	3	parameter	parameter	NOUN
eurjchem-2413	260	4	(	(	PUNCT
eurjchem-2413	260	5	0.9212	0.9212	NUM
eurjchem-2413	260	6	)	)	PUNCT
eurjchem-2413	260	7	has	have	VERB
eurjchem-2413	260	8	a	a	DET
eurjchem-2413	260	9	high	high	ADJ
eurjchem-2413	260	10	value	value	NOUN
eurjchem-2413	260	11	similar	similar	ADJ
eurjchem-2413	260	12	to	to	ADP
eurjchem-2413	260	13	r2	r2	PROPN
eurjchem-2413	260	14	=	=	SYM
eurjchem-2413	260	15	0.9328	0.9328	NUM
eurjchem-2413	260	16	,	,	PUNCT
eurjchem-2413	260	17	and	and	CCONJ
eurjchem-2413	260	18	therefore	therefore	ADV
eurjchem-2413	260	19	the	the	DET
eurjchem-2413	260	20	model	model	NOUN
eurjchem-2413	260	21	is	be	AUX
eurjchem-2413	260	22	considered	consider	VERB
eurjchem-2413	260	23	internally	internally	ADV
eurjchem-2413	260	24	stable	stable	ADJ
eurjchem-2413	260	25	or	or	CCONJ
eurjchem-2413	260	26	robust	robust	ADJ
eurjchem-2413	260	27	,	,	PUNCT
eurjchem-2413	260	28	with	with	ADP
eurjchem-2413	260	29	small	small	ADJ
eurjchem-2413	260	30	errors	error	NOUN
eurjchem-2413	260	31	in	in	ADP
eurjchem-2413	260	32	the	the	DET
eurjchem-2413	260	33	predictions	prediction	NOUN
eurjchem-2413	260	34	of	of	ADP
eurjchem-2413	260	35	rmsecv	rmsecv	NOUN
eurjchem-2413	260	36	(	(	PUNCT
eurjchem-2413	260	37	0.2124	0.2124	NUM
eurjchem-2413	260	38	)	)	PUNCT
eurjchem-2413	260	39	and	and	CCONJ
eurjchem-2413	260	40	maecv	maecv	NOUN
eurjchem-2413	260	41	(	(	PUNCT
eurjchem-2413	260	42	0.1683	0.1683	NUM
eurjchem-2413	260	43	)	)	PUNCT
eurjchem-2413	260	44	.	.	PUNCT
eurjchem-2413	261	1	figure	figure	NOUN
eurjchem-2413	261	2	s2	s2	PROPN
eurjchem-2413	261	3	shows	show	VERB
eurjchem-2413	261	4	the	the	DET
eurjchem-2413	261	5	predicted	predict	VERB
eurjchem-2413	261	6	values	value	NOUN
eurjchem-2413	261	7	by	by	ADP
eurjchem-2413	261	8	loo	loo	NOUN
eurjchem-2413	261	9	versus	versus	ADP
eurjchem-2413	261	10	the	the	DET
eurjchem-2413	261	11	experimental	experimental	ADJ
eurjchem-2413	261	12	values	value	NOUN
eurjchem-2413	261	13	of	of	ADP
eurjchem-2413	261	14	pic50	pic50	NOUN
eurjchem-2413	261	15	for	for	ADP
eurjchem-2413	261	16	the	the	DET
eurjchem-2413	261	17	training	training	NOUN
eurjchem-2413	261	18	and	and	CCONJ
eurjchem-2413	261	19	prediction	prediction	NOUN
eurjchem-2413	261	20	sets	set	NOUN
eurjchem-2413	261	21	.	.	PUNCT
eurjchem-2413	262	1	because	because	SCONJ
eurjchem-2413	262	2	the	the	DET
eurjchem-2413	262	3	compounds	compound	NOUN
eurjchem-2413	262	4	are	be	AUX
eurjchem-2413	262	5	close	close	ADJ
eurjchem-2413	262	6	to	to	ADP
eurjchem-2413	262	7	the	the	DET
eurjchem-2413	262	8	straight	straight	ADJ
eurjchem-2413	262	9	line	line	NOUN
eurjchem-2413	262	10	,	,	PUNCT
eurjchem-2413	262	11	as	as	SCONJ
eurjchem-2413	262	12	predicted	predict	VERB
eurjchem-2413	262	13	by	by	ADP
eurjchem-2413	262	14	the	the	DET
eurjchem-2413	262	15	model	model	NOUN
eurjchem-2413	262	16	,	,	PUNCT
eurjchem-2413	262	17	this	this	PRON
eurjchem-2413	262	18	provides	provide	VERB
eurjchem-2413	262	19	the	the	DET
eurjchem-2413	262	20	hypothesis	hypothesis	NOUN
eurjchem-2413	262	21	that	that	PRON
eurjchem-2413	262	22	the	the	DET
eurjchem-2413	262	23	model	model	NOUN
eurjchem-2413	262	24	is	be	AUX
eurjchem-2413	262	25	stable	stable	ADJ
eurjchem-2413	262	26	and	and	CCONJ
eurjchem-2413	262	27	robust	robust	ADJ
eurjchem-2413	262	28	.	.	PUNCT
eurjchem-2413	263	1	lmo	lmo	PROPN
eurjchem-2413	263	2	,	,	PUNCT
eurjchem-2413	263	3	where	where	SCONJ
eurjchem-2413	263	4	30	30	NUM
eurjchem-2413	263	5	%	%	NOUN
eurjchem-2413	263	6	of	of	ADP
eurjchem-2413	263	7	the	the	DET
eurjchem-2413	263	8	compounds	compound	NOUN
eurjchem-2413	263	9	of	of	ADP
eurjchem-2413	263	10	the	the	DET
eurjchem-2413	263	11	training	training	NOUN
eurjchem-2413	263	12	set	set	NOUN
eurjchem-2413	263	13	are	be	AUX
eurjchem-2413	263	14	removed	remove	VERB
eurjchem-2413	263	15	,	,	PUNCT
eurjchem-2413	263	16	is	be	AUX
eurjchem-2413	263	17	a	a	DET
eurjchem-2413	263	18	more	more	ADV
eurjchem-2413	263	19	powerful	powerful	ADJ
eurjchem-2413	263	20	technique	technique	NOUN
eurjchem-2413	263	21	used	use	VERB
eurjchem-2413	263	22	in	in	ADP
eurjchem-2413	263	23	qsarins	qsarin	NOUN
eurjchem-2413	263	24	.	.	PUNCT
eurjchem-2413	264	1	the	the	DET
eurjchem-2413	264	2	model	model	NOUN
eurjchem-2413	264	3	is	be	AUX
eurjchem-2413	264	4	considered	consider	VERB
eurjchem-2413	264	5	robust	robust	ADJ
eurjchem-2413	264	6	and	and	CCONJ
eurjchem-2413	264	7	stable	stable	ADJ
eurjchem-2413	264	8	because	because	SCONJ
eurjchem-2413	264	9	the	the	DET
eurjchem-2413	264	10	values	value	NOUN
eurjchem-2413	264	11	of	of	ADP
eurjchem-2413	264	12	r2	r2	PROPN
eurjchem-2413	264	13	(	(	PUNCT
eurjchem-2413	264	14	0.9328	0.9328	NUM
eurjchem-2413	264	15	)	)	PUNCT
eurjchem-2413	264	16	,	,	PUNCT
eurjchem-2413	264	17	q2loo	q2loo	PROPN
eurjchem-2413	264	18	(	(	PUNCT
eurjchem-2413	264	19	0.9212	0.9212	NUM
eurjchem-2413	264	20	)	)	PUNCT
eurjchem-2413	264	21	,	,	PUNCT
eurjchem-2413	264	22	and	and	CCONJ
eurjchem-2413	264	23	q2lmo	q2lmo	NOUN
eurjchem-2413	264	24	(	(	PUNCT
eurjchem-2413	264	25	0.9187	0.9187	NUM
eurjchem-2413	264	26	)	)	PUNCT
eurjchem-2413	264	27	are	be	AUX
eurjchem-2413	264	28	comparable	comparable	ADJ
eurjchem-2413	264	29	.	.	PUNCT
eurjchem-2413	265	1	figure	figure	NOUN
eurjchem-2413	265	2	5	5	NUM
eurjchem-2413	265	3	shows	show	VERB
eurjchem-2413	265	4	q2lmo	q2lmo	PROPN
eurjchem-2413	265	5	versus	versus	X
eurjchem-2413	265	6	kxy	kxy	NOUN
eurjchem-2413	265	7	(	(	PUNCT
eurjchem-2413	265	8	correlation	correlation	NOUN
eurjchem-2413	265	9	between	between	ADP
eurjchem-2413	265	10	descriptors	descriptor	NOUN
eurjchem-2413	265	11	and	and	CCONJ
eurjchem-2413	265	12	inhibition	inhibition	NOUN
eurjchem-2413	265	13	of	of	ADP
eurjchem-2413	265	14	hkmt	hkmt	NOUN
eurjchem-2413	265	15	ezh2	ezh2	NOUN
eurjchem-2413	265	16	)	)	PUNCT
eurjchem-2413	265	17	.	.	PUNCT
eurjchem-2413	266	1	it	it	PRON
eurjchem-2413	266	2	is	be	AUX
eurjchem-2413	266	3	observed	observe	VERB
eurjchem-2413	266	4	from	from	ADP
eurjchem-2413	266	5	the	the	DET
eurjchem-2413	266	6	figure	figure	NOUN
eurjchem-2413	266	7	that	that	SCONJ
eurjchem-2413	266	8	the	the	DET
eurjchem-2413	266	9	q2lmo	q2lmo	NOUN
eurjchem-2413	266	10	values	value	NOUN
eurjchem-2413	266	11	(	(	PUNCT
eurjchem-2413	266	12	red	red	ADJ
eurjchem-2413	266	13	circles	circle	NOUN
eurjchem-2413	266	14	)	)	PUNCT
eurjchem-2413	266	15	are	be	AUX
eurjchem-2413	266	16	very	very	ADV
eurjchem-2413	266	17	similar	similar	ADJ
eurjchem-2413	266	18	to	to	ADP
eurjchem-2413	266	19	each	each	DET
eurjchem-2413	266	20	other	other	ADJ
eurjchem-2413	266	21	and	and	CCONJ
eurjchem-2413	266	22	comparable	comparable	ADJ
eurjchem-2413	266	23	with	with	ADP
eurjchem-2413	266	24	the	the	DET
eurjchem-2413	266	25	kxy	kxy	NOUN
eurjchem-2413	266	26	values	value	NOUN
eurjchem-2413	266	27	,	,	PUNCT
eurjchem-2413	266	28	which	which	PRON
eurjchem-2413	266	29	agrees	agree	VERB
eurjchem-2413	266	30	that	that	SCONJ
eurjchem-2413	266	31	the	the	DET
eurjchem-2413	266	32	model	model	NOUN
eurjchem-2413	266	33	is	be	AUX
eurjchem-2413	266	34	stable	stable	ADJ
eurjchem-2413	266	35	and	and	CCONJ
eurjchem-2413	266	36	robust	robust	ADJ
eurjchem-2413	266	37	.	.	PUNCT
eurjchem-2413	267	1	sarkar	sarkar	PROPN
eurjchem-2413	267	2	et	et	PROPN
eurjchem-2413	267	3	al	al	PROPN
eurjchem-2413	267	4	.	.	PUNCT
eurjchem-2413	267	5	/	/	SYM
eurjchem-2413	267	6	european	european	PROPN
eurjchem-2413	267	7	journal	journal	PROPN
eurjchem-2413	267	8	of	of	ADP
eurjchem-2413	267	9	chemistry	chemistry	NOUN
eurjchem-2413	267	10	14	14	NUM
eurjchem-2413	267	11	(	(	PUNCT
eurjchem-2413	267	12	2	2	NUM
eurjchem-2413	267	13	)	)	PUNCT
eurjchem-2413	267	14	(	(	PUNCT
eurjchem-2413	267	15	2023	2023	NUM
eurjchem-2413	267	16	)	)	PUNCT
eurjchem-2413	267	17	231	231	NUM
eurjchem-2413	267	18	-	-	SYM
eurjchem-2413	267	19	245	245	NUM
eurjchem-2413	267	20	239	239	NUM
eurjchem-2413	267	21	2023	2023	NUM
eurjchem-2413	267	22	–	–	PUNCT
eurjchem-2413	267	23	european	european	ADJ
eurjchem-2413	267	24	journal	journal	NOUN
eurjchem-2413	267	25	of	of	ADP
eurjchem-2413	267	26	chemistry	chemistry	NOUN
eurjchem-2413	267	27	–	–	PUNCT
eurjchem-2413	267	28	cc	cc	NOUN
eurjchem-2413	267	29	by	by	ADP
eurjchem-2413	267	30	nc	nc	PROPN
eurjchem-2413	267	31	–	–	PUNCT
eurjchem-2413	267	32	doi	doi	NOUN
eurjchem-2413	267	33	:	:	PUNCT
eurjchem-2413	267	34	10.5155	10.5155	NUM
eurjchem-2413	267	35	/	/	SYM
eurjchem-2413	267	36	eurjchem.14.2.231	eurjchem.14.2.231	NOUN
eurjchem-2413	267	37	-	-	SYM
eurjchem-2413	267	38	245.2413	245.2413	NUM
eurjchem-2413	267	39	figure	figure	NOUN
eurjchem-2413	267	40	5	5	NUM
eurjchem-2413	267	41	.	.	PUNCT
eurjchem-2413	268	1	lmo	lmo	PROPN
eurjchem-2413	268	2	values	value	NOUN
eurjchem-2413	268	3	in	in	ADP
eurjchem-2413	268	4	cross	cross	ADJ
eurjchem-2413	268	5	-	-	ADJ
eurjchem-2413	268	6	validation	validation	NOUN
eurjchem-2413	268	7	based	base	VERB
eurjchem-2413	268	8	on	on	ADP
eurjchem-2413	268	9	the	the	DET
eurjchem-2413	268	10	correlation	correlation	NOUN
eurjchem-2413	268	11	of	of	ADP
eurjchem-2413	268	12	the	the	DET
eurjchem-2413	268	13	descriptors	descriptor	NOUN
eurjchem-2413	268	14	with	with	ADP
eurjchem-2413	268	15	the	the	DET
eurjchem-2413	268	16	modelled	model	VERB
eurjchem-2413	268	17	response	response	NOUN
eurjchem-2413	268	18	.	.	PUNCT
eurjchem-2413	269	1	figure	figure	NOUN
eurjchem-2413	269	2	6	6	NUM
eurjchem-2413	269	3	.	.	PUNCT
eurjchem-2413	269	4	y	y	X
eurjchem-2413	269	5	-	-	PUNCT
eurjchem-2413	269	6	scrambling	scramble	VERB
eurjchem-2413	269	7	graph	graph	NOUN
eurjchem-2413	269	8	in	in	ADP
eurjchem-2413	269	9	internal	internal	ADJ
eurjchem-2413	269	10	validation	validation	NOUN
eurjchem-2413	269	11	.	.	PUNCT
eurjchem-2413	270	1	additionally	additionally	ADV
eurjchem-2413	270	2	,	,	PUNCT
eurjchem-2413	270	3	the	the	DET
eurjchem-2413	270	4	y	y	NOUN
eurjchem-2413	270	5	-	-	PUNCT
eurjchem-2413	270	6	scrambling	scramble	VERB
eurjchem-2413	270	7	graph	graph	NOUN
eurjchem-2413	270	8	states	state	NOUN
eurjchem-2413	270	9	that	that	SCONJ
eurjchem-2413	270	10	the	the	DET
eurjchem-2413	270	11	model	model	NOUN
eurjchem-2413	270	12	is	be	AUX
eurjchem-2413	270	13	not	not	PART
eurjchem-2413	270	14	obtained	obtain	VERB
eurjchem-2413	270	15	by	by	ADP
eurjchem-2413	270	16	casual	casual	ADJ
eurjchem-2413	270	17	correlation	correlation	NOUN
eurjchem-2413	270	18	because	because	SCONJ
eurjchem-2413	270	19	the	the	DET
eurjchem-2413	270	20	performance	performance	NOUN
eurjchem-2413	270	21	of	of	ADP
eurjchem-2413	270	22	the	the	DET
eurjchem-2413	270	23	model	model	NOUN
eurjchem-2413	270	24	decreases	decrease	VERB
eurjchem-2413	270	25	significantly	significantly	ADV
eurjchem-2413	270	26	with	with	ADP
eurjchem-2413	270	27	the	the	DET
eurjchem-2413	270	28	placement	placement	NOUN
eurjchem-2413	270	29	of	of	ADP
eurjchem-2413	270	30	random	random	ADJ
eurjchem-2413	270	31	answers	answer	NOUN
eurjchem-2413	270	32	(	(	PUNCT
eurjchem-2413	270	33	r2yscr	r2yscr	NOUN
eurjchem-2413	270	34	=	=	SYM
eurjchem-2413	270	35	0.0471	0.0471	NUM
eurjchem-2413	270	36	and	and	CCONJ
eurjchem-2413	270	37	q2yscr	q2yscr	NOUN
eurjchem-2413	270	38	=	=	SYM
eurjchem-2413	270	39	−0.1027	−0.1027	NUM
eurjchem-2413	270	40	)	)	PUNCT
eurjchem-2413	270	41	.	.	PUNCT
eurjchem-2413	271	1	figure	figure	NOUN
eurjchem-2413	271	2	6	6	NUM
eurjchem-2413	271	3	displays	display	VERB
eurjchem-2413	271	4	the	the	DET
eurjchem-2413	271	5	values	value	NOUN
eurjchem-2413	271	6	of	of	ADP
eurjchem-2413	271	7	r2yscr	r2yscr	NOUN
eurjchem-2413	271	8	and	and	CCONJ
eurjchem-2413	271	9	q2yscr	q2yscr	VERB
eurjchem-2413	271	10	vs	vs	ADP
eurjchem-2413	271	11	r2	r2	NOUN
eurjchem-2413	271	12	and	and	CCONJ
eurjchem-2413	271	13	q2	q2	NOUN
eurjchem-2413	271	14	of	of	ADP
eurjchem-2413	271	15	the	the	DET
eurjchem-2413	271	16	model	model	NOUN
eurjchem-2413	271	17	.	.	PUNCT
eurjchem-2413	272	1	here	here	ADV
eurjchem-2413	272	2	,	,	PUNCT
eurjchem-2413	272	3	the	the	DET
eurjchem-2413	272	4	last	last	ADJ
eurjchem-2413	272	5	two	two	NUM
eurjchem-2413	272	6	parameters	parameter	NOUN
eurjchem-2413	272	7	are	be	AUX
eurjchem-2413	272	8	very	very	ADV
eurjchem-2413	272	9	far	far	ADV
eurjchem-2413	272	10	from	from	ADP
eurjchem-2413	272	11	the	the	DET
eurjchem-2413	272	12	values	value	NOUN
eurjchem-2413	272	13	of	of	ADP
eurjchem-2413	272	14	the	the	DET
eurjchem-2413	272	15	yscr	yscr	NOUN
eurjchem-2413	272	16	,	,	PUNCT
eurjchem-2413	272	17	which	which	PRON
eurjchem-2413	272	18	specifies	specify	VERB
eurjchem-2413	272	19	that	that	SCONJ
eurjchem-2413	272	20	the	the	DET
eurjchem-2413	272	21	model	model	NOUN
eurjchem-2413	272	22	is	be	AUX
eurjchem-2413	272	23	not	not	PART
eurjchem-2413	272	24	obtained	obtain	VERB
eurjchem-2413	272	25	by	by	ADP
eurjchem-2413	272	26	casual	casual	ADJ
eurjchem-2413	272	27	correlation	correlation	NOUN
eurjchem-2413	272	28	.	.	PUNCT
eurjchem-2413	273	1	however	however	ADV
eurjchem-2413	273	2	,	,	PUNCT
eurjchem-2413	273	3	external	external	ADJ
eurjchem-2413	273	4	validation	validation	NOUN
eurjchem-2413	273	5	parameters	parameter	NOUN
eurjchem-2413	273	6	validate	validate	VERB
eurjchem-2413	273	7	their	their	PRON
eurjchem-2413	273	8	capacity	capacity	NOUN
eurjchem-2413	273	9	to	to	PART
eurjchem-2413	273	10	predict	predict	VERB
eurjchem-2413	273	11	new	new	ADJ
eurjchem-2413	273	12	compounds	compound	NOUN
eurjchem-2413	273	13	.	.	PUNCT
eurjchem-2413	274	1	the	the	DET
eurjchem-2413	274	2	obtained	obtain	VERB
eurjchem-2413	274	3	parameters	parameter	NOUN
eurjchem-2413	274	4	,	,	PUNCT
eurjchem-2413	274	5	such	such	ADJ
eurjchem-2413	274	6	as	as	ADP
eurjchem-2413	274	7	r2ext	r2ext	NOUN
eurjchem-2413	274	8	=	=	NUM
eurjchem-2413	274	9	0.929	0.929	NUM
eurjchem-2413	274	10	,	,	PUNCT
eurjchem-2413	274	11	provide	provide	VERB
eurjchem-2413	274	12	accurate	accurate	ADJ
eurjchem-2413	274	13	results	result	NOUN
eurjchem-2413	274	14	for	for	ADP
eurjchem-2413	274	15	the	the	DET
eurjchem-2413	274	16	r2	r2	PROPN
eurjchem-2413	274	17	value	value	NOUN
eurjchem-2413	274	18	of	of	ADP
eurjchem-2413	274	19	the	the	DET
eurjchem-2413	274	20	model	model	NOUN
eurjchem-2413	274	21	,	,	PUNCT
eurjchem-2413	274	22	and	and	CCONJ
eurjchem-2413	274	23	rmseext	rmseext	NOUN
eurjchem-2413	274	24	=	=	SYM
eurjchem-2413	274	25	0.2191	0.2191	NUM
eurjchem-2413	274	26	,	,	PUNCT
eurjchem-2413	274	27	maeext	maeext	NOUN
eurjchem-2413	274	28	=	=	SYM
eurjchem-2413	274	29	0.1978	0.1978	NUM
eurjchem-2413	274	30	,	,	PUNCT
eurjchem-2413	274	31	pressext	pressext	NOUN
eurjchem-2413	274	32	=	=	PROPN
eurjchem-2413	274	33	0.384	0.384	NUM
eurjchem-2413	274	34	,	,	PUNCT
eurjchem-2413	274	35	q2f1	q2f1	NOUN
eurjchem-2413	274	36	=	=	SYM
eurjchem-2413	274	37	0.9302	0.9302	NUM
eurjchem-2413	274	38	,	,	PUNCT
eurjchem-2413	274	39	q2f2	q2f2	CCONJ
eurjchem-2413	274	40	=	=	SYM
eurjchem-2413	274	41	0.9249	0.9249	NUM
eurjchem-2413	274	42	,	,	PUNCT
eurjchem-2413	274	43	q2f3	q2f3	PROPN
eurjchem-2413	274	44	=	=	SYM
eurjchem-2413	274	45	0.9161	0.9161	NUM
eurjchem-2413	274	46	,	,	PUNCT
eurjchem-2413	274	47	cccext	cccext	NOUN
eurjchem-2413	274	48	=	=	PROPN
eurjchem-2413	274	49	0.9612	0.9612	PROPN
eurjchem-2413	274	50	,	,	PUNCT
eurjchem-2413	274	51	r2	r2	PROPN
eurjchem-2413	274	52	m	m	PROPN
eurjchem-2413	274	53	aver	aver	NOUN
eurjchem-2413	274	54	=	=	NOUN
eurjchem-2413	274	55	0.8952	0.8952	NUM
eurjchem-2413	274	56	,	,	PUNCT
eurjchem-2413	274	57	and	and	CCONJ
eurjchem-2413	274	58	r2	r2	PROPN
eurjchem-2413	274	59	m	m	PROPN
eurjchem-2413	274	60	delta	delta	NOUN
eurjchem-2413	274	61	=	=	PUNCT
eurjchem-2413	274	62	0.0558	0.0558	NUM
eurjchem-2413	274	63	are	be	AUX
eurjchem-2413	274	64	also	also	ADV
eurjchem-2413	274	65	good	good	ADJ
eurjchem-2413	274	66	.	.	PUNCT
eurjchem-2413	275	1	on	on	ADP
eurjchem-2413	275	2	the	the	DET
eurjchem-2413	275	3	basis	basis	NOUN
eurjchem-2413	275	4	of	of	ADP
eurjchem-2413	275	5	these	these	DET
eurjchem-2413	275	6	consequences	consequence	NOUN
eurjchem-2413	275	7	,	,	PUNCT
eurjchem-2413	275	8	the	the	DET
eurjchem-2413	275	9	model	model	NOUN
eurjchem-2413	275	10	has	have	VERB
eurjchem-2413	275	11	good	good	ADJ
eurjchem-2413	275	12	predictive	predictive	ADJ
eurjchem-2413	275	13	power	power	NOUN
eurjchem-2413	275	14	and	and	CCONJ
eurjchem-2413	275	15	is	be	AUX
eurjchem-2413	275	16	suitable	suitable	ADJ
eurjchem-2413	275	17	for	for	ADP
eurjchem-2413	275	18	the	the	DET
eurjchem-2413	275	19	prediction	prediction	NOUN
eurjchem-2413	275	20	of	of	ADP
eurjchem-2413	275	21	novel	novel	ADJ
eurjchem-2413	275	22	compounds	compound	NOUN
eurjchem-2413	275	23	that	that	PRON
eurjchem-2413	275	24	have	have	AUX
eurjchem-2413	275	25	not	not	PART
eurjchem-2413	275	26	undergone	undergo	VERB
eurjchem-2413	275	27	experimental	experimental	ADJ
eurjchem-2413	275	28	evaluation	evaluation	NOUN
eurjchem-2413	275	29	.	.	PUNCT
eurjchem-2413	276	1	table	table	NOUN
eurjchem-2413	276	2	s2	s2	NOUN
eurjchem-2413	276	3	displays	display	VERB
eurjchem-2413	276	4	the	the	DET
eurjchem-2413	276	5	predictions	prediction	NOUN
eurjchem-2413	276	6	of	of	ADP
eurjchem-2413	276	7	the	the	DET
eurjchem-2413	276	8	mlr	mlr	NOUN
eurjchem-2413	276	9	model	model	NOUN
eurjchem-2413	276	10	for	for	ADP
eurjchem-2413	276	11	the	the	DET
eurjchem-2413	276	12	prediction	prediction	NOUN
eurjchem-2413	276	13	set	set	NOUN
eurjchem-2413	276	14	.	.	PUNCT
eurjchem-2413	277	1	according	accord	VERB
eurjchem-2413	277	2	to	to	ADP
eurjchem-2413	277	3	the	the	DET
eurjchem-2413	277	4	descriptors	descriptor	NOUN
eurjchem-2413	277	5	present	present	ADJ
eurjchem-2413	277	6	in	in	ADP
eurjchem-2413	277	7	the	the	DET
eurjchem-2413	277	8	model	model	NOUN
eurjchem-2413	277	9	,	,	PUNCT
eurjchem-2413	277	10	principle	principle	ADJ
eurjchem-2413	277	11	v	v	NOUN
eurjchem-2413	277	12	is	be	AUX
eurjchem-2413	277	13	taken	take	VERB
eurjchem-2413	277	14	into	into	ADP
eurjchem-2413	277	15	consideration	consideration	NOUN
eurjchem-2413	277	16	.	.	PUNCT
eurjchem-2413	278	1	with	with	ADP
eurjchem-2413	278	2	just	just	ADV
eurjchem-2413	278	3	two	two	NUM
eurjchem-2413	278	4	predictive	predictive	ADJ
eurjchem-2413	278	5	variables	variable	NOUN
eurjchem-2413	278	6	,	,	PUNCT
eurjchem-2413	278	7	the	the	DET
eurjchem-2413	278	8	developed	develop	VERB
eurjchem-2413	278	9	model	model	NOUN
eurjchem-2413	278	10	can	can	AUX
eurjchem-2413	278	11	explain	explain	VERB
eurjchem-2413	278	12	the	the	DET
eurjchem-2413	278	13	variance	variance	NOUN
eurjchem-2413	278	14	of	of	ADP
eurjchem-2413	278	15	the	the	DET
eurjchem-2413	278	16	experimental	experimental	ADJ
eurjchem-2413	278	17	data	datum	NOUN
eurjchem-2413	278	18	to	to	PART
eurjchem-2413	278	19	inhibit	inhibit	VERB
eurjchem-2413	278	20	hkmt	hkmt	NOUN
eurjchem-2413	278	21	ezh2	ezh2	PROPN
eurjchem-2413	278	22	.	.	PUNCT
eurjchem-2413	279	1	in	in	ADP
eurjchem-2413	279	2	the	the	DET
eurjchem-2413	279	3	model	model	NOUN
eurjchem-2413	279	4	equation	equation	NOUN
eurjchem-2413	279	5	,	,	PUNCT
eurjchem-2413	279	6	these	these	DET
eurjchem-2413	279	7	variables	variable	NOUN
eurjchem-2413	279	8	negatively	negatively	ADV
eurjchem-2413	279	9	influence	influence	VERB
eurjchem-2413	279	10	the	the	DET
eurjchem-2413	279	11	value	value	NOUN
eurjchem-2413	279	12	of	of	ADP
eurjchem-2413	279	13	the	the	DET
eurjchem-2413	279	14	pic50	pic50	ADJ
eurjchem-2413	279	15	response	response	NOUN
eurjchem-2413	279	16	,	,	PUNCT
eurjchem-2413	279	17	so	so	SCONJ
eurjchem-2413	279	18	the	the	DET
eurjchem-2413	279	19	value	value	NOUN
eurjchem-2413	279	20	of	of	ADP
eurjchem-2413	279	21	pic50	pic50	NOUN
eurjchem-2413	279	22	should	should	AUX
eurjchem-2413	279	23	increase	increase	VERB
eurjchem-2413	279	24	with	with	ADP
eurjchem-2413	279	25	a	a	DET
eurjchem-2413	279	26	decrease	decrease	NOUN
eurjchem-2413	279	27	in	in	ADP
eurjchem-2413	279	28	the	the	DET
eurjchem-2413	279	29	value	value	NOUN
eurjchem-2413	279	30	of	of	ADP
eurjchem-2413	279	31	these	these	DET
eurjchem-2413	279	32	molecular	molecular	ADJ
eurjchem-2413	279	33	descriptors	descriptor	NOUN
eurjchem-2413	279	34	.	.	PUNCT
eurjchem-2413	280	1	the	the	DET
eurjchem-2413	280	2	first	first	ADJ
eurjchem-2413	280	3	descriptor	descriptor	NOUN
eurjchem-2413	280	4	consists	consist	VERB
eurjchem-2413	280	5	of	of	ADP
eurjchem-2413	280	6	the	the	DET
eurjchem-2413	280	7	two	two	NUM
eurjchem-2413	280	8	-	-	PUNCT
eurjchem-2413	280	9	dimensional	dimensional	ADJ
eurjchem-2413	280	10	descriptor	descriptor	NOUN
eurjchem-2413	280	11	minhbint4	minhbint4	NOUN
eurjchem-2413	281	1	[	[	X
eurjchem-2413	281	2	37	37	NUM
eurjchem-2413	281	3	]	]	PUNCT
eurjchem-2413	281	4	,	,	PUNCT
eurjchem-2413	281	5	which	which	PRON
eurjchem-2413	281	6	is	be	AUX
eurjchem-2413	281	7	an	an	DET
eurjchem-2413	281	8	atom	atom	NOUN
eurjchem-2413	281	9	-	-	PUNCT
eurjchem-2413	281	10	type	type	NOUN
eurjchem-2413	281	11	electrotopological	electrotopological	ADJ
eurjchem-2413	281	12	state	state	NOUN
eurjchem-2413	281	13	that	that	PRON
eurjchem-2413	281	14	mainly	mainly	ADV
eurjchem-2413	281	15	encodes	encode	VERB
eurjchem-2413	281	16	the	the	DET
eurjchem-2413	281	17	minimum	minimum	ADJ
eurjchem-2413	281	18	e	e	ADJ
eurjchem-2413	281	19	-	-	NOUN
eurjchem-2413	281	20	state	state	ADJ
eurjchem-2413	281	21	descriptor	descriptor	NOUN
eurjchem-2413	281	22	of	of	ADP
eurjchem-2413	281	23	strength	strength	NOUN
eurjchem-2413	281	24	for	for	ADP
eurjchem-2413	281	25	potential	potential	ADJ
eurjchem-2413	281	26	hydrogen	hydrogen	NOUN
eurjchem-2413	281	27	bonds	bond	NOUN
eurjchem-2413	281	28	of	of	ADP
eurjchem-2413	281	29	path	path	NOUN
eurjchem-2413	281	30	length	length	NOUN
eurjchem-2413	281	31	4	4	NUM
eurjchem-2413	281	32	in	in	ADP
eurjchem-2413	281	33	the	the	DET
eurjchem-2413	281	34	molecule	molecule	NOUN
eurjchem-2413	281	35	.	.	PUNCT
eurjchem-2413	282	1	however	however	ADV
eurjchem-2413	282	2	,	,	PUNCT
eurjchem-2413	282	3	the	the	DET
eurjchem-2413	282	4	second	second	ADJ
eurjchem-2413	282	5	descriptor	descriptor	NOUN
eurjchem-2413	282	6	wlambdal.unity	wlambdal.unity	NOUN
eurjchem-2413	282	7	is	be	AUX
eurjchem-2413	282	8	a	a	DET
eurjchem-2413	282	9	three	three	NUM
eurjchem-2413	282	10	-	-	PUNCT
eurjchem-2413	282	11	dimensional	dimensional	ADJ
eurjchem-2413	282	12	weighted	weight	VERB
eurjchem-2413	282	13	holistic	holistic	ADJ
eurjchem-2413	282	14	invariant	invariant	ADJ
eurjchem-2413	282	15	molecular	molecular	ADJ
eurjchem-2413	282	16	(	(	PUNCT
eurjchem-2413	282	17	whim	whim	PROPN
eurjchem-2413	282	18	)	)	PUNCT
eurjchem-2413	282	19	that	that	SCONJ
eurjchem-2413	282	20	encodes	encode	VERB
eurjchem-2413	282	21	the	the	DET
eurjchem-2413	282	22	atomic	atomic	ADJ
eurjchem-2413	282	23	environment	environment	NOUN
eurjchem-2413	282	24	,	,	PUNCT
eurjchem-2413	282	25	weighted	weight	VERB
eurjchem-2413	282	26	by	by	ADP
eurjchem-2413	282	27	unit	unit	NOUN
eurjchem-2413	282	28	weights	weight	NOUN
eurjchem-2413	282	29	.	.	PUNCT
eurjchem-2413	283	1	additionally	additionally	ADV
eurjchem-2413	283	2	,	,	PUNCT
eurjchem-2413	283	3	molecular	molecular	ADJ
eurjchem-2413	283	4	docking	docking	NOUN
eurjchem-2413	283	5	studies	study	NOUN
eurjchem-2413	283	6	were	be	AUX
eurjchem-2413	283	7	performed	perform	VERB
eurjchem-2413	283	8	with	with	ADP
eurjchem-2413	283	9	these	these	DET
eurjchem-2413	283	10	51	51	NUM
eurjchem-2413	283	11	inhibitors	inhibitor	NOUN
eurjchem-2413	283	12	to	to	PART
eurjchem-2413	283	13	validate	validate	VERB
eurjchem-2413	283	14	the	the	DET
eurjchem-2413	283	15	virtual	virtual	ADJ
eurjchem-2413	283	16	screening	screening	NOUN
eurjchem-2413	283	17	structure	structure	NOUN
eurjchem-2413	283	18	-	-	PUNCT
eurjchem-2413	283	19	activity	activity	NOUN
eurjchem-2413	283	20	relationship	relationship	NOUN
eurjchem-2413	283	21	.	.	PUNCT
eurjchem-2413	284	1	here	here	ADV
eurjchem-2413	284	2	,	,	PUNCT
eurjchem-2413	284	3	the	the	DET
eurjchem-2413	284	4	high	high	ADJ
eurjchem-2413	284	5	values	value	NOUN
eurjchem-2413	284	6	of	of	ADP
eurjchem-2413	284	7	the	the	DET
eurjchem-2413	284	8	biological	biological	ADJ
eurjchem-2413	284	9	property	property	NOUN
eurjchem-2413	284	10	(	(	PUNCT
eurjchem-2413	284	11	pic50	pic50	NOUN
eurjchem-2413	284	12	)	)	PUNCT
eurjchem-2413	284	13	would	would	AUX
eurjchem-2413	284	14	correspond	correspond	VERB
eurjchem-2413	284	15	to	to	ADP
eurjchem-2413	284	16	a	a	DET
eurjchem-2413	284	17	decrease	decrease	NOUN
eurjchem-2413	284	18	in	in	ADP
eurjchem-2413	284	19	the	the	DET
eurjchem-2413	284	20	values	value	NOUN
eurjchem-2413	284	21	of	of	ADP
eurjchem-2413	284	22	the	the	DET
eurjchem-2413	284	23	variables	variable	NOUN
eurjchem-2413	284	24	that	that	PRON
eurjchem-2413	284	25	negatively	negatively	ADV
eurjchem-2413	284	26	contribute	contribute	VERB
eurjchem-2413	284	27	to	to	ADP
eurjchem-2413	284	28	the	the	DET
eurjchem-2413	284	29	model	model	NOUN
eurjchem-2413	284	30	,	,	PUNCT
eurjchem-2413	284	31	which	which	PRON
eurjchem-2413	284	32	are	be	AUX
eurjchem-2413	284	33	minhbint4	minhbint4	PROPN
eurjchem-2413	284	34	and	and	CCONJ
eurjchem-2413	284	35	wlambdal.unity	wlambdal.unity	NOUN
eurjchem-2413	284	36	.	.	PUNCT
eurjchem-2413	285	1	from	from	ADP
eurjchem-2413	285	2	the	the	DET
eurjchem-2413	285	3	original	original	ADJ
eurjchem-2413	285	4	dataset	dataset	NOUN
eurjchem-2413	285	5	,	,	PUNCT
eurjchem-2413	285	6	few	few	ADJ
eurjchem-2413	285	7	molecules	molecule	NOUN
eurjchem-2413	285	8	were	be	AUX
eurjchem-2413	285	9	found	find	VERB
eurjchem-2413	285	10	to	to	PART
eurjchem-2413	285	11	have	have	AUX
eurjchem-2413	285	12	better	well	ADV
eurjchem-2413	285	13	predicted	predict	VERB
eurjchem-2413	285	14	pic50	pic50	ADJ
eurjchem-2413	285	15	values	value	NOUN
eurjchem-2413	285	16	(	(	PUNCT
eurjchem-2413	285	17	>	>	X
eurjchem-2413	285	18	10	10	NUM
eurjchem-2413	285	19	nm	nm	NOUN
eurjchem-2413	285	20	)	)	PUNCT
eurjchem-2413	285	21	.	.	PUNCT
eurjchem-2413	286	1	a	a	PRON
eurjchem-2413	286	2	representative	representative	ADJ
eurjchem-2413	286	3	molecule	molecule	NOUN
eurjchem-2413	286	4	(	(	PUNCT
eurjchem-2413	286	5	h53	h53	PROPN
eurjchem-2413	286	6	)	)	PUNCT
eurjchem-2413	286	7	from	from	ADP
eurjchem-2413	286	8	the	the	DET
eurjchem-2413	286	9	database	database	NOUN
eurjchem-2413	286	10	has	have	VERB
eurjchem-2413	286	11	the	the	DET
eurjchem-2413	286	12	highest	high	ADJ
eurjchem-2413	286	13	negative	negative	ADJ
eurjchem-2413	286	14	binding	bind	VERB
eurjchem-2413	286	15	energy	energy	NOUN
eurjchem-2413	286	16	of	of	ADP
eurjchem-2413	286	17	−8.8	−8.8	PROPN
eurjchem-2413	286	18	kcal	kcal	PROPN
eurjchem-2413	286	19	/	/	SYM
eurjchem-2413	286	20	mol	mol	NOUN
eurjchem-2413	286	21	with	with	ADP
eurjchem-2413	286	22	a	a	DET
eurjchem-2413	286	23	considerable	considerable	ADJ
eurjchem-2413	286	24	predicted	predict	VERB
eurjchem-2413	286	25	pic50	pic50	NOUN
eurjchem-2413	286	26	(	(	PUNCT
eurjchem-2413	286	27	>	>	PROPN
eurjchem-2413	286	28	10	10	NUM
eurjchem-2413	286	29	nm	nm	NOUN
eurjchem-2413	286	30	)	)	PUNCT
eurjchem-2413	286	31	.	.	PUNCT
eurjchem-2413	287	1	therefore	therefore	ADV
eurjchem-2413	287	2	,	,	PUNCT
eurjchem-2413	287	3	new	new	ADJ
eurjchem-2413	287	4	molecules	molecule	NOUN
eurjchem-2413	287	5	with	with	ADP
eurjchem-2413	287	6	an	an	DET
eurjchem-2413	287	7	extremely	extremely	ADV
eurjchem-2413	287	8	predicted	predict	VERB
eurjchem-2413	287	9	pic50	pic50	NOUN
eurjchem-2413	287	10	(	(	PUNCT
eurjchem-2413	287	11	>	>	X
eurjchem-2413	287	12	10	10	NUM
eurjchem-2413	287	13	nm	nm	NOUN
eurjchem-2413	287	14	)	)	PUNCT
eurjchem-2413	287	15	were	be	AUX
eurjchem-2413	287	16	designed	design	VERB
eurjchem-2413	287	17	by	by	ADP
eurjchem-2413	287	18	various	various	ADJ
eurjchem-2413	287	19	substitutions	substitution	NOUN
eurjchem-2413	287	20	at	at	ADP
eurjchem-2413	287	21	the	the	DET
eurjchem-2413	287	22	h53	h53	PROPN
eurjchem-2413	287	23	molecule	molecule	NOUN
eurjchem-2413	287	24	,	,	PUNCT
eurjchem-2413	287	25	followed	follow	VERB
eurjchem-2413	287	26	by	by	ADP
eurjchem-2413	287	27	a	a	DET
eurjchem-2413	287	28	better	well	ADV
eurjchem-2413	287	29	binding	bind	VERB
eurjchem-2413	287	30	affinity	affinity	NOUN
eurjchem-2413	287	31	(	(	PUNCT
eurjchem-2413	287	32	table	table	NOUN
eurjchem-2413	287	33	s3	s3	PROPN
eurjchem-2413	287	34	)	)	PUNCT
eurjchem-2413	287	35	.	.	PUNCT
eurjchem-2413	288	1	240	240	NUM
eurjchem-2413	288	2	sarkar	sarkar	PROPN
eurjchem-2413	288	3	et	et	PROPN
eurjchem-2413	288	4	al	al	PROPN
eurjchem-2413	288	5	.	.	PUNCT
eurjchem-2413	288	6	/	/	SYM
eurjchem-2413	288	7	european	european	PROPN
eurjchem-2413	288	8	journal	journal	PROPN
eurjchem-2413	288	9	of	of	ADP
eurjchem-2413	288	10	chemistry	chemistry	NOUN
eurjchem-2413	288	11	14	14	NUM
eurjchem-2413	288	12	(	(	PUNCT
eurjchem-2413	288	13	2	2	NUM
eurjchem-2413	288	14	)	)	PUNCT
eurjchem-2413	288	15	(	(	PUNCT
eurjchem-2413	288	16	2023	2023	NUM
eurjchem-2413	288	17	)	)	PUNCT
eurjchem-2413	288	18	231	231	NUM
eurjchem-2413	288	19	-	-	SYM
eurjchem-2413	288	20	245	245	NUM
eurjchem-2413	288	21	2023	2023	NUM
eurjchem-2413	288	22	–	–	PUNCT
eurjchem-2413	288	23	european	european	ADJ
eurjchem-2413	288	24	journal	journal	NOUN
eurjchem-2413	288	25	of	of	ADP
eurjchem-2413	288	26	chemistry	chemistry	NOUN
eurjchem-2413	288	27	–	–	PUNCT
eurjchem-2413	288	28	cc	cc	NOUN
eurjchem-2413	288	29	by	by	ADP
eurjchem-2413	288	30	nc	nc	PROPN
eurjchem-2413	288	31	–	–	PUNCT
eurjchem-2413	288	32	doi	doi	NOUN
eurjchem-2413	288	33	:	:	PUNCT
eurjchem-2413	288	34	10.5155	10.5155	NUM
eurjchem-2413	288	35	/	/	SYM
eurjchem-2413	288	36	eurjchem.14.2.231	eurjchem.14.2.231	NOUN
eurjchem-2413	288	37	-	-	SYM
eurjchem-2413	288	38	245.2413	245.2413	NUM
eurjchem-2413	288	39	(	(	PUNCT
eurjchem-2413	288	40	a	a	NOUN
eurjchem-2413	288	41	)	)	PUNCT
eurjchem-2413	288	42	(	(	PUNCT
eurjchem-2413	288	43	b	b	X
eurjchem-2413	288	44	)	)	PUNCT
eurjchem-2413	288	45	(	(	PUNCT
eurjchem-2413	288	46	c	c	X
eurjchem-2413	288	47	)	)	PUNCT
eurjchem-2413	288	48	figure	figure	NOUN
eurjchem-2413	288	49	7	7	NUM
eurjchem-2413	288	50	.	.	PUNCT
eurjchem-2413	288	51	three	three	NUM
eurjchem-2413	288	52	-	-	PUNCT
eurjchem-2413	288	53	dimensional	dimensional	ADJ
eurjchem-2413	288	54	and	and	CCONJ
eurjchem-2413	288	55	two	two	NUM
eurjchem-2413	288	56	-	-	PUNCT
eurjchem-2413	288	57	dimensional	dimensional	ADJ
eurjchem-2413	288	58	molecular	molecular	ADJ
eurjchem-2413	288	59	docking	docking	NOUN
eurjchem-2413	288	60	interactions	interaction	NOUN
eurjchem-2413	288	61	of	of	ADP
eurjchem-2413	288	62	three	three	NUM
eurjchem-2413	288	63	designed	design	VERB
eurjchem-2413	288	64	compounds	compound	NOUN
eurjchem-2413	288	65	(	(	PUNCT
eurjchem-2413	288	66	a	a	X
eurjchem-2413	288	67	)	)	PUNCT
eurjchem-2413	288	68	h53y	h53y	PROPN
eurjchem-2413	288	69	,	,	PUNCT
eurjchem-2413	288	70	(	(	PUNCT
eurjchem-2413	288	71	b	b	X
eurjchem-2413	288	72	)	)	PUNCT
eurjchem-2413	288	73	h53av	h53av	NOUN
eurjchem-2413	288	74	,	,	PUNCT
eurjchem-2413	288	75	and	and	CCONJ
eurjchem-2413	288	76	(	(	PUNCT
eurjchem-2413	288	77	c	c	X
eurjchem-2413	288	78	)	)	PUNCT
eurjchem-2413	288	79	h53bb	h53bb	NOUN
eurjchem-2413	288	80	with	with	ADP
eurjchem-2413	288	81	the	the	DET
eurjchem-2413	288	82	target	target	NOUN
eurjchem-2413	288	83	receptor	receptor	NOUN
eurjchem-2413	288	84	of	of	ADP
eurjchem-2413	288	85	human	human	ADJ
eurjchem-2413	288	86	ezh2	ezh2	NOUN
eurjchem-2413	288	87	(	(	PUNCT
eurjchem-2413	288	88	pdb	pdb	PROPN
eurjchem-2413	288	89	i	i	PROPN
eurjchem-2413	288	90	d	d	PROPN
eurjchem-2413	288	91	:	:	PUNCT
eurjchem-2413	288	92	4mi0	4mi0	NUM
eurjchem-2413	288	93	)	)	PUNCT
eurjchem-2413	288	94	.	.	PUNCT
eurjchem-2413	289	1	3.3	3.3	NUM
eurjchem-2413	289	2	.	.	PUNCT
eurjchem-2413	290	1	molecular	molecular	ADJ
eurjchem-2413	290	2	docking	docking	NOUN
eurjchem-2413	290	3	studies	study	NOUN
eurjchem-2413	290	4	the	the	DET
eurjchem-2413	290	5	molecular	molecular	ADJ
eurjchem-2413	290	6	docking	docking	NOUN
eurjchem-2413	290	7	was	be	AUX
eurjchem-2413	290	8	performed	perform	VERB
eurjchem-2413	290	9	in	in	ADP
eurjchem-2413	290	10	order	order	NOUN
eurjchem-2413	290	11	to	to	PART
eurjchem-2413	290	12	study	study	VERB
eurjchem-2413	290	13	possible	possible	ADJ
eurjchem-2413	290	14	interactions	interaction	NOUN
eurjchem-2413	290	15	between	between	ADP
eurjchem-2413	290	16	the	the	DET
eurjchem-2413	290	17	receptor	receptor	NOUN
eurjchem-2413	290	18	and	and	CCONJ
eurjchem-2413	290	19	the	the	DET
eurjchem-2413	290	20	ligand	ligand	ADJ
eurjchem-2413	290	21	molecules	molecule	NOUN
eurjchem-2413	290	22	[	[	X
eurjchem-2413	290	23	38	38	NUM
eurjchem-2413	290	24	]	]	PUNCT
eurjchem-2413	290	25	.	.	PUNCT
eurjchem-2413	291	1	in	in	ADP
eurjchem-2413	291	2	the	the	DET
eurjchem-2413	291	3	present	present	ADJ
eurjchem-2413	291	4	manuscript	manuscript	NOUN
eurjchem-2413	291	5	,	,	PUNCT
eurjchem-2413	291	6	we	we	PRON
eurjchem-2413	291	7	attempt	attempt	VERB
eurjchem-2413	291	8	to	to	PART
eurjchem-2413	291	9	study	study	VERB
eurjchem-2413	291	10	the	the	DET
eurjchem-2413	291	11	interactions	interaction	NOUN
eurjchem-2413	291	12	of	of	ADP
eurjchem-2413	291	13	new	new	ADJ
eurjchem-2413	291	14	benzofuran	benzofuran	NOUN
eurjchem-2413	291	15	and	and	CCONJ
eurjchem-2413	291	16	indole	indole	ADJ
eurjchem-2413	291	17	hybrids	hybrid	NOUN
eurjchem-2413	291	18	with	with	ADP
eurjchem-2413	291	19	ezh2	ezh2	NOUN
eurjchem-2413	291	20	.	.	PUNCT
eurjchem-2413	292	1	in	in	ADP
eurjchem-2413	292	2	order	order	NOUN
eurjchem-2413	292	3	to	to	PART
eurjchem-2413	292	4	study	study	VERB
eurjchem-2413	292	5	the	the	DET
eurjchem-2413	292	6	binding	bind	VERB
eurjchem-2413	292	7	efficacy	efficacy	NOUN
eurjchem-2413	292	8	of	of	ADP
eurjchem-2413	292	9	all	all	DET
eurjchem-2413	292	10	the	the	DET
eurjchem-2413	292	11	designed	design	VERB
eurjchem-2413	292	12	compounds	compound	NOUN
eurjchem-2413	292	13	,	,	PUNCT
eurjchem-2413	292	14	molecular	molecular	ADJ
eurjchem-2413	292	15	docking	docking	NOUN
eurjchem-2413	292	16	studies	study	NOUN
eurjchem-2413	292	17	were	be	AUX
eurjchem-2413	292	18	performed	perform	VERB
eurjchem-2413	292	19	in	in	ADP
eurjchem-2413	292	20	the	the	DET
eurjchem-2413	292	21	binding	bind	VERB
eurjchem-2413	292	22	pockets	pocket	NOUN
eurjchem-2413	292	23	of	of	ADP
eurjchem-2413	292	24	human	human	ADJ
eurjchem-2413	292	25	ezh2	ezh2	NOUN
eurjchem-2413	293	1	[	[	X
eurjchem-2413	293	2	pdb	pdb	X
eurjchem-2413	293	3	i	i	NOUN
eurjchem-2413	293	4	d	d	PROPN
eurjchem-2413	293	5	:	:	PUNCT
eurjchem-2413	293	6	4mi0	4mi0	NOUN
eurjchem-2413	293	7	]	]	PUNCT
eurjchem-2413	293	8	.	.	PUNCT
eurjchem-2413	294	1	compound	compound	NOUN
eurjchem-2413	294	2	h53	h53	PROPN
eurjchem-2413	294	3	from	from	ADP
eurjchem-2413	294	4	the	the	DET
eurjchem-2413	294	5	data	datum	NOUN
eurjchem-2413	294	6	set	set	VERB
eurjchem-2413	294	7	is	be	AUX
eurjchem-2413	294	8	taken	take	VERB
eurjchem-2413	294	9	as	as	ADP
eurjchem-2413	294	10	a	a	DET
eurjchem-2413	294	11	reference	reference	NOUN
eurjchem-2413	294	12	standard	standard	NOUN
eurjchem-2413	294	13	due	due	ADP
eurjchem-2413	294	14	to	to	ADP
eurjchem-2413	294	15	its	its	PRON
eurjchem-2413	294	16	highest	high	ADJ
eurjchem-2413	294	17	binding	bind	VERB
eurjchem-2413	294	18	energy	energy	NOUN
eurjchem-2413	294	19	(	(	PUNCT
eurjchem-2413	294	20	−8.8	−8.8	NOUN
eurjchem-2413	294	21	kcal	kcal	PROPN
eurjchem-2413	294	22	/	/	SYM
eurjchem-2413	294	23	mol	mol	NOUN
eurjchem-2413	294	24	)	)	PUNCT
eurjchem-2413	294	25	.	.	PUNCT
eurjchem-2413	295	1	on	on	ADP
eurjchem-2413	295	2	the	the	DET
eurjchem-2413	295	3	other	other	ADJ
eurjchem-2413	295	4	hand	hand	NOUN
eurjchem-2413	295	5	,	,	PUNCT
eurjchem-2413	295	6	all	all	DET
eurjchem-2413	295	7	the	the	DET
eurjchem-2413	295	8	designed	design	VERB
eurjchem-2413	295	9	compounds	compound	NOUN
eurjchem-2413	295	10	with	with	ADP
eurjchem-2413	295	11	considerable	considerable	ADJ
eurjchem-2413	295	12	biological	biological	ADJ
eurjchem-2413	295	13	activity	activity	NOUN
eurjchem-2413	295	14	(	(	PUNCT
eurjchem-2413	295	15	pic50	pic50	NOUN
eurjchem-2413	295	16	)	)	PUNCT
eurjchem-2413	295	17	exhibited	exhibit	VERB
eurjchem-2413	295	18	better	well	ADJ
eurjchem-2413	295	19	binding	binding	ADJ
eurjchem-2413	295	20	scores	score	NOUN
eurjchem-2413	295	21	,	,	PUNCT
eurjchem-2413	295	22	ranging	range	VERB
eurjchem-2413	295	23	from	from	ADP
eurjchem-2413	295	24	−6.9	−6.9	PROPN
eurjchem-2413	295	25	to	to	ADP
eurjchem-2413	295	26	−9.3	−9.3	PROPN
eurjchem-2413	295	27	kcal	kcal	PROPN
eurjchem-2413	295	28	/	/	SYM
eurjchem-2413	295	29	mol	mol	PROPN
eurjchem-2413	295	30	.	.	PUNCT
eurjchem-2413	296	1	the	the	DET
eurjchem-2413	296	2	binding	bind	VERB
eurjchem-2413	296	3	energy	energy	NOUN
eurjchem-2413	296	4	of	of	ADP
eurjchem-2413	296	5	the	the	DET
eurjchem-2413	296	6	two	two	NUM
eurjchem-2413	296	7	designed	design	VERB
eurjchem-2413	296	8	compounds	compound	NOUN
eurjchem-2413	296	9	(	(	PUNCT
eurjchem-2413	296	10	h53p	h53p	VERB
eurjchem-2413	296	11	and	and	CCONJ
eurjchem-2413	296	12	h53ck	h53ck	NOUN
eurjchem-2413	296	13	)	)	PUNCT
eurjchem-2413	296	14	has	have	AUX
eurjchem-2413	296	15	shown	show	VERB
eurjchem-2413	296	16	the	the	DET
eurjchem-2413	296	17	same	same	ADJ
eurjchem-2413	296	18	binding	bind	VERB
eurjchem-2413	296	19	energy	energy	NOUN
eurjchem-2413	296	20	as	as	ADP
eurjchem-2413	296	21	that	that	PRON
eurjchem-2413	296	22	of	of	ADP
eurjchem-2413	296	23	the	the	DET
eurjchem-2413	296	24	target	target	NOUN
eurjchem-2413	296	25	.	.	PUNCT
eurjchem-2413	297	1	only	only	ADV
eurjchem-2413	297	2	three	three	NUM
eurjchem-2413	297	3	molecules	molecule	NOUN
eurjchem-2413	297	4	,	,	PUNCT
eurjchem-2413	297	5	such	such	ADJ
eurjchem-2413	297	6	as	as	ADP
eurjchem-2413	297	7	h53y	h53y	PROPN
eurjchem-2413	297	8	,	,	PUNCT
eurjchem-2413	297	9	h53av	h53av	PROPN
eurjchem-2413	297	10	,	,	PUNCT
eurjchem-2413	297	11	and	and	CCONJ
eurjchem-2413	297	12	h53bb	h53bb	NOUN
eurjchem-2413	297	13	,	,	PUNCT
eurjchem-2413	297	14	emerged	emerge	VERB
eurjchem-2413	297	15	as	as	ADP
eurjchem-2413	297	16	the	the	DET
eurjchem-2413	297	17	best	good	ADJ
eurjchem-2413	297	18	derivatives	derivative	NOUN
eurjchem-2413	297	19	because	because	SCONJ
eurjchem-2413	297	20	of	of	ADP
eurjchem-2413	297	21	their	their	PRON
eurjchem-2413	297	22	higher	high	ADJ
eurjchem-2413	297	23	binding	bind	VERB
eurjchem-2413	297	24	energies	energy	NOUN
eurjchem-2413	297	25	compared	compare	VERB
eurjchem-2413	297	26	to	to	ADP
eurjchem-2413	297	27	reference	reference	NOUN
eurjchem-2413	297	28	.	.	PUNCT
eurjchem-2413	298	1	docking	dock	VERB
eurjchem-2413	298	2	interactions	interaction	NOUN
eurjchem-2413	298	3	of	of	ADP
eurjchem-2413	298	4	the	the	DET
eurjchem-2413	298	5	best	well	ADV
eurjchem-2413	298	6	active	active	ADJ
eurjchem-2413	298	7	compounds	compound	NOUN
eurjchem-2413	298	8	are	be	AUX
eurjchem-2413	298	9	shown	show	VERB
eurjchem-2413	298	10	in	in	ADP
eurjchem-2413	298	11	table	table	NOUN
eurjchem-2413	298	12	s4	s4	NOUN
eurjchem-2413	298	13	,	,	PUNCT
eurjchem-2413	298	14	while	while	SCONJ
eurjchem-2413	298	15	figure	figure	NOUN
eurjchem-2413	298	16	7	7	NUM
eurjchem-2413	298	17	represents	represent	VERB
eurjchem-2413	298	18	the	the	DET
eurjchem-2413	298	19	binding	bind	VERB
eurjchem-2413	298	20	interactions	interaction	NOUN
eurjchem-2413	298	21	of	of	ADP
eurjchem-2413	298	22	the	the	DET
eurjchem-2413	298	23	best	well	ADV
eurjchem-2413	298	24	-	-	PUNCT
eurjchem-2413	298	25	designed	design	VERB
eurjchem-2413	298	26	compounds	compound	NOUN
eurjchem-2413	298	27	on	on	ADP
eurjchem-2413	298	28	the	the	DET
eurjchem-2413	298	29	human	human	ADJ
eurjchem-2413	298	30	ezh2	ezh2	NOUN
eurjchem-2413	298	31	protein	protein	NOUN
eurjchem-2413	298	32	.	.	PUNCT
eurjchem-2413	299	1	among	among	ADP
eurjchem-2413	299	2	them	they	PRON
eurjchem-2413	299	3	,	,	PUNCT
eurjchem-2413	299	4	h53y	h53y	PROPN
eurjchem-2413	299	5	has	have	AUX
eurjchem-2413	299	6	shown	show	VERB
eurjchem-2413	299	7	the	the	DET
eurjchem-2413	299	8	highest	high	ADJ
eurjchem-2413	299	9	binding	bind	VERB
eurjchem-2413	299	10	energy	energy	NOUN
eurjchem-2413	299	11	of	of	ADP
eurjchem-2413	299	12	−9.2	−9.2	PROPN
eurjchem-2413	299	13	kcal	kcal	PROPN
eurjchem-2413	299	14	/	/	SYM
eurjchem-2413	299	15	mol	mol	PROPN
eurjchem-2413	299	16	,	,	PUNCT
eurjchem-2413	299	17	having	have	VERB
eurjchem-2413	299	18	two	two	NUM
eurjchem-2413	299	19	hydrogen	hydrogen	NOUN
eurjchem-2413	299	20	bonds	bond	NOUN
eurjchem-2413	299	21	with	with	ADP
eurjchem-2413	299	22	the	the	DET
eurjchem-2413	299	23	residues	residue	NOUN
eurjchem-2413	299	24	asp676	asp676	PROPN
eurjchem-2413	299	25	and	and	CCONJ
eurjchem-2413	299	26	leu666	leu666	NOUN
eurjchem-2413	299	27	of	of	ADP
eurjchem-2413	299	28	the	the	DET
eurjchem-2413	299	29	receptor	receptor	NOUN
eurjchem-2413	299	30	.	.	PUNCT
eurjchem-2413	300	1	sarkar	sarkar	PROPN
eurjchem-2413	300	2	et	et	PROPN
eurjchem-2413	300	3	al	al	PROPN
eurjchem-2413	300	4	.	.	PUNCT
eurjchem-2413	300	5	/	/	SYM
eurjchem-2413	300	6	european	european	PROPN
eurjchem-2413	300	7	journal	journal	PROPN
eurjchem-2413	300	8	of	of	ADP
eurjchem-2413	300	9	chemistry	chemistry	NOUN
eurjchem-2413	300	10	14	14	NUM
eurjchem-2413	300	11	(	(	PUNCT
eurjchem-2413	300	12	2	2	NUM
eurjchem-2413	300	13	)	)	PUNCT
eurjchem-2413	300	14	(	(	PUNCT
eurjchem-2413	300	15	2023	2023	NUM
eurjchem-2413	300	16	)	)	PUNCT
eurjchem-2413	300	17	231	231	NUM
eurjchem-2413	300	18	-	-	SYM
eurjchem-2413	300	19	245	245	NUM
eurjchem-2413	300	20	241	241	NUM
eurjchem-2413	300	21	2023	2023	NUM
eurjchem-2413	300	22	–	–	PUNCT
eurjchem-2413	300	23	european	european	ADJ
eurjchem-2413	300	24	journal	journal	NOUN
eurjchem-2413	300	25	of	of	ADP
eurjchem-2413	300	26	chemistry	chemistry	NOUN
eurjchem-2413	300	27	–	–	PUNCT
eurjchem-2413	300	28	cc	cc	NOUN
eurjchem-2413	300	29	by	by	ADP
eurjchem-2413	300	30	nc	nc	PROPN
eurjchem-2413	300	31	–	–	PUNCT
eurjchem-2413	300	32	doi	doi	NOUN
eurjchem-2413	300	33	:	:	PUNCT
eurjchem-2413	300	34	10.5155	10.5155	NUM
eurjchem-2413	300	35	/	/	SYM
eurjchem-2413	300	36	eurjchem.14.2.231	eurjchem.14.2.231	NOUN
eurjchem-2413	300	37	-	-	SYM
eurjchem-2413	300	38	245.2413	245.2413	NUM
eurjchem-2413	300	39	figure	figure	NOUN
eurjchem-2413	300	40	8	8	NUM
eurjchem-2413	300	41	.	.	PUNCT
eurjchem-2413	300	42	rmsd	rmsd	NOUN
eurjchem-2413	300	43	of	of	ADP
eurjchem-2413	300	44	protein	protein	NOUN
eurjchem-2413	300	45	-	-	PUNCT
eurjchem-2413	300	46	ligand	ligand	NOUN
eurjchem-2413	300	47	complex	complex	NOUN
eurjchem-2413	300	48	during	during	ADP
eurjchem-2413	300	49	100	100	NUM
eurjchem-2413	300	50	ns	ns	NUM
eurjchem-2413	300	51	md	md	PROPN
eurjchem-2413	300	52	simulation	simulation	NOUN
eurjchem-2413	300	53	.	.	PUNCT
eurjchem-2413	301	1	(	(	PUNCT
eurjchem-2413	301	2	a	a	X
eurjchem-2413	301	3	)	)	PUNCT
eurjchem-2413	301	4	(	(	PUNCT
eurjchem-2413	301	5	b	b	X
eurjchem-2413	301	6	)	)	PUNCT
eurjchem-2413	301	7	(	(	PUNCT
eurjchem-2413	301	8	c	c	X
eurjchem-2413	301	9	)	)	PUNCT
eurjchem-2413	301	10	(	(	PUNCT
eurjchem-2413	301	11	d	d	X
eurjchem-2413	301	12	)	)	PUNCT
eurjchem-2413	301	13	figure	figure	NOUN
eurjchem-2413	301	14	9	9	NUM
eurjchem-2413	301	15	.	.	PUNCT
eurjchem-2413	302	1	(	(	PUNCT
eurjchem-2413	302	2	a	a	X
eurjchem-2413	302	3	)	)	PUNCT
eurjchem-2413	302	4	rg	rg	NOUN
eurjchem-2413	302	5	,	,	PUNCT
eurjchem-2413	302	6	(	(	PUNCT
eurjchem-2413	302	7	b	b	X
eurjchem-2413	302	8	)	)	PUNCT
eurjchem-2413	302	9	sasa	sasa	NOUN
eurjchem-2413	302	10	,	,	PUNCT
eurjchem-2413	302	11	(	(	PUNCT
eurjchem-2413	302	12	c	c	NOUN
eurjchem-2413	302	13	)	)	PUNCT
eurjchem-2413	302	14	rmsf	rmsf	NOUN
eurjchem-2413	302	15	,	,	PUNCT
eurjchem-2413	302	16	and	and	CCONJ
eurjchem-2413	302	17	(	(	PUNCT
eurjchem-2413	302	18	d	d	NOUN
eurjchem-2413	302	19	)	)	PUNCT
eurjchem-2413	302	20	h	h	NOUN
eurjchem-2413	302	21	-	-	PUNCT
eurjchem-2413	302	22	bond	bond	NOUN
eurjchem-2413	302	23	plot	plot	NOUN
eurjchem-2413	302	24	of	of	ADP
eurjchem-2413	302	25	protein	protein	NOUN
eurjchem-2413	302	26	-	-	PUNCT
eurjchem-2413	302	27	ligand	ligand	NOUN
eurjchem-2413	302	28	complex	complex	NOUN
eurjchem-2413	302	29	during	during	ADP
eurjchem-2413	302	30	100	100	NUM
eurjchem-2413	302	31	ns	ns	PROPN
eurjchem-2413	302	32	md	md	PROPN
eurjchem-2413	302	33	simulation	simulation	NOUN
eurjchem-2413	302	34	.	.	PUNCT
eurjchem-2413	303	1	the	the	DET
eurjchem-2413	303	2	remaining	remain	VERB
eurjchem-2413	303	3	two	two	NUM
eurjchem-2413	303	4	compounds	compound	NOUN
eurjchem-2413	303	5	(	(	PUNCT
eurjchem-2413	303	6	h53av	h53av	X
eurjchem-2413	303	7	and	and	CCONJ
eurjchem-2413	303	8	h53bb	h53bb	NOUN
eurjchem-2413	303	9	)	)	PUNCT
eurjchem-2413	303	10	have	have	AUX
eurjchem-2413	303	11	also	also	ADV
eurjchem-2413	303	12	shown	show	VERB
eurjchem-2413	303	13	the	the	DET
eurjchem-2413	303	14	same	same	ADJ
eurjchem-2413	303	15	but	but	CCONJ
eurjchem-2413	303	16	higher	high	ADJ
eurjchem-2413	303	17	binding	bind	VERB
eurjchem-2413	303	18	energy	energy	NOUN
eurjchem-2413	303	19	(	(	PUNCT
eurjchem-2413	303	20	−8.9	−8.9	PROPN
eurjchem-2413	303	21	kcal	kcal	PROPN
eurjchem-2413	303	22	/	/	SYM
eurjchem-2413	303	23	mol	mol	NOUN
eurjchem-2413	303	24	)	)	PUNCT
eurjchem-2413	303	25	compared	compare	VERB
eurjchem-2413	303	26	to	to	ADP
eurjchem-2413	303	27	the	the	DET
eurjchem-2413	303	28	reference	reference	NOUN
eurjchem-2413	303	29	.	.	PUNCT
eurjchem-2413	304	1	in	in	ADP
eurjchem-2413	304	2	this	this	DET
eurjchem-2413	304	3	case	case	NOUN
eurjchem-2413	304	4	,	,	PUNCT
eurjchem-2413	304	5	one	one	NUM
eurjchem-2413	304	6	hydrogen	hydrogen	NOUN
eurjchem-2413	304	7	bond	bond	NOUN
eurjchem-2413	304	8	is	be	AUX
eurjchem-2413	304	9	formed	form	VERB
eurjchem-2413	304	10	by	by	ADP
eurjchem-2413	304	11	both	both	DET
eurjchem-2413	304	12	molecules	molecule	NOUN
eurjchem-2413	304	13	.	.	PUNCT
eurjchem-2413	305	1	3.4	3.4	NUM
eurjchem-2413	305	2	.	.	PUNCT
eurjchem-2413	305	3	md	md	PROPN
eurjchem-2413	305	4	simulation	simulation	PROPN
eurjchem-2413	305	5	analysis	analysis	NOUN
eurjchem-2413	305	6	molecular	molecular	ADJ
eurjchem-2413	305	7	docking	docking	NOUN
eurjchem-2413	305	8	is	be	AUX
eurjchem-2413	305	9	unable	unable	ADJ
eurjchem-2413	305	10	to	to	PART
eurjchem-2413	305	11	distinguish	distinguish	VERB
eurjchem-2413	305	12	the	the	DET
eurjchem-2413	305	13	conformational	conformational	ADJ
eurjchem-2413	305	14	changes	change	NOUN
eurjchem-2413	305	15	of	of	ADP
eurjchem-2413	305	16	the	the	DET
eurjchem-2413	305	17	protein	protein	NOUN
eurjchem-2413	305	18	-	-	PUNCT
eurjchem-2413	305	19	ligand	ligand	NOUN
eurjchem-2413	305	20	complex	complex	NOUN
eurjchem-2413	305	21	.	.	PUNCT
eurjchem-2413	306	1	hence	hence	ADV
eurjchem-2413	306	2	,	,	PUNCT
eurjchem-2413	306	3	md	md	PROPN
eurjchem-2413	306	4	simulation	simulation	PROPN
eurjchem-2413	306	5	is	be	AUX
eurjchem-2413	306	6	carried	carry	VERB
eurjchem-2413	306	7	out	out	ADP
eurjchem-2413	306	8	providing	provide	VERB
eurjchem-2413	306	9	depth	depth	NOUN
eurjchem-2413	306	10	and	and	CCONJ
eurjchem-2413	306	11	detail	detail	NOUN
eurjchem-2413	306	12	in	in	ADP
eurjchem-2413	306	13	the	the	DET
eurjchem-2413	306	14	structural	structural	ADJ
eurjchem-2413	306	15	information	information	NOUN
eurjchem-2413	306	16	of	of	ADP
eurjchem-2413	306	17	the	the	DET
eurjchem-2413	306	18	docked	dock	VERB
eurjchem-2413	306	19	protein	protein	NOUN
eurjchem-2413	306	20	-	-	PUNCT
eurjchem-2413	306	21	ligand	ligand	NOUN
eurjchem-2413	306	22	system	system	NOUN
eurjchem-2413	306	23	.	.	PUNCT
eurjchem-2413	307	1	it	it	PRON
eurjchem-2413	307	2	gives	give	VERB
eurjchem-2413	307	3	complete	complete	ADJ
eurjchem-2413	307	4	information	information	NOUN
eurjchem-2413	307	5	about	about	ADP
eurjchem-2413	307	6	the	the	DET
eurjchem-2413	307	7	stability	stability	NOUN
eurjchem-2413	307	8	or	or	CCONJ
eurjchem-2413	307	9	flexibility	flexibility	NOUN
eurjchem-2413	307	10	of	of	ADP
eurjchem-2413	307	11	the	the	DET
eurjchem-2413	307	12	ligand	ligand	ADJ
eurjchem-2413	307	13	molecule	molecule	NOUN
eurjchem-2413	307	14	on	on	ADP
eurjchem-2413	307	15	the	the	DET
eurjchem-2413	307	16	protein	protein	NOUN
eurjchem-2413	307	17	surface	surface	NOUN
eurjchem-2413	308	1	[	[	X
eurjchem-2413	308	2	39	39	NUM
eurjchem-2413	308	3	]	]	PUNCT
eurjchem-2413	308	4	.	.	PUNCT
eurjchem-2413	309	1	here	here	ADV
eurjchem-2413	309	2	,	,	PUNCT
eurjchem-2413	309	3	the	the	DET
eurjchem-2413	309	4	best	well	ADV
eurjchem-2413	309	5	docked	docked	ADJ
eurjchem-2413	309	6	molecule	molecule	NOUN
eurjchem-2413	309	7	(	(	PUNCT
eurjchem-2413	309	8	h53y	h53y	X
eurjchem-2413	309	9	)	)	PUNCT
eurjchem-2413	309	10	was	be	AUX
eurjchem-2413	309	11	subjected	subject	VERB
eurjchem-2413	309	12	to	to	ADP
eurjchem-2413	309	13	md	md	PROPN
eurjchem-2413	309	14	simulation	simulation	NOUN
eurjchem-2413	309	15	for	for	ADP
eurjchem-2413	309	16	a	a	DET
eurjchem-2413	309	17	time	time	NOUN
eurjchem-2413	309	18	period	period	NOUN
eurjchem-2413	309	19	of	of	ADP
eurjchem-2413	309	20	100	100	NUM
eurjchem-2413	309	21	ns	ns	ADJ
eurjchem-2413	309	22	,	,	PUNCT
eurjchem-2413	309	23	and	and	CCONJ
eurjchem-2413	309	24	various	various	ADJ
eurjchem-2413	309	25	md	md	PROPN
eurjchem-2413	309	26	simulation	simulation	PROPN
eurjchem-2413	309	27	analyses	analysis	NOUN
eurjchem-2413	309	28	were	be	AUX
eurjchem-2413	309	29	carried	carry	VERB
eurjchem-2413	309	30	out	out	ADP
eurjchem-2413	309	31	.	.	PUNCT
eurjchem-2413	310	1	the	the	DET
eurjchem-2413	310	2	root	root	NOUN
eurjchem-2413	310	3	mean	mean	VERB
eurjchem-2413	310	4	square	square	ADJ
eurjchem-2413	310	5	deviation	deviation	NOUN
eurjchem-2413	310	6	(	(	PUNCT
eurjchem-2413	310	7	rmsd	rmsd	NOUN
eurjchem-2413	310	8	)	)	PUNCT
eurjchem-2413	310	9	is	be	AUX
eurjchem-2413	310	10	an	an	DET
eurjchem-2413	310	11	important	important	ADJ
eurjchem-2413	310	12	parameter	parameter	NOUN
eurjchem-2413	310	13	that	that	PRON
eurjchem-2413	310	14	gives	give	VERB
eurjchem-2413	310	15	information	information	NOUN
eurjchem-2413	310	16	on	on	ADP
eurjchem-2413	310	17	the	the	DET
eurjchem-2413	310	18	structural	structural	ADJ
eurjchem-2413	310	19	stability	stability	NOUN
eurjchem-2413	310	20	of	of	ADP
eurjchem-2413	310	21	protein	protein	NOUN
eurjchem-2413	310	22	-	-	PUNCT
eurjchem-2413	310	23	ligand	ligand	NOUN
eurjchem-2413	310	24	complexes	complex	NOUN
eurjchem-2413	310	25	[	[	X
eurjchem-2413	310	26	40	40	NUM
eurjchem-2413	310	27	]	]	PUNCT
eurjchem-2413	310	28	.	.	PUNCT
eurjchem-2413	311	1	it	it	PRON
eurjchem-2413	311	2	was	be	AUX
eurjchem-2413	311	3	observed	observe	VERB
eurjchem-2413	311	4	that	that	SCONJ
eurjchem-2413	311	5	the	the	DET
eurjchem-2413	311	6	rmsd	rmsd	NOUN
eurjchem-2413	311	7	for	for	ADP
eurjchem-2413	311	8	h53y	h53y	PRON
eurjchem-2413	311	9	increased	increase	VERB
eurjchem-2413	311	10	by	by	ADP
eurjchem-2413	311	11	up	up	ADP
eurjchem-2413	311	12	to	to	PART
eurjchem-2413	311	13	5	5	NUM
eurjchem-2413	311	14	ns	ns	NUM
eurjchem-2413	311	15	(	(	PUNCT
eurjchem-2413	311	16	figure	figure	NOUN
eurjchem-2413	311	17	8)	8)	NUM
eurjchem-2413	311	18	.	.	PUNCT
eurjchem-2413	312	1	subsequently	subsequently	ADV
eurjchem-2413	312	2	,	,	PUNCT
eurjchem-2413	312	3	the	the	DET
eurjchem-2413	312	4	rmsd	rmsd	NOUN
eurjchem-2413	312	5	of	of	ADP
eurjchem-2413	312	6	the	the	DET
eurjchem-2413	312	7	simulated	simulate	VERB
eurjchem-2413	312	8	complex	complex	NOUN
eurjchem-2413	312	9	was	be	AUX
eurjchem-2413	312	10	stabilised	stabilise	VERB
eurjchem-2413	312	11	and	and	CCONJ
eurjchem-2413	312	12	equilibrated	equilibrate	VERB
eurjchem-2413	312	13	throughout	throughout	ADP
eurjchem-2413	312	14	the	the	DET
eurjchem-2413	312	15	simulation	simulation	NOUN
eurjchem-2413	312	16	time	time	NOUN
eurjchem-2413	312	17	period	period	NOUN
eurjchem-2413	312	18	.	.	PUNCT
eurjchem-2413	313	1	the	the	DET
eurjchem-2413	313	2	average	average	ADJ
eurjchem-2413	313	3	rmsd	rmsd	NOUN
eurjchem-2413	313	4	value	value	NOUN
eurjchem-2413	313	5	for	for	ADP
eurjchem-2413	313	6	h53y	h53y	PROPN
eurjchem-2413	313	7	was	be	AUX
eurjchem-2413	313	8	0.49	0.49	NUM
eurjchem-2413	313	9	nm	nm	NOUN
eurjchem-2413	313	10	.	.	PUNCT
eurjchem-2413	314	1	radius	radius	NOUN
eurjchem-2413	314	2	of	of	ADP
eurjchem-2413	314	3	gyration	gyration	NOUN
eurjchem-2413	314	4	(	(	PUNCT
eurjchem-2413	314	5	rg	rg	NOUN
eurjchem-2413	314	6	)	)	PUNCT
eurjchem-2413	314	7	gives	give	VERB
eurjchem-2413	314	8	information	information	NOUN
eurjchem-2413	314	9	about	about	ADP
eurjchem-2413	314	10	the	the	DET
eurjchem-2413	314	11	compactness	compactness	NOUN
eurjchem-2413	314	12	of	of	ADP
eurjchem-2413	314	13	the	the	DET
eurjchem-2413	314	14	simulated	simulate	VERB
eurjchem-2413	314	15	complex	complex	NOUN
eurjchem-2413	314	16	during	during	ADP
eurjchem-2413	314	17	md	md	PROPN
eurjchem-2413	314	18	simulation	simulation	NOUN
eurjchem-2413	314	19	[	[	X
eurjchem-2413	314	20	40	40	NUM
eurjchem-2413	314	21	]	]	PUNCT
eurjchem-2413	314	22	.	.	PUNCT
eurjchem-2413	315	1	here	here	ADV
eurjchem-2413	315	2	,	,	PUNCT
eurjchem-2413	315	3	the	the	DET
eurjchem-2413	315	4	rg	rg	PROPN
eurjchem-2413	315	5	of	of	ADP
eurjchem-2413	315	6	the	the	DET
eurjchem-2413	315	7	protein	protein	NOUN
eurjchem-2413	315	8	for	for	ADP
eurjchem-2413	315	9	the	the	DET
eurjchem-2413	315	10	h53y	h53y	NOUN
eurjchem-2413	315	11	-	-	PUNCT
eurjchem-2413	315	12	complex	complex	NOUN
eurjchem-2413	315	13	was	be	AUX
eurjchem-2413	315	14	calculated	calculate	VERB
eurjchem-2413	315	15	during	during	ADP
eurjchem-2413	315	16	the	the	DET
eurjchem-2413	315	17	simulation	simulation	NOUN
eurjchem-2413	315	18	,	,	PUNCT
eurjchem-2413	315	19	as	as	SCONJ
eurjchem-2413	315	20	shown	show	VERB
eurjchem-2413	315	21	in	in	ADP
eurjchem-2413	315	22	figure	figure	NOUN
eurjchem-2413	315	23	9a	9a	NOUN
eurjchem-2413	315	24	.	.	PUNCT
eurjchem-2413	316	1	the	the	DET
eurjchem-2413	316	2	average	average	ADJ
eurjchem-2413	316	3	rg	rg	NOUN
eurjchem-2413	316	4	of	of	ADP
eurjchem-2413	316	5	the	the	DET
eurjchem-2413	316	6	protein	protein	NOUN
eurjchem-2413	316	7	in	in	ADP
eurjchem-2413	316	8	the	the	DET
eurjchem-2413	316	9	complex	complex	NOUN
eurjchem-2413	316	10	was	be	AUX
eurjchem-2413	316	11	found	find	VERB
eurjchem-2413	316	12	to	to	PART
eurjchem-2413	316	13	be	be	AUX
eurjchem-2413	316	14	1.90	1.90	NUM
eurjchem-2413	316	15	nm	nm	NOUN
eurjchem-2413	316	16	,	,	PUNCT
eurjchem-2413	316	17	satisfying	satisfy	VERB
eurjchem-2413	316	18	no	no	DET
eurjchem-2413	316	19	considerable	considerable	ADJ
eurjchem-2413	316	20	change	change	NOUN
eurjchem-2413	316	21	in	in	ADP
eurjchem-2413	316	22	the	the	DET
eurjchem-2413	316	23	rg	rg	NOUN
eurjchem-2413	316	24	value	value	NOUN
eurjchem-2413	316	25	and	and	CCONJ
eurjchem-2413	316	26	maintaining	maintain	VERB
eurjchem-2413	316	27	stability	stability	NOUN
eurjchem-2413	316	28	.	.	PUNCT
eurjchem-2413	317	1	similarly	similarly	ADV
eurjchem-2413	317	2	,	,	PUNCT
eurjchem-2413	317	3	the	the	DET
eurjchem-2413	317	4	solvent	solvent	ADJ
eurjchem-2413	317	5	accessible	accessible	ADJ
eurjchem-2413	317	6	surface	surface	NOUN
eurjchem-2413	317	7	area	area	NOUN
eurjchem-2413	317	8	(	(	PUNCT
eurjchem-2413	317	9	sasa	sasa	PROPN
eurjchem-2413	317	10	)	)	PUNCT
eurjchem-2413	317	11	provides	provide	VERB
eurjchem-2413	317	12	information	information	NOUN
eurjchem-2413	317	13	related	relate	VERB
eurjchem-2413	317	14	to	to	ADP
eurjchem-2413	317	15	the	the	DET
eurjchem-2413	317	16	contact	contact	NOUN
eurjchem-2413	317	17	area	area	NOUN
eurjchem-2413	317	18	of	of	ADP
eurjchem-2413	317	19	the	the	DET
eurjchem-2413	317	20	ligand	ligand	NOUN
eurjchem-2413	317	21	with	with	ADP
eurjchem-2413	317	22	the	the	DET
eurjchem-2413	317	23	receptor	receptor	NOUN
eurjchem-2413	317	24	[	[	X
eurjchem-2413	317	25	40	40	NUM
eurjchem-2413	317	26	]	]	PUNCT
eurjchem-2413	317	27	.	.	PUNCT
eurjchem-2413	318	1	here	here	ADV
eurjchem-2413	318	2	,	,	PUNCT
eurjchem-2413	318	3	the	the	DET
eurjchem-2413	318	4	average	average	ADJ
eurjchem-2413	318	5	sasa	sasa	NOUN
eurjchem-2413	318	6	value	value	NOUN
eurjchem-2413	318	7	of	of	ADP
eurjchem-2413	318	8	the	the	DET
eurjchem-2413	318	9	protein	protein	NOUN
eurjchem-2413	318	10	with	with	ADP
eurjchem-2413	318	11	the	the	DET
eurjchem-2413	318	12	ligand	ligand	NOUN
eurjchem-2413	318	13	was	be	AUX
eurjchem-2413	318	14	found	find	VERB
eurjchem-2413	318	15	to	to	PART
eurjchem-2413	318	16	be	be	AUX
eurjchem-2413	318	17	130.31	130.31	NUM
eurjchem-2413	318	18	nm2	nm2	NOUN
eurjchem-2413	318	19	(	(	PUNCT
eurjchem-2413	318	20	figure	figure	NOUN
eurjchem-2413	318	21	9b	9b	NUM
eurjchem-2413	318	22	)	)	PUNCT
eurjchem-2413	318	23	.	.	PUNCT
eurjchem-2413	319	1	furthermore	furthermore	ADV
eurjchem-2413	319	2	,	,	PUNCT
eurjchem-2413	319	3	root	root	NOUN
eurjchem-2413	319	4	mean	mean	ADJ
eurjchem-2413	319	5	square	square	ADJ
eurjchem-2413	319	6	fluctuation	fluctuation	NOUN
eurjchem-2413	319	7	(	(	PUNCT
eurjchem-2413	319	8	rmsf	rmsf	NOUN
eurjchem-2413	319	9	)	)	PUNCT
eurjchem-2413	319	10	was	be	AUX
eurjchem-2413	319	11	performed	perform	VERB
eurjchem-2413	319	12	to	to	PART
eurjchem-2413	319	13	analyse	analyse	VERB
eurjchem-2413	319	14	the	the	DET
eurjchem-2413	319	15	fluctuation	fluctuation	NOUN
eurjchem-2413	319	16	of	of	ADP
eurjchem-2413	319	17	each	each	DET
eurjchem-2413	319	18	amino	amino	NOUN
eurjchem-2413	319	19	acid	acid	NOUN
eurjchem-2413	319	20	residue	residue	NOUN
eurjchem-2413	319	21	of	of	ADP
eurjchem-2413	319	22	the	the	DET
eurjchem-2413	319	23	protein	protein	NOUN
eurjchem-2413	319	24	during	during	ADP
eurjchem-2413	319	25	md	md	PROPN
eurjchem-2413	319	26	simulation	simulation	PROPN
eurjchem-2413	319	27	.	.	PUNCT
eurjchem-2413	320	1	the	the	DET
eurjchem-2413	320	2	fluctuation	fluctuation	NOUN
eurjchem-2413	320	3	of	of	ADP
eurjchem-2413	320	4	amino	amino	ADJ
eurjchem-2413	320	5	acids	acid	NOUN
eurjchem-2413	320	6	in	in	ADP
eurjchem-2413	320	7	the	the	DET
eurjchem-2413	320	8	complex	complex	NOUN
eurjchem-2413	320	9	was	be	AUX
eurjchem-2413	320	10	determined	determine	VERB
eurjchem-2413	320	11	for	for	ADP
eurjchem-2413	320	12	a	a	DET
eurjchem-2413	320	13	period	period	NOUN
eurjchem-2413	320	14	of	of	ADP
eurjchem-2413	320	15	100	100	NUM
eurjchem-2413	320	16	ns	ns	NUM
eurjchem-2413	320	17	.	.	PROPN
eurjchem-2413	320	18	figure	figure	NOUN
eurjchem-2413	320	19	9c	9c	NOUN
eurjchem-2413	320	20	represents	represent	VERB
eurjchem-2413	320	21	the	the	DET
eurjchem-2413	320	22	rmsf	rmsf	ADJ
eurjchem-2413	320	23	plot	plot	NOUN
eurjchem-2413	320	24	of	of	ADP
eurjchem-2413	320	25	h53y	h53y	PROPN
eurjchem-2413	320	26	.	.	PUNCT
eurjchem-2413	321	1	the	the	DET
eurjchem-2413	321	2	amino	amino	NOUN
eurjchem-2413	321	3	acid	acid	NOUN
eurjchem-2413	321	4	residues	residue	NOUN
eurjchem-2413	321	5	at	at	ADP
eurjchem-2413	321	6	positions	position	NOUN
eurjchem-2413	321	7	656	656	NUM
eurjchem-2413	321	8	-	-	SYM
eurjchem-2413	321	9	663	663	NUM
eurjchem-2413	321	10	showed	show	VERB
eurjchem-2413	321	11	higher	high	ADJ
eurjchem-2413	321	12	fluctuations	fluctuation	NOUN
eurjchem-2413	321	13	,	,	PUNCT
eurjchem-2413	321	14	but	but	CCONJ
eurjchem-2413	321	15	none	none	NOUN
eurjchem-2413	321	16	of	of	ADP
eurjchem-2413	321	17	the	the	DET
eurjchem-2413	321	18	residues	residue	NOUN
eurjchem-2413	321	19	(	(	PUNCT
eurjchem-2413	321	20	666	666	NUM
eurjchem-2413	321	21	,	,	PUNCT
eurjchem-2413	321	22	668	668	NUM
eurjchem-2413	321	23	,	,	PUNCT
eurjchem-2413	321	24	and	and	CCONJ
eurjchem-2413	321	25	676	676	NUM
eurjchem-2413	321	26	)	)	PUNCT
eurjchem-2413	321	27	constitute	constitute	VERB
eurjchem-2413	321	28	h	h	NOUN
eurjchem-2413	321	29	-	-	PUNCT
eurjchem-2413	321	30	bond	bond	NOUN
eurjchem-2413	321	31	interactions	interaction	NOUN
eurjchem-2413	321	32	at	at	ADP
eurjchem-2413	321	33	the	the	DET
eurjchem-2413	321	34	active	active	ADJ
eurjchem-2413	321	35	site	site	NOUN
eurjchem-2413	321	36	of	of	ADP
eurjchem-2413	321	37	the	the	DET
eurjchem-2413	321	38	receptor	receptor	NOUN
eurjchem-2413	321	39	.	.	PUNCT
eurjchem-2413	322	1	overall	overall	ADV
eurjchem-2413	322	2	,	,	PUNCT
eurjchem-2413	322	3	the	the	DET
eurjchem-2413	322	4	critical	critical	ADJ
eurjchem-2413	322	5	residues	residue	NOUN
eurjchem-2413	322	6	of	of	ADP
eurjchem-2413	322	7	the	the	DET
eurjchem-2413	322	8	active	active	ADJ
eurjchem-2413	322	9	site	site	NOUN
eurjchem-2413	322	10	showed	show	VERB
eurjchem-2413	322	11	slight	slight	ADJ
eurjchem-2413	322	12	fluctuations	fluctuation	NOUN
eurjchem-2413	322	13	during	during	ADP
eurjchem-2413	322	14	simulation	simulation	NOUN
eurjchem-2413	322	15	.	.	PUNCT
eurjchem-2413	323	1	242	242	NUM
eurjchem-2413	323	2	sarkar	sarkar	PROPN
eurjchem-2413	323	3	et	et	PROPN
eurjchem-2413	323	4	al	al	PROPN
eurjchem-2413	323	5	.	.	PUNCT
eurjchem-2413	323	6	/	/	SYM
eurjchem-2413	323	7	european	european	PROPN
eurjchem-2413	323	8	journal	journal	PROPN
eurjchem-2413	323	9	of	of	ADP
eurjchem-2413	323	10	chemistry	chemistry	NOUN
eurjchem-2413	323	11	14	14	NUM
eurjchem-2413	323	12	(	(	PUNCT
eurjchem-2413	323	13	2	2	NUM
eurjchem-2413	323	14	)	)	PUNCT
eurjchem-2413	323	15	(	(	PUNCT
eurjchem-2413	323	16	2023	2023	NUM
eurjchem-2413	323	17	)	)	PUNCT
eurjchem-2413	323	18	231	231	NUM
eurjchem-2413	323	19	-	-	SYM
eurjchem-2413	323	20	245	245	NUM
eurjchem-2413	323	21	2023	2023	NUM
eurjchem-2413	323	22	–	–	PUNCT
eurjchem-2413	323	23	european	european	ADJ
eurjchem-2413	323	24	journal	journal	NOUN
eurjchem-2413	323	25	of	of	ADP
eurjchem-2413	323	26	chemistry	chemistry	NOUN
eurjchem-2413	323	27	–	–	PUNCT
eurjchem-2413	323	28	cc	cc	NOUN
eurjchem-2413	323	29	by	by	ADP
eurjchem-2413	323	30	nc	nc	PROPN
eurjchem-2413	323	31	–	–	PUNCT
eurjchem-2413	323	32	doi	doi	NOUN
eurjchem-2413	323	33	:	:	PUNCT
eurjchem-2413	323	34	10.5155	10.5155	NUM
eurjchem-2413	323	35	/	/	SYM
eurjchem-2413	323	36	eurjchem.14.2.231	eurjchem.14.2.231	NOUN
eurjchem-2413	323	37	-	-	SYM
eurjchem-2413	323	38	245.2413	245.2413	NUM
eurjchem-2413	323	39	figure	figure	NOUN
eurjchem-2413	323	40	10	10	NUM
eurjchem-2413	323	41	.	.	PUNCT
eurjchem-2413	323	42	contribution	contribution	NOUN
eurjchem-2413	323	43	energy	energy	NOUN
eurjchem-2413	323	44	(	(	PUNCT
eurjchem-2413	323	45	kj	kj	PROPN
eurjchem-2413	323	46	/	/	SYM
eurjchem-2413	323	47	mol	mol	NOUN
eurjchem-2413	323	48	)	)	PUNCT
eurjchem-2413	323	49	of	of	ADP
eurjchem-2413	323	50	each	each	DET
eurjchem-2413	323	51	amino	amino	NOUN
eurjchem-2413	323	52	acid	acid	NOUN
eurjchem-2413	323	53	residue	residue	NOUN
eurjchem-2413	323	54	after	after	ADP
eurjchem-2413	323	55	md	md	PROPN
eurjchem-2413	323	56	simulation	simulation	PROPN
eurjchem-2413	323	57	.	.	PUNCT
eurjchem-2413	324	1	(	(	PUNCT
eurjchem-2413	324	2	a	a	X
eurjchem-2413	324	3	)	)	PUNCT
eurjchem-2413	324	4	(	(	PUNCT
eurjchem-2413	324	5	b	b	X
eurjchem-2413	324	6	)	)	PUNCT
eurjchem-2413	324	7	(	(	PUNCT
eurjchem-2413	324	8	c	c	X
eurjchem-2413	324	9	)	)	PUNCT
eurjchem-2413	324	10	figure	figure	NOUN
eurjchem-2413	324	11	11	11	NUM
eurjchem-2413	324	12	.	.	PUNCT
eurjchem-2413	325	1	homo	homo	NOUN
eurjchem-2413	325	2	-	-	PUNCT
eurjchem-2413	325	3	lumo	lumo	NOUN
eurjchem-2413	325	4	of	of	ADP
eurjchem-2413	325	5	the	the	DET
eurjchem-2413	325	6	best	well	ADV
eurjchem-2413	325	7	-	-	PUNCT
eurjchem-2413	325	8	designed	design	VERB
eurjchem-2413	325	9	compounds	compound	NOUN
eurjchem-2413	325	10	.	.	PUNCT
eurjchem-2413	326	1	sarkar	sarkar	PROPN
eurjchem-2413	326	2	et	et	PROPN
eurjchem-2413	326	3	al	al	PROPN
eurjchem-2413	326	4	.	.	PUNCT
eurjchem-2413	326	5	/	/	SYM
eurjchem-2413	326	6	european	european	PROPN
eurjchem-2413	326	7	journal	journal	PROPN
eurjchem-2413	326	8	of	of	ADP
eurjchem-2413	326	9	chemistry	chemistry	NOUN
eurjchem-2413	326	10	14	14	NUM
eurjchem-2413	326	11	(	(	PUNCT
eurjchem-2413	326	12	2	2	NUM
eurjchem-2413	326	13	)	)	PUNCT
eurjchem-2413	326	14	(	(	PUNCT
eurjchem-2413	326	15	2023	2023	NUM
eurjchem-2413	326	16	)	)	PUNCT
eurjchem-2413	326	17	231	231	NUM
eurjchem-2413	326	18	-	-	SYM
eurjchem-2413	326	19	245	245	NUM
eurjchem-2413	326	20	243	243	NUM
eurjchem-2413	326	21	2023	2023	NUM
eurjchem-2413	326	22	–	–	PUNCT
eurjchem-2413	326	23	european	european	ADJ
eurjchem-2413	326	24	journal	journal	NOUN
eurjchem-2413	326	25	of	of	ADP
eurjchem-2413	326	26	chemistry	chemistry	NOUN
eurjchem-2413	326	27	–	–	PUNCT
eurjchem-2413	326	28	cc	cc	NOUN
eurjchem-2413	326	29	by	by	ADP
eurjchem-2413	326	30	nc	nc	PROPN
eurjchem-2413	326	31	–	–	PUNCT
eurjchem-2413	326	32	doi	doi	NOUN
eurjchem-2413	326	33	:	:	PUNCT
eurjchem-2413	326	34	10.5155	10.5155	NUM
eurjchem-2413	326	35	/	/	SYM
eurjchem-2413	326	36	eurjchem.14.2.231	eurjchem.14.2.231	NOUN
eurjchem-2413	326	37	-	-	SYM
eurjchem-2413	326	38	245.2413	245.2413	NUM
eurjchem-2413	326	39	in	in	ADP
eurjchem-2413	326	40	addition	addition	NOUN
eurjchem-2413	326	41	,	,	PUNCT
eurjchem-2413	326	42	the	the	DET
eurjchem-2413	326	43	stability	stability	NOUN
eurjchem-2413	326	44	of	of	ADP
eurjchem-2413	326	45	a	a	DET
eurjchem-2413	326	46	protein	protein	NOUN
eurjchem-2413	326	47	-	-	PUNCT
eurjchem-2413	326	48	ligand	ligand	NOUN
eurjchem-2413	326	49	complex	complex	NOUN
eurjchem-2413	326	50	is	be	AUX
eurjchem-2413	326	51	determined	determine	VERB
eurjchem-2413	326	52	by	by	ADP
eurjchem-2413	326	53	the	the	DET
eurjchem-2413	326	54	hydrogen	hydrogen	NOUN
eurjchem-2413	326	55	bond	bond	NOUN
eurjchem-2413	326	56	between	between	ADP
eurjchem-2413	326	57	the	the	DET
eurjchem-2413	326	58	ligand	ligand	NOUN
eurjchem-2413	326	59	and	and	CCONJ
eurjchem-2413	326	60	the	the	DET
eurjchem-2413	326	61	receptor	receptor	NOUN
eurjchem-2413	326	62	.	.	PUNCT
eurjchem-2413	327	1	hydrogen	hydrogen	NOUN
eurjchem-2413	327	2	bond	bond	NOUN
eurjchem-2413	327	3	increase	increase	NOUN
eurjchem-2413	327	4	stability	stability	NOUN
eurjchem-2413	327	5	and	and	CCONJ
eurjchem-2413	327	6	specificity	specificity	NOUN
eurjchem-2413	327	7	due	due	ADP
eurjchem-2413	327	8	to	to	ADP
eurjchem-2413	327	9	their	their	PRON
eurjchem-2413	327	10	favourable	favourable	ADJ
eurjchem-2413	327	11	distance	distance	NOUN
eurjchem-2413	327	12	and	and	CCONJ
eurjchem-2413	327	13	geometric	geometric	ADJ
eurjchem-2413	327	14	restrictions	restriction	NOUN
eurjchem-2413	327	15	.	.	PUNCT
eurjchem-2413	328	1	various	various	ADJ
eurjchem-2413	328	2	computational	computational	ADJ
eurjchem-2413	328	3	techniques	technique	NOUN
eurjchem-2413	328	4	are	be	AUX
eurjchem-2413	328	5	now	now	ADV
eurjchem-2413	328	6	used	use	VERB
eurjchem-2413	328	7	to	to	PART
eurjchem-2413	328	8	access	access	VERB
eurjchem-2413	328	9	the	the	DET
eurjchem-2413	328	10	number	number	NOUN
eurjchem-2413	328	11	of	of	ADP
eurjchem-2413	328	12	hydrogen	hydrogen	NOUN
eurjchem-2413	328	13	bonds	bond	NOUN
eurjchem-2413	328	14	in	in	ADP
eurjchem-2413	328	15	several	several	ADJ
eurjchem-2413	328	16	studies	study	NOUN
eurjchem-2413	328	17	of	of	ADP
eurjchem-2413	328	18	drug	drug	NOUN
eurjchem-2413	328	19	discovery	discovery	NOUN
eurjchem-2413	329	1	[	[	X
eurjchem-2413	329	2	40	40	NUM
eurjchem-2413	329	3	]	]	PUNCT
eurjchem-2413	329	4	.	.	PUNCT
eurjchem-2413	330	1	in	in	ADP
eurjchem-2413	330	2	this	this	DET
eurjchem-2413	330	3	study	study	NOUN
eurjchem-2413	330	4	,	,	PUNCT
eurjchem-2413	330	5	a	a	DET
eurjchem-2413	330	6	hydrogen	hydrogen	NOUN
eurjchem-2413	330	7	bond	bond	NOUN
eurjchem-2413	330	8	analysis	analysis	NOUN
eurjchem-2413	330	9	of	of	ADP
eurjchem-2413	330	10	h53y	h53y	PRON
eurjchem-2413	330	11	was	be	AUX
eurjchem-2413	330	12	performed	perform	VERB
eurjchem-2413	330	13	to	to	PART
eurjchem-2413	330	14	validate	validate	VERB
eurjchem-2413	330	15	the	the	DET
eurjchem-2413	330	16	result	result	NOUN
eurjchem-2413	330	17	.	.	PUNCT
eurjchem-2413	331	1	here	here	ADV
eurjchem-2413	331	2	,	,	PUNCT
eurjchem-2413	331	3	the	the	DET
eurjchem-2413	331	4	h53y	h53y	PROPN
eurjchem-2413	331	5	formed	form	VERB
eurjchem-2413	331	6	approximately	approximately	ADV
eurjchem-2413	331	7	two	two	NUM
eurjchem-2413	331	8	hydrogen	hydrogen	NOUN
eurjchem-2413	331	9	bonds	bond	NOUN
eurjchem-2413	331	10	(	(	PUNCT
eurjchem-2413	331	11	figure	figure	NOUN
eurjchem-2413	331	12	9d	9d	NUM
eurjchem-2413	331	13	)	)	PUNCT
eurjchem-2413	331	14	during	during	ADP
eurjchem-2413	331	15	the	the	DET
eurjchem-2413	331	16	simulation	simulation	NOUN
eurjchem-2413	331	17	,	,	PUNCT
eurjchem-2413	331	18	which	which	PRON
eurjchem-2413	331	19	was	be	AUX
eurjchem-2413	331	20	supported	support	VERB
eurjchem-2413	331	21	by	by	ADP
eurjchem-2413	331	22	molecular	molecular	ADJ
eurjchem-2413	331	23	docking	docking	NOUN
eurjchem-2413	331	24	interactions	interaction	NOUN
eurjchem-2413	331	25	.	.	PUNCT
eurjchem-2413	332	1	3.5	3.5	NUM
eurjchem-2413	332	2	.	.	PUNCT
eurjchem-2413	333	1	mm	mm	NOUN
eurjchem-2413	333	2	-	-	PUNCT
eurjchem-2413	333	3	pbsa	pbsa	NOUN
eurjchem-2413	333	4	analysis	analysis	NOUN
eurjchem-2413	333	5	mm	mm	NOUN
eurjchem-2413	333	6	-	-	PUNCT
eurjchem-2413	333	7	pbsa	pbsa	NOUN
eurjchem-2413	333	8	is	be	AUX
eurjchem-2413	333	9	a	a	DET
eurjchem-2413	333	10	computational	computational	ADJ
eurjchem-2413	333	11	method	method	NOUN
eurjchem-2413	333	12	that	that	PRON
eurjchem-2413	333	13	accesses	access	VERB
eurjchem-2413	333	14	the	the	DET
eurjchem-2413	333	15	free	free	ADJ
eurjchem-2413	333	16	binding	bind	VERB
eurjchem-2413	333	17	energy	energy	NOUN
eurjchem-2413	333	18	of	of	ADP
eurjchem-2413	333	19	the	the	DET
eurjchem-2413	333	20	ligand	ligand	NOUN
eurjchem-2413	333	21	and	and	CCONJ
eurjchem-2413	333	22	protein	protein	NOUN
eurjchem-2413	333	23	in	in	ADP
eurjchem-2413	333	24	a	a	DET
eurjchem-2413	333	25	dynamic	dynamic	ADJ
eurjchem-2413	333	26	environment	environment	NOUN
eurjchem-2413	333	27	.	.	PUNCT
eurjchem-2413	334	1	the	the	DET
eurjchem-2413	334	2	binding	bind	VERB
eurjchem-2413	334	3	free	free	ADJ
eurjchem-2413	334	4	energy	energy	NOUN
eurjchem-2413	334	5	of	of	ADP
eurjchem-2413	334	6	the	the	DET
eurjchem-2413	334	7	h53y	h53y	ADV
eurjchem-2413	334	8	-	-	PUNCT
eurjchem-2413	334	9	associated	associate	VERB
eurjchem-2413	334	10	complex	complex	NOUN
eurjchem-2413	334	11	is	be	AUX
eurjchem-2413	334	12	calculated	calculate	VERB
eurjchem-2413	334	13	for	for	ADP
eurjchem-2413	334	14	100	100	NUM
eurjchem-2413	334	15	ns	ns	NUM
eurjchem-2413	334	16	of	of	ADP
eurjchem-2413	334	17	md	md	PROPN
eurjchem-2413	334	18	simulated	simulate	VERB
eurjchem-2413	334	19	trajectories	trajectory	NOUN
eurjchem-2413	334	20	.	.	PUNCT
eurjchem-2413	335	1	the	the	DET
eurjchem-2413	335	2	van	van	PROPN
eurjchem-2413	335	3	der	der	NOUN
eurjchem-2413	335	4	waals	waal	NOUN
eurjchem-2413	335	5	energy	energy	NOUN
eurjchem-2413	335	6	,	,	PUNCT
eurjchem-2413	335	7	electrostatic	electrostatic	ADJ
eurjchem-2413	335	8	energy	energy	NOUN
eurjchem-2413	335	9	,	,	PUNCT
eurjchem-2413	335	10	polar	polar	ADJ
eurjchem-2413	335	11	solvation	solvation	NOUN
eurjchem-2413	335	12	energy	energy	NOUN
eurjchem-2413	335	13	,	,	PUNCT
eurjchem-2413	335	14	and	and	CCONJ
eurjchem-2413	335	15	sasa	sasa	PROPN
eurjchem-2413	335	16	energy	energy	NOUN
eurjchem-2413	335	17	are	be	AUX
eurjchem-2413	335	18	contributed	contribute	VERB
eurjchem-2413	335	19	towards	towards	ADP
eurjchem-2413	335	20	the	the	DET
eurjchem-2413	335	21	overall	overall	ADJ
eurjchem-2413	335	22	free	free	ADJ
eurjchem-2413	335	23	binding	bind	VERB
eurjchem-2413	335	24	energy	energy	NOUN
eurjchem-2413	335	25	calculated	calculate	VERB
eurjchem-2413	335	26	in	in	ADP
eurjchem-2413	335	27	mm	mm	NOUN
eurjchem-2413	335	28	-	-	PUNCT
eurjchem-2413	335	29	pbsa	pbsa	NOUN
eurjchem-2413	335	30	.	.	PUNCT
eurjchem-2413	336	1	here	here	ADV
eurjchem-2413	336	2	,	,	PUNCT
eurjchem-2413	336	3	the	the	DET
eurjchem-2413	336	4	h53y	h53y	PROPN
eurjchem-2413	336	5	complex	complex	NOUN
eurjchem-2413	336	6	exhibited	exhibit	VERB
eurjchem-2413	336	7	a	a	DET
eurjchem-2413	336	8	free	free	ADJ
eurjchem-2413	336	9	binding	bind	VERB
eurjchem-2413	336	10	energy	energy	NOUN
eurjchem-2413	336	11	of	of	ADP
eurjchem-2413	336	12	−63.557	−63.557	PROPN
eurjchem-2413	336	13	±	±	NUM
eurjchem-2413	336	14	0.365	0.365	NUM
eurjchem-2413	336	15	kj	kj	PROPN
eurjchem-2413	336	16	/	/	SYM
eurjchem-2413	336	17	mol	mol	PROPN
eurjchem-2413	336	18	(	(	PUNCT
eurjchem-2413	336	19	table	table	NOUN
eurjchem-2413	336	20	s5	s5	PROPN
eurjchem-2413	336	21	)	)	PUNCT
eurjchem-2413	336	22	.	.	PUNCT
eurjchem-2413	337	1	apart	apart	ADV
eurjchem-2413	337	2	from	from	ADP
eurjchem-2413	337	3	the	the	DET
eurjchem-2413	337	4	binding	bind	VERB
eurjchem-2413	337	5	energy	energy	NOUN
eurjchem-2413	337	6	,	,	PUNCT
eurjchem-2413	337	7	the	the	DET
eurjchem-2413	337	8	contribution	contribution	NOUN
eurjchem-2413	337	9	of	of	ADP
eurjchem-2413	337	10	each	each	DET
eurjchem-2413	337	11	amino	amino	NOUN
eurjchem-2413	337	12	acid	acid	NOUN
eurjchem-2413	337	13	residue	residue	NOUN
eurjchem-2413	337	14	was	be	AUX
eurjchem-2413	337	15	also	also	ADV
eurjchem-2413	337	16	analysed	analyse	VERB
eurjchem-2413	337	17	towards	towards	ADP
eurjchem-2413	337	18	the	the	DET
eurjchem-2413	337	19	binding	bind	VERB
eurjchem-2413	337	20	free	free	ADJ
eurjchem-2413	337	21	energy	energy	NOUN
eurjchem-2413	337	22	of	of	ADP
eurjchem-2413	337	23	the	the	DET
eurjchem-2413	337	24	selected	select	VERB
eurjchem-2413	337	25	complex	complex	NOUN
eurjchem-2413	337	26	.	.	PUNCT
eurjchem-2413	338	1	the	the	DET
eurjchem-2413	338	2	analysis	analysis	NOUN
eurjchem-2413	338	3	gives	give	VERB
eurjchem-2413	338	4	information	information	NOUN
eurjchem-2413	338	5	on	on	ADP
eurjchem-2413	338	6	the	the	DET
eurjchem-2413	338	7	contribution	contribution	NOUN
eurjchem-2413	338	8	of	of	ADP
eurjchem-2413	338	9	important	important	ADJ
eurjchem-2413	338	10	amino	amino	NOUN
eurjchem-2413	338	11	acid	acid	NOUN
eurjchem-2413	338	12	residues	residue	NOUN
eurjchem-2413	338	13	towards	towards	ADP
eurjchem-2413	338	14	the	the	DET
eurjchem-2413	338	15	binding	bind	VERB
eurjchem-2413	338	16	site	site	NOUN
eurjchem-2413	338	17	of	of	ADP
eurjchem-2413	338	18	the	the	DET
eurjchem-2413	338	19	receptor	receptor	NOUN
eurjchem-2413	338	20	(	(	PUNCT
eurjchem-2413	338	21	figure	figure	NOUN
eurjchem-2413	338	22	10	10	NUM
eurjchem-2413	338	23	)	)	PUNCT
eurjchem-2413	338	24	.	.	PUNCT
eurjchem-2413	339	1	amino	amino	NOUN
eurjchem-2413	339	2	acid	acid	NOUN
eurjchem-2413	339	3	residues	residue	NOUN
eurjchem-2413	339	4	phe665	phe665	NOUN
eurjchem-2413	339	5	(	(	PUNCT
eurjchem-2413	339	6	−3.542	−3.542	PROPN
eurjchem-2413	339	7	kj	kj	PROPN
eurjchem-2413	339	8	/	/	SYM
eurjchem-2413	339	9	mol	mol	PROPN
eurjchem-2413	339	10	)	)	PUNCT
eurjchem-2413	339	11	,	,	PUNCT
eurjchem-2413	339	12	leu666	leu666	NOUN
eurjchem-2413	339	13	(	(	PUNCT
eurjchem-2413	339	14	−3.3181	−3.3181	X
eurjchem-2413	339	15	kj	kj	PROPN
eurjchem-2413	339	16	/	/	SYM
eurjchem-2413	339	17	mol	mol	PROPN
eurjchem-2413	339	18	)	)	PUNCT
eurjchem-2413	339	19	,	,	PUNCT
eurjchem-2413	339	20	phe667	phe667	NOUN
eurjchem-2413	339	21	(	(	PUNCT
eurjchem-2413	339	22	−1.6175	−1.6175	X
eurjchem-2413	339	23	kj	kj	PROPN
eurjchem-2413	339	24	/	/	SYM
eurjchem-2413	339	25	mol	mol	PROPN
eurjchem-2413	339	26	)	)	PUNCT
eurjchem-2413	339	27	,	,	PUNCT
eurjchem-2413	339	28	val674	val674	NOUN
eurjchem-2413	339	29	(	(	PUNCT
eurjchem-2413	339	30	−1.4084	−1.4084	NUM
eurjchem-2413	339	31	kj	kj	PROPN
eurjchem-2413	339	32	/	/	SYM
eurjchem-2413	339	33	mol	mol	PROPN
eurjchem-2413	339	34	)	)	PUNCT
eurjchem-2413	339	35	,	,	PUNCT
eurjchem-2413	339	36	thr678	thr678	PROPN
eurjchem-2413	339	37	(	(	PUNCT
eurjchem-2413	339	38	−1.0595	−1.0595	NOUN
eurjchem-2413	339	39	kj	kj	PROPN
eurjchem-2413	339	40	/	/	SYM
eurjchem-2413	339	41	mol	mol	PROPN
eurjchem-2413	339	42	)	)	PUNCT
eurjchem-2413	339	43	,	,	PUNCT
eurjchem-2413	339	44	and	and	CCONJ
eurjchem-2413	339	45	tyr726	tyr726	NOUN
eurjchem-2413	339	46	(	(	PUNCT
eurjchem-2413	339	47	−5.2858	−5.2858	X
eurjchem-2413	339	48	kj	kj	PROPN
eurjchem-2413	339	49	/	/	SYM
eurjchem-2413	339	50	mol	mol	PROPN
eurjchem-2413	339	51	)	)	PUNCT
eurjchem-2413	339	52	contributed	contribute	VERB
eurjchem-2413	339	53	more	more	ADV
eurjchem-2413	339	54	favourably	favourably	ADV
eurjchem-2413	339	55	in	in	ADP
eurjchem-2413	339	56	the	the	DET
eurjchem-2413	339	57	case	case	NOUN
eurjchem-2413	339	58	of	of	ADP
eurjchem-2413	339	59	the	the	DET
eurjchem-2413	339	60	h53y	h53y	NOUN
eurjchem-2413	339	61	-	-	PUNCT
eurjchem-2413	339	62	complex	complex	NOUN
eurjchem-2413	339	63	.	.	PUNCT
eurjchem-2413	340	1	all	all	DET
eurjchem-2413	340	2	these	these	DET
eurjchem-2413	340	3	analyses	analysis	NOUN
eurjchem-2413	340	4	showed	show	VERB
eurjchem-2413	340	5	that	that	SCONJ
eurjchem-2413	340	6	the	the	DET
eurjchem-2413	340	7	molecule	molecule	NOUN
eurjchem-2413	340	8	h53y	h53y	PRON
eurjchem-2413	340	9	performed	perform	VERB
eurjchem-2413	340	10	better	well	ADV
eurjchem-2413	340	11	during	during	ADP
eurjchem-2413	340	12	the	the	DET
eurjchem-2413	340	13	entire	entire	ADJ
eurjchem-2413	340	14	md	md	PROPN
eurjchem-2413	340	15	simulation	simulation	NOUN
eurjchem-2413	340	16	.	.	PUNCT
eurjchem-2413	341	1	the	the	DET
eurjchem-2413	341	2	proteinligand	proteinligand	ADJ
eurjchem-2413	341	3	complex	complex	NOUN
eurjchem-2413	341	4	remains	remain	VERB
eurjchem-2413	341	5	stable	stable	ADJ
eurjchem-2413	341	6	at	at	ADP
eurjchem-2413	341	7	the	the	DET
eurjchem-2413	341	8	binding	bind	VERB
eurjchem-2413	341	9	site	site	NOUN
eurjchem-2413	341	10	of	of	ADP
eurjchem-2413	341	11	the	the	DET
eurjchem-2413	341	12	receptor	receptor	NOUN
eurjchem-2413	341	13	and	and	CCONJ
eurjchem-2413	341	14	comes	come	VERB
eurjchem-2413	341	15	out	out	ADP
eurjchem-2413	341	16	as	as	ADP
eurjchem-2413	341	17	potent	potent	ADJ
eurjchem-2413	341	18	,	,	PUNCT
eurjchem-2413	341	19	as	as	SCONJ
eurjchem-2413	341	20	suggested	suggest	VERB
eurjchem-2413	341	21	by	by	ADP
eurjchem-2413	341	22	mm	mm	NOUN
eurjchem-2413	341	23	-	-	PUNCT
eurjchem-2413	341	24	pbsa	pbsa	NOUN
eurjchem-2413	341	25	analysis	analysis	NOUN
eurjchem-2413	341	26	.	.	PUNCT
eurjchem-2413	342	1	3.6	3.6	NUM
eurjchem-2413	342	2	.	.	PUNCT
eurjchem-2413	342	3	drug	drug	NOUN
eurjchem-2413	342	4	-	-	PUNCT
eurjchem-2413	342	5	likeness	likeness	NOUN
eurjchem-2413	342	6	and	and	CCONJ
eurjchem-2413	342	7	toxicity	toxicity	NOUN
eurjchem-2413	342	8	prediction	prediction	NOUN
eurjchem-2413	342	9	many	many	ADJ
eurjchem-2413	342	10	computational	computational	ADJ
eurjchem-2413	342	11	techniques	technique	NOUN
eurjchem-2413	342	12	have	have	AUX
eurjchem-2413	342	13	been	be	AUX
eurjchem-2413	342	14	established	establish	VERB
eurjchem-2413	342	15	to	to	PART
eurjchem-2413	342	16	identify	identify	VERB
eurjchem-2413	342	17	the	the	DET
eurjchem-2413	342	18	drug	drug	NOUN
eurjchem-2413	342	19	-	-	PUNCT
eurjchem-2413	342	20	likeness	likeness	NOUN
eurjchem-2413	342	21	ranging	range	VERB
eurjchem-2413	342	22	from	from	ADP
eurjchem-2413	342	23	basic	basic	ADJ
eurjchem-2413	342	24	schemes	scheme	NOUN
eurjchem-2413	342	25	such	such	ADJ
eurjchem-2413	342	26	as	as	ADP
eurjchem-2413	342	27	lipinski	lipinski	PROPN
eurjchem-2413	342	28	’s	’s	PART
eurjchem-2413	342	29	rule	rule	NOUN
eurjchem-2413	342	30	of	of	ADP
eurjchem-2413	342	31	five	five	NUM
eurjchem-2413	342	32	from	from	ADP
eurjchem-2413	342	33	preadmet	preadmet	NOUN
eurjchem-2413	342	34	(	(	PUNCT
eurjchem-2413	342	35	table	table	NOUN
eurjchem-2413	342	36	s6	s6	PROPN
eurjchem-2413	342	37	)	)	PUNCT
eurjchem-2413	342	38	in	in	ADP
eurjchem-2413	342	39	predicting	predict	VERB
eurjchem-2413	342	40	the	the	DET
eurjchem-2413	342	41	activity	activity	NOUN
eurjchem-2413	342	42	and	and	CCONJ
eurjchem-2413	342	43	toxicity	toxicity	NOUN
eurjchem-2413	342	44	prediction	prediction	NOUN
eurjchem-2413	342	45	from	from	ADP
eurjchem-2413	342	46	osiris	osiris	PROPN
eurjchem-2413	342	47	property	property	NOUN
eurjchem-2413	342	48	explorer	explorer	NOUN
eurjchem-2413	342	49	(	(	PUNCT
eurjchem-2413	342	50	table	table	NOUN
eurjchem-2413	342	51	s7	s7	NOUN
eurjchem-2413	342	52	)	)	PUNCT
eurjchem-2413	342	53	.	.	PUNCT
eurjchem-2413	343	1	one	one	NUM
eurjchem-2413	343	2	designed	design	VERB
eurjchem-2413	343	3	compound	compound	NOUN
eurjchem-2413	343	4	(	(	PUNCT
eurjchem-2413	343	5	h53av	h53av	X
eurjchem-2413	343	6	)	)	PUNCT
eurjchem-2413	343	7	has	have	AUX
eurjchem-2413	343	8	satisfied	satisfy	VERB
eurjchem-2413	343	9	lipinski	lipinski	PROPN
eurjchem-2413	343	10	’s	’s	PART
eurjchem-2413	343	11	rule	rule	NOUN
eurjchem-2413	343	12	of	of	ADP
eurjchem-2413	343	13	five	five	NUM
eurjchem-2413	343	14	,	,	PUNCT
eurjchem-2413	343	15	as	as	SCONJ
eurjchem-2413	343	16	it	it	PRON
eurjchem-2413	343	17	exhibits	exhibit	VERB
eurjchem-2413	343	18	better	well	ADJ
eurjchem-2413	343	19	drug	drug	NOUN
eurjchem-2413	343	20	like	like	ADP
eurjchem-2413	343	21	physicochemical	physicochemical	ADJ
eurjchem-2413	343	22	properties	property	NOUN
eurjchem-2413	343	23	,	,	PUNCT
eurjchem-2413	343	24	namely	namely	ADV
eurjchem-2413	343	25	,	,	PUNCT
eurjchem-2413	343	26	the	the	DET
eurjchem-2413	343	27	logpo	logpo	NOUN
eurjchem-2413	343	28	/	/	SYM
eurjchem-2413	343	29	w	w	NOUN
eurjchem-2413	343	30	values	value	NOUN
eurjchem-2413	343	31	for	for	ADP
eurjchem-2413	343	32	this	this	DET
eurjchem-2413	343	33	compound	compound	NOUN
eurjchem-2413	343	34	were	be	AUX
eurjchem-2413	343	35	<	<	X
eurjchem-2413	343	36	5	5	NUM
eurjchem-2413	343	37	.	.	PUNCT
eurjchem-2413	344	1	the	the	DET
eurjchem-2413	344	2	remaining	remain	VERB
eurjchem-2413	344	3	two	two	NUM
eurjchem-2413	344	4	compounds	compound	NOUN
eurjchem-2413	344	5	violate	violate	VERB
eurjchem-2413	344	6	this	this	DET
eurjchem-2413	344	7	criterion	criterion	NOUN
eurjchem-2413	344	8	because	because	SCONJ
eurjchem-2413	344	9	of	of	ADP
eurjchem-2413	344	10	their	their	PRON
eurjchem-2413	344	11	higher	high	ADJ
eurjchem-2413	344	12	molecular	molecular	ADJ
eurjchem-2413	344	13	weight	weight	NOUN
eurjchem-2413	344	14	(	(	PUNCT
eurjchem-2413	344	15	mw	mw	NOUN
eurjchem-2413	344	16	)	)	PUNCT
eurjchem-2413	344	17	and	and	CCONJ
eurjchem-2413	344	18	logpo	logpo	NOUN
eurjchem-2413	344	19	/	/	SYM
eurjchem-2413	344	20	w.	w.	NOUN
eurjchem-2413	344	21	plasma	plasma	NOUN
eurjchem-2413	344	22	protein	protein	NOUN
eurjchem-2413	344	23	binding	bind	VERB
eurjchem-2413	344	24	(	(	PUNCT
eurjchem-2413	344	25	ppb	ppb	NOUN
eurjchem-2413	344	26	)	)	PUNCT
eurjchem-2413	344	27	data	datum	NOUN
eurjchem-2413	344	28	of	of	ADP
eurjchem-2413	344	29	these	these	DET
eurjchem-2413	344	30	three	three	NUM
eurjchem-2413	344	31	compounds	compound	NOUN
eurjchem-2413	344	32	have	have	AUX
eurjchem-2413	344	33	represented	represent	VERB
eurjchem-2413	344	34	moderate	moderate	ADJ
eurjchem-2413	344	35	binding	bind	VERB
eurjchem-2413	344	36	(	(	PUNCT
eurjchem-2413	344	37	>	>	SYM
eurjchem-2413	344	38	80	80	NUM
eurjchem-2413	344	39	%	%	NOUN
eurjchem-2413	344	40	)	)	PUNCT
eurjchem-2413	344	41	.	.	PUNCT
eurjchem-2413	345	1	on	on	ADP
eurjchem-2413	345	2	the	the	DET
eurjchem-2413	345	3	other	other	ADJ
eurjchem-2413	345	4	hand	hand	NOUN
eurjchem-2413	345	5	,	,	PUNCT
eurjchem-2413	345	6	human	human	ADJ
eurjchem-2413	345	7	intestinal	intestinal	ADJ
eurjchem-2413	345	8	absorption	absorption	NOUN
eurjchem-2413	345	9	(	(	PUNCT
eurjchem-2413	345	10	hia	hia	PROPN
eurjchem-2413	345	11	)	)	PUNCT
eurjchem-2413	345	12	data	datum	NOUN
eurjchem-2413	345	13	have	have	AUX
eurjchem-2413	345	14	shown	show	VERB
eurjchem-2413	345	15	good	good	ADJ
eurjchem-2413	345	16	absorptivity	absorptivity	NOUN
eurjchem-2413	345	17	(	(	PUNCT
eurjchem-2413	345	18	>	>	SYM
eurjchem-2413	345	19	94	94	NUM
eurjchem-2413	345	20	%	%	NOUN
eurjchem-2413	345	21	)	)	PUNCT
eurjchem-2413	345	22	for	for	ADP
eurjchem-2413	345	23	these	these	DET
eurjchem-2413	345	24	designed	design	VERB
eurjchem-2413	345	25	compounds	compound	NOUN
eurjchem-2413	345	26	.	.	PUNCT
eurjchem-2413	346	1	additionally	additionally	ADV
eurjchem-2413	346	2	,	,	PUNCT
eurjchem-2413	346	3	the	the	DET
eurjchem-2413	346	4	values	value	NOUN
eurjchem-2413	346	5	of	of	ADP
eurjchem-2413	346	6	blood	blood	NOUN
eurjchem-2413	346	7	-	-	PUNCT
eurjchem-2413	346	8	brain	brain	NOUN
eurjchem-2413	346	9	barrier	barrier	NOUN
eurjchem-2413	346	10	(	(	PUNCT
eurjchem-2413	346	11	bbb	bbb	NOUN
eurjchem-2413	346	12	)	)	PUNCT
eurjchem-2413	346	13	penetration	penetration	NOUN
eurjchem-2413	346	14	data	datum	NOUN
eurjchem-2413	346	15	tabulated	tabulate	VERB
eurjchem-2413	346	16	in	in	ADP
eurjchem-2413	346	17	table	table	NOUN
eurjchem-2413	346	18	s6	s6	PROPN
eurjchem-2413	346	19	have	have	AUX
eurjchem-2413	346	20	shown	show	VERB
eurjchem-2413	346	21	that	that	SCONJ
eurjchem-2413	346	22	the	the	DET
eurjchem-2413	346	23	two	two	NUM
eurjchem-2413	346	24	molecules	molecule	NOUN
eurjchem-2413	346	25	(	(	PUNCT
eurjchem-2413	346	26	h53av	h53av	NOUN
eurjchem-2413	346	27	and	and	CCONJ
eurjchem-2413	346	28	h53bb	h53bb	NOUN
eurjchem-2413	346	29	)	)	PUNCT
eurjchem-2413	346	30	have	have	VERB
eurjchem-2413	346	31	moderate	moderate	ADJ
eurjchem-2413	346	32	absorptivity	absorptivity	NOUN
eurjchem-2413	346	33	,	,	PUNCT
eurjchem-2413	346	34	while	while	SCONJ
eurjchem-2413	346	35	h53y	h53y	PROPN
eurjchem-2413	346	36	has	have	VERB
eurjchem-2413	346	37	high	high	ADJ
eurjchem-2413	346	38	absorptivity	absorptivity	NOUN
eurjchem-2413	346	39	toward	toward	ADP
eurjchem-2413	346	40	the	the	DET
eurjchem-2413	346	41	central	central	ADJ
eurjchem-2413	346	42	nervous	nervous	ADJ
eurjchem-2413	346	43	system	system	NOUN
eurjchem-2413	346	44	.	.	PUNCT
eurjchem-2413	347	1	in	in	ADP
eurjchem-2413	347	2	evaluating	evaluate	VERB
eurjchem-2413	347	3	the	the	DET
eurjchem-2413	347	4	toxicity	toxicity	NOUN
eurjchem-2413	347	5	for	for	ADP
eurjchem-2413	347	6	the	the	DET
eurjchem-2413	347	7	designed	design	VERB
eurjchem-2413	347	8	compounds	compound	NOUN
eurjchem-2413	347	9	,	,	PUNCT
eurjchem-2413	347	10	all	all	DET
eurjchem-2413	347	11	molecules	molecule	NOUN
eurjchem-2413	347	12	were	be	AUX
eurjchem-2413	347	13	devoid	devoid	ADJ
eurjchem-2413	347	14	of	of	ADP
eurjchem-2413	347	15	important	important	ADJ
eurjchem-2413	347	16	organ	organ	NOUN
eurjchem-2413	347	17	toxicities	toxicity	NOUN
eurjchem-2413	347	18	like	like	ADP
eurjchem-2413	347	19	mutagenicity	mutagenicity	NOUN
eurjchem-2413	347	20	,	,	PUNCT
eurjchem-2413	347	21	tumorogenicity	tumorogenicity	NOUN
eurjchem-2413	347	22	,	,	PUNCT
eurjchem-2413	347	23	irritant	irritant	VERB
eurjchem-2413	347	24	,	,	PUNCT
eurjchem-2413	347	25	and	and	CCONJ
eurjchem-2413	347	26	reproductive	reproductive	ADJ
eurjchem-2413	347	27	effects	effect	NOUN
eurjchem-2413	347	28	.	.	PUNCT
eurjchem-2413	348	1	topological	topological	ADJ
eurjchem-2413	348	2	polar	polar	ADJ
eurjchem-2413	348	3	surface	surface	NOUN
eurjchem-2413	348	4	area	area	NOUN
eurjchem-2413	348	5	(	(	PUNCT
eurjchem-2413	348	6	tpsa	tpsa	PROPN
eurjchem-2413	348	7	)	)	PUNCT
eurjchem-2413	348	8	indicates	indicate	VERB
eurjchem-2413	348	9	drug	drug	NOUN
eurjchem-2413	348	10	permeability	permeability	NOUN
eurjchem-2413	348	11	and	and	CCONJ
eurjchem-2413	348	12	is	be	AUX
eurjchem-2413	348	13	an	an	DET
eurjchem-2413	348	14	important	important	ADJ
eurjchem-2413	348	15	parameter	parameter	NOUN
eurjchem-2413	348	16	for	for	ADP
eurjchem-2413	348	17	oral	oral	ADJ
eurjchem-2413	348	18	absorption	absorption	NOUN
eurjchem-2413	348	19	and	and	CCONJ
eurjchem-2413	348	20	cns	cns	NOUN
eurjchem-2413	348	21	penetration	penetration	NOUN
eurjchem-2413	348	22	.	.	PUNCT
eurjchem-2413	349	1	the	the	DET
eurjchem-2413	349	2	designed	design	VERB
eurjchem-2413	349	3	molecules	molecule	NOUN
eurjchem-2413	349	4	were	be	AUX
eurjchem-2413	349	5	within	within	ADP
eurjchem-2413	349	6	the	the	DET
eurjchem-2413	349	7	range	range	NOUN
eurjchem-2413	349	8	of	of	ADP
eurjchem-2413	349	9	not	not	PART
eurjchem-2413	349	10	exceeding	exceed	VERB
eurjchem-2413	349	11	140	140	NUM
eurjchem-2413	349	12	å2	å2	NOUN
eurjchem-2413	349	13	.	.	PUNCT
eurjchem-2413	350	1	furthermore	furthermore	ADV
eurjchem-2413	350	2	,	,	PUNCT
eurjchem-2413	350	3	their	their	PRON
eurjchem-2413	350	4	drug	drug	NOUN
eurjchem-2413	350	5	score	score	NOUN
eurjchem-2413	350	6	values	value	NOUN
eurjchem-2413	350	7	ranged	range	VERB
eurjchem-2413	350	8	from	from	ADP
eurjchem-2413	350	9	0.16	0.16	NUM
eurjchem-2413	350	10	to	to	ADP
eurjchem-2413	350	11	0.37	0.37	NUM
eurjchem-2413	350	12	.	.	PUNCT
eurjchem-2413	351	1	3.7	3.7	NUM
eurjchem-2413	351	2	.	.	PUNCT
eurjchem-2413	352	1	dft	dft	VERB
eurjchem-2413	352	2	analysis	analysis	NOUN
eurjchem-2413	352	3	the	the	DET
eurjchem-2413	352	4	chemical	chemical	NOUN
eurjchem-2413	352	5	reactivity	reactivity	NOUN
eurjchem-2413	352	6	and	and	CCONJ
eurjchem-2413	352	7	kinetic	kinetic	ADJ
eurjchem-2413	352	8	stability	stability	NOUN
eurjchem-2413	352	9	of	of	ADP
eurjchem-2413	352	10	the	the	DET
eurjchem-2413	352	11	compound	compound	NOUN
eurjchem-2413	352	12	depend	depend	VERB
eurjchem-2413	352	13	on	on	ADP
eurjchem-2413	352	14	the	the	DET
eurjchem-2413	352	15	frontier	frontier	NOUN
eurjchem-2413	352	16	molecular	molecular	ADJ
eurjchem-2413	352	17	orbitals	orbital	NOUN
eurjchem-2413	352	18	of	of	ADP
eurjchem-2413	352	19	homo	homo	NOUN
eurjchem-2413	352	20	and	and	CCONJ
eurjchem-2413	352	21	lumo	lumo	NOUN
eurjchem-2413	353	1	[	[	X
eurjchem-2413	353	2	41	41	NUM
eurjchem-2413	353	3	]	]	PUNCT
eurjchem-2413	353	4	.	.	PUNCT
eurjchem-2413	354	1	the	the	DET
eurjchem-2413	354	2	energies	energy	NOUN
eurjchem-2413	354	3	between	between	ADP
eurjchem-2413	354	4	the	the	DET
eurjchem-2413	354	5	molecular	molecular	ADJ
eurjchem-2413	354	6	orbitals	orbital	NOUN
eurjchem-2413	354	7	(	(	PUNCT
eurjchem-2413	354	8	homo	homo	NOUN
eurjchem-2413	354	9	and	and	CCONJ
eurjchem-2413	354	10	lumo	lumo	NOUN
eurjchem-2413	354	11	)	)	PUNCT
eurjchem-2413	354	12	were	be	AUX
eurjchem-2413	354	13	calculated	calculate	VERB
eurjchem-2413	354	14	,	,	PUNCT
eurjchem-2413	354	15	listed	list	VERB
eurjchem-2413	354	16	in	in	ADP
eurjchem-2413	354	17	table	table	NOUN
eurjchem-2413	354	18	s8	s8	NOUN
eurjchem-2413	354	19	.	.	PUNCT
eurjchem-2413	355	1	the	the	DET
eurjchem-2413	355	2	homo	homo	NOUN
eurjchem-2413	355	3	and	and	CCONJ
eurjchem-2413	355	4	lumo	lumo	NOUN
eurjchem-2413	355	5	energies	energy	NOUN
eurjchem-2413	355	6	describe	describe	VERB
eurjchem-2413	355	7	the	the	DET
eurjchem-2413	355	8	electron	electron	NOUN
eurjchem-2413	355	9	-	-	PUNCT
eurjchem-2413	355	10	donating	donate	VERB
eurjchem-2413	355	11	and	and	CCONJ
eurjchem-2413	355	12	accepting	accept	VERB
eurjchem-2413	355	13	abilities	ability	NOUN
eurjchem-2413	355	14	of	of	ADP
eurjchem-2413	355	15	the	the	DET
eurjchem-2413	355	16	molecules	molecule	NOUN
eurjchem-2413	355	17	,	,	PUNCT
eurjchem-2413	355	18	respectively	respectively	ADV
eurjchem-2413	355	19	.	.	PUNCT
eurjchem-2413	356	1	the	the	DET
eurjchem-2413	356	2	gap	gap	NOUN
eurjchem-2413	356	3	between	between	ADP
eurjchem-2413	356	4	them	they	PRON
eurjchem-2413	356	5	,	,	PUNCT
eurjchem-2413	356	6	referred	refer	VERB
eurjchem-2413	356	7	to	to	ADP
eurjchem-2413	356	8	as	as	ADP
eurjchem-2413	356	9	the	the	DET
eurjchem-2413	356	10	orbital	orbital	ADJ
eurjchem-2413	356	11	energy	energy	NOUN
eurjchem-2413	356	12	band	band	NOUN
eurjchem-2413	356	13	gap	gap	NOUN
eurjchem-2413	356	14	(	(	PUNCT
eurjchem-2413	356	15	δehl	δehl	NOUN
eurjchem-2413	356	16	)	)	PUNCT
eurjchem-2413	356	17	,	,	PUNCT
eurjchem-2413	356	18	plays	play	VERB
eurjchem-2413	356	19	a	a	DET
eurjchem-2413	356	20	vital	vital	ADJ
eurjchem-2413	356	21	role	role	NOUN
eurjchem-2413	356	22	in	in	ADP
eurjchem-2413	356	23	determining	determine	VERB
eurjchem-2413	356	24	the	the	DET
eurjchem-2413	356	25	electron	electron	NOUN
eurjchem-2413	356	26	transportation	transportation	NOUN
eurjchem-2413	356	27	capacity	capacity	NOUN
eurjchem-2413	356	28	of	of	ADP
eurjchem-2413	356	29	the	the	DET
eurjchem-2413	356	30	molecule	molecule	NOUN
eurjchem-2413	356	31	.	.	PUNCT
eurjchem-2413	357	1	a	a	DET
eurjchem-2413	357	2	larger	large	ADJ
eurjchem-2413	357	3	gap	gap	NOUN
eurjchem-2413	357	4	alludes	allude	VERB
eurjchem-2413	357	5	to	to	ADP
eurjchem-2413	357	6	the	the	DET
eurjchem-2413	357	7	fact	fact	NOUN
eurjchem-2413	357	8	that	that	SCONJ
eurjchem-2413	357	9	the	the	DET
eurjchem-2413	357	10	molecule	molecule	NOUN
eurjchem-2413	357	11	is	be	AUX
eurjchem-2413	357	12	chemically	chemically	ADV
eurjchem-2413	357	13	hard	hard	ADJ
eurjchem-2413	357	14	,	,	PUNCT
eurjchem-2413	357	15	stable	stable	ADJ
eurjchem-2413	357	16	,	,	PUNCT
eurjchem-2413	357	17	and	and	CCONJ
eurjchem-2413	357	18	unreactive	unreactive	ADJ
eurjchem-2413	357	19	,	,	PUNCT
eurjchem-2413	357	20	while	while	SCONJ
eurjchem-2413	357	21	a	a	DET
eurjchem-2413	357	22	molecule	molecule	NOUN
eurjchem-2413	357	23	with	with	ADP
eurjchem-2413	357	24	a	a	DET
eurjchem-2413	357	25	smaller	small	ADJ
eurjchem-2413	357	26	orbital	orbital	ADJ
eurjchem-2413	357	27	energy	energy	NOUN
eurjchem-2413	357	28	gap	gap	NOUN
eurjchem-2413	357	29	is	be	AUX
eurjchem-2413	357	30	soft	soft	ADJ
eurjchem-2413	357	31	,	,	PUNCT
eurjchem-2413	357	32	unstable	unstable	ADJ
eurjchem-2413	357	33	,	,	PUNCT
eurjchem-2413	357	34	and	and	CCONJ
eurjchem-2413	357	35	reactive	reactive	ADJ
eurjchem-2413	357	36	[	[	X
eurjchem-2413	357	37	41	41	NUM
eurjchem-2413	357	38	]	]	PUNCT
eurjchem-2413	357	39	.	.	PUNCT
eurjchem-2413	358	1	it	it	PRON
eurjchem-2413	358	2	was	be	AUX
eurjchem-2413	358	3	found	find	VERB
eurjchem-2413	358	4	from	from	ADP
eurjchem-2413	358	5	the	the	DET
eurjchem-2413	358	6	table	table	NOUN
eurjchem-2413	358	7	s8	s8	NOUN
eurjchem-2413	358	8	that	that	PRON
eurjchem-2413	358	9	the	the	DET
eurjchem-2413	358	10	δehl	δehl	NOUN
eurjchem-2413	358	11	for	for	ADP
eurjchem-2413	358	12	the	the	DET
eurjchem-2413	358	13	compounds	compound	NOUN
eurjchem-2413	358	14	studied	study	VERB
eurjchem-2413	358	15	ranged	range	VERB
eurjchem-2413	358	16	from	from	ADP
eurjchem-2413	358	17	3.1	3.1	NUM
eurjchem-2413	358	18	to	to	ADP
eurjchem-2413	358	19	3.8	3.8	NUM
eurjchem-2413	358	20	ev	ev	NOUN
eurjchem-2413	358	21	,	,	PUNCT
eurjchem-2413	358	22	in	in	ADP
eurjchem-2413	358	23	which	which	PRON
eurjchem-2413	358	24	h53y	h53y	PRON
eurjchem-2413	358	25	was	be	AUX
eurjchem-2413	358	26	the	the	DET
eurjchem-2413	358	27	lowest	low	ADJ
eurjchem-2413	358	28	(	(	PUNCT
eurjchem-2413	358	29	3.15	3.15	NUM
eurjchem-2413	358	30	ev	ev	NOUN
eurjchem-2413	358	31	)	)	PUNCT
eurjchem-2413	358	32	(	(	PUNCT
eurjchem-2413	358	33	figure	figure	NOUN
eurjchem-2413	358	34	11	11	NUM
eurjchem-2413	358	35	)	)	PUNCT
eurjchem-2413	358	36	.	.	PUNCT
eurjchem-2413	359	1	hence	hence	ADV
eurjchem-2413	359	2	,	,	PUNCT
eurjchem-2413	359	3	it	it	PRON
eurjchem-2413	359	4	was	be	AUX
eurjchem-2413	359	5	considered	consider	VERB
eurjchem-2413	359	6	the	the	DET
eurjchem-2413	359	7	softest	soft	ADJ
eurjchem-2413	359	8	molecule	molecule	NOUN
eurjchem-2413	359	9	among	among	ADP
eurjchem-2413	359	10	them	they	PRON
eurjchem-2413	359	11	,	,	PUNCT
eurjchem-2413	359	12	being	be	AUX
eurjchem-2413	359	13	both	both	PRON
eurjchem-2413	359	14	highly	highly	ADV
eurjchem-2413	359	15	polarizable	polarizable	ADJ
eurjchem-2413	359	16	as	as	ADV
eurjchem-2413	359	17	well	well	ADV
eurjchem-2413	359	18	as	as	ADP
eurjchem-2413	359	19	highly	highly	ADV
eurjchem-2413	359	20	reactive	reactive	ADJ
eurjchem-2413	359	21	.	.	PUNCT
eurjchem-2413	360	1	h53y	h53y	PROPN
eurjchem-2413	360	2	was	be	AUX
eurjchem-2413	360	3	found	find	VERB
eurjchem-2413	360	4	to	to	PART
eurjchem-2413	360	5	have	have	VERB
eurjchem-2413	360	6	the	the	DET
eurjchem-2413	360	7	highest	high	ADJ
eurjchem-2413	360	8	dipole	dipole	NOUN
eurjchem-2413	360	9	moment	moment	NOUN
eurjchem-2413	360	10	value	value	NOUN
eurjchem-2413	360	11	of	of	ADP
eurjchem-2413	360	12	7.94	7.94	NUM
eurjchem-2413	360	13	debye	debye	NOUN
eurjchem-2413	360	14	,	,	PUNCT
eurjchem-2413	360	15	which	which	PRON
eurjchem-2413	360	16	indicates	indicate	VERB
eurjchem-2413	360	17	a	a	DET
eurjchem-2413	360	18	better	well	ADJ
eurjchem-2413	360	19	tendency	tendency	NOUN
eurjchem-2413	360	20	to	to	PART
eurjchem-2413	360	21	participate	participate	VERB
eurjchem-2413	360	22	in	in	ADP
eurjchem-2413	360	23	strong	strong	ADJ
eurjchem-2413	360	24	intermolecular	intermolecular	ADJ
eurjchem-2413	360	25	interactions	interaction	NOUN
eurjchem-2413	360	26	.	.	PUNCT
eurjchem-2413	361	1	the	the	DET
eurjchem-2413	361	2	softness	softness	ADJ
eurjchem-2413	361	3	parameter	parameter	NOUN
eurjchem-2413	361	4	,	,	PUNCT
eurjchem-2413	361	5	which	which	PRON
eurjchem-2413	361	6	is	be	AUX
eurjchem-2413	361	7	a	a	DET
eurjchem-2413	361	8	characteristic	characteristic	NOUN
eurjchem-2413	361	9	of	of	ADP
eurjchem-2413	361	10	the	the	DET
eurjchem-2413	361	11	chemical	chemical	NOUN
eurjchem-2413	361	12	reactivity	reactivity	NOUN
eurjchem-2413	361	13	of	of	ADP
eurjchem-2413	361	14	the	the	DET
eurjchem-2413	361	15	molecule	molecule	NOUN
eurjchem-2413	361	16	,	,	PUNCT
eurjchem-2413	361	17	and	and	CCONJ
eurjchem-2413	361	18	the	the	DET
eurjchem-2413	361	19	inverse	inverse	ADJ
eurjchem-2413	361	20	values	value	NOUN
eurjchem-2413	361	21	of	of	ADP
eurjchem-2413	361	22	the	the	DET
eurjchem-2413	361	23	hardness	hardness	NOUN
eurjchem-2413	361	24	.	.	PUNCT
eurjchem-2413	362	1	the	the	DET
eurjchem-2413	362	2	chemical	chemical	ADJ
eurjchem-2413	362	3	softness	softness	NOUN
eurjchem-2413	362	4	of	of	ADP
eurjchem-2413	362	5	the	the	DET
eurjchem-2413	362	6	designed	design	VERB
eurjchem-2413	362	7	compounds	compound	NOUN
eurjchem-2413	362	8	was	be	AUX
eurjchem-2413	362	9	found	find	VERB
eurjchem-2413	362	10	to	to	PART
eurjchem-2413	362	11	be	be	AUX
eurjchem-2413	362	12	between	between	ADP
eurjchem-2413	362	13	0.53	0.53	NUM
eurjchem-2413	362	14	and	and	CCONJ
eurjchem-2413	362	15	0.63	0.63	NUM
eurjchem-2413	362	16	ev-1	ev-1	X
eurjchem-2413	362	17	,	,	PUNCT
eurjchem-2413	362	18	while	while	SCONJ
eurjchem-2413	362	19	the	the	DET
eurjchem-2413	362	20	chemical	chemical	NOUN
eurjchem-2413	362	21	hardness	hardness	NOUN
eurjchem-2413	362	22	was	be	AUX
eurjchem-2413	362	23	found	find	VERB
eurjchem-2413	362	24	to	to	PART
eurjchem-2413	362	25	be	be	AUX
eurjchem-2413	362	26	between	between	ADP
eurjchem-2413	362	27	1.58	1.58	NUM
eurjchem-2413	362	28	and	and	CCONJ
eurjchem-2413	362	29	1.89	1.89	NUM
eurjchem-2413	362	30	ev	ev	NOUN
eurjchem-2413	362	31	.	.	PROPN
eurjchem-2413	362	32	4	4	NUM
eurjchem-2413	362	33	.	.	PUNCT
eurjchem-2413	363	1	conclusions	conclusion	NOUN
eurjchem-2413	363	2	in	in	ADP
eurjchem-2413	363	3	this	this	DET
eurjchem-2413	363	4	present	present	ADJ
eurjchem-2413	363	5	study	study	NOUN
eurjchem-2413	363	6	,	,	PUNCT
eurjchem-2413	363	7	the	the	DET
eurjchem-2413	363	8	qsar	qsar	PROPN
eurjchem-2413	363	9	study	study	NOUN
eurjchem-2413	363	10	confirmed	confirm	VERB
eurjchem-2413	363	11	that	that	SCONJ
eurjchem-2413	363	12	the	the	DET
eurjchem-2413	363	13	model	model	NOUN
eurjchem-2413	363	14	with	with	ADP
eurjchem-2413	363	15	two	two	NUM
eurjchem-2413	363	16	descriptors	descriptor	NOUN
eurjchem-2413	363	17	(	(	PUNCT
eurjchem-2413	363	18	minhbint4	minhbint4	X
eurjchem-2413	363	19	and	and	CCONJ
eurjchem-2413	363	20	wlambdal.unity	wlambdal.unity	NOUN
eurjchem-2413	363	21	)	)	PUNCT
eurjchem-2413	363	22	was	be	AUX
eurjchem-2413	363	23	found	find	VERB
eurjchem-2413	363	24	to	to	PART
eurjchem-2413	363	25	be	be	AUX
eurjchem-2413	363	26	robust	robust	ADJ
eurjchem-2413	363	27	and	and	CCONJ
eurjchem-2413	363	28	stable	stable	ADJ
eurjchem-2413	363	29	and	and	CCONJ
eurjchem-2413	363	30	successfully	successfully	ADV
eurjchem-2413	363	31	predicted	predict	VERB
eurjchem-2413	363	32	the	the	DET
eurjchem-2413	363	33	pic50	pic50	ADJ
eurjchem-2413	363	34	values	value	NOUN
eurjchem-2413	363	35	associated	associate	VERB
eurjchem-2413	363	36	with	with	ADP
eurjchem-2413	363	37	anticancer	anticancer	NOUN
eurjchem-2413	363	38	activity	activity	NOUN
eurjchem-2413	363	39	.	.	PUNCT
eurjchem-2413	364	1	the	the	DET
eurjchem-2413	364	2	mlr	mlr	NOUN
eurjchem-2413	364	3	approach	approach	NOUN
eurjchem-2413	364	4	in	in	ADP
eurjchem-2413	364	5	the	the	DET
eurjchem-2413	364	6	qsarins	qsarin	NOUN
eurjchem-2413	364	7	suite	suite	NOUN
eurjchem-2413	364	8	was	be	AUX
eurjchem-2413	364	9	used	use	VERB
eurjchem-2413	364	10	to	to	PART
eurjchem-2413	364	11	develop	develop	VERB
eurjchem-2413	364	12	the	the	DET
eurjchem-2413	364	13	best	good	ADJ
eurjchem-2413	364	14	model	model	NOUN
eurjchem-2413	364	15	equation	equation	NOUN
eurjchem-2413	364	16	using	use	VERB
eurjchem-2413	364	17	molecular	molecular	ADJ
eurjchem-2413	364	18	descriptors	descriptor	NOUN
eurjchem-2413	364	19	of	of	ADP
eurjchem-2413	364	20	benzofuran	benzofuran	ADJ
eurjchem-2413	364	21	and	and	CCONJ
eurjchem-2413	364	22	indole	indole	ADJ
eurjchem-2413	364	23	derivatives	derivative	NOUN
eurjchem-2413	364	24	,	,	PUNCT
eurjchem-2413	364	25	calculated	calculate	VERB
eurjchem-2413	364	26	by	by	ADP
eurjchem-2413	364	27	padel	padel	ADJ
eurjchem-2413	364	28	software	software	NOUN
eurjchem-2413	364	29	.	.	PUNCT
eurjchem-2413	365	1	the	the	DET
eurjchem-2413	365	2	oecd	oecd	PROPN
eurjchem-2413	365	3	principles	principle	NOUN
eurjchem-2413	365	4	were	be	AUX
eurjchem-2413	365	5	successfully	successfully	ADV
eurjchem-2413	365	6	followed	follow	VERB
eurjchem-2413	365	7	to	to	PART
eurjchem-2413	365	8	design	design	VERB
eurjchem-2413	365	9	and	and	CCONJ
eurjchem-2413	365	10	select	select	VERB
eurjchem-2413	365	11	new	new	ADJ
eurjchem-2413	365	12	compounds	compound	NOUN
eurjchem-2413	365	13	for	for	ADP
eurjchem-2413	365	14	anticancer	anticancer	NOUN
eurjchem-2413	365	15	drugs	drug	NOUN
eurjchem-2413	365	16	with	with	ADP
eurjchem-2413	365	17	robustness	robustness	NOUN
eurjchem-2413	365	18	,	,	PUNCT
eurjchem-2413	365	19	stability	stability	NOUN
eurjchem-2413	365	20	,	,	PUNCT
eurjchem-2413	365	21	and	and	CCONJ
eurjchem-2413	365	22	good	good	ADJ
eurjchem-2413	365	23	predictive	predictive	ADJ
eurjchem-2413	365	24	power	power	NOUN
eurjchem-2413	365	25	of	of	ADP
eurjchem-2413	365	26	r2	r2	PROPN
eurjchem-2413	365	27	=	=	SYM
eurjchem-2413	365	28	0.9328	0.9328	NUM
eurjchem-2413	365	29	,	,	PUNCT
eurjchem-2413	365	30	q2loo	q2loo	PROPN
eurjchem-2413	365	31	=	=	SYM
eurjchem-2413	365	32	0.9212	0.9212	NUM
eurjchem-2413	365	33	,	,	PUNCT
eurjchem-2413	365	34	q2lmo	q2lmo	X
eurjchem-2413	365	35	=	=	SYM
eurjchem-2413	365	36	0.9187	0.9187	NUM
eurjchem-2413	365	37	,	,	PUNCT
eurjchem-2413	365	38	and	and	CCONJ
eurjchem-2413	365	39	r2ext	r2ext	ADP
eurjchem-2413	366	1	=	=	NOUN
eurjchem-2413	366	2	0.929	0.929	NUM
eurjchem-2413	366	3	,	,	PUNCT
eurjchem-2413	366	4	respectively	respectively	ADV
eurjchem-2413	366	5	.	.	PUNCT
eurjchem-2413	367	1	in	in	ADP
eurjchem-2413	367	2	addition	addition	NOUN
eurjchem-2413	367	3	,	,	PUNCT
eurjchem-2413	367	4	none	none	NOUN
eurjchem-2413	367	5	of	of	ADP
eurjchem-2413	367	6	the	the	DET
eurjchem-2413	367	7	compounds	compound	NOUN
eurjchem-2413	367	8	were	be	AUX
eurjchem-2413	367	9	found	find	VERB
eurjchem-2413	367	10	to	to	PART
eurjchem-2413	367	11	be	be	AUX
eurjchem-2413	367	12	outliers	outlier	NOUN
eurjchem-2413	367	13	in	in	ADP
eurjchem-2413	367	14	the	the	DET
eurjchem-2413	367	15	williams	williams	PROPN
eurjchem-2413	367	16	plot	plot	PROPN
eurjchem-2413	367	17	.	.	PUNCT
eurjchem-2413	368	1	the	the	DET
eurjchem-2413	368	2	compound	compound	NOUN
eurjchem-2413	368	3	h53	h53	PROPN
eurjchem-2413	368	4	from	from	ADP
eurjchem-2413	368	5	the	the	DET
eurjchem-2413	368	6	original	original	ADJ
eurjchem-2413	368	7	data	datum	NOUN
eurjchem-2413	368	8	set	set	VERB
eurjchem-2413	368	9	was	be	AUX
eurjchem-2413	368	10	set	set	VERB
eurjchem-2413	368	11	as	as	ADP
eurjchem-2413	368	12	a	a	DET
eurjchem-2413	368	13	reference	reference	NOUN
eurjchem-2413	368	14	in	in	ADP
eurjchem-2413	368	15	the	the	DET
eurjchem-2413	368	16	molecular	molecular	ADJ
eurjchem-2413	368	17	docking	docking	NOUN
eurjchem-2413	368	18	.	.	PUNCT
eurjchem-2413	369	1	finally	finally	ADV
eurjchem-2413	369	2	,	,	PUNCT
eurjchem-2413	369	3	three	three	NUM
eurjchem-2413	369	4	designed	design	VERB
eurjchem-2413	369	5	compounds	compound	NOUN
eurjchem-2413	369	6	(	(	PUNCT
eurjchem-2413	369	7	h53av	h53av	X
eurjchem-2413	369	8	,	,	PUNCT
eurjchem-2413	369	9	h53bb	h53bb	PROPN
eurjchem-2413	369	10	,	,	PUNCT
eurjchem-2413	369	11	and	and	CCONJ
eurjchem-2413	369	12	h53y	h53y	NOUN
eurjchem-2413	369	13	)	)	PUNCT
eurjchem-2413	369	14	with	with	ADP
eurjchem-2413	369	15	predicted	predict	VERB
eurjchem-2413	369	16	pic50	pic50	ADJ
eurjchem-2413	369	17	values	value	NOUN
eurjchem-2413	369	18	greater	great	ADJ
eurjchem-2413	369	19	than	than	ADP
eurjchem-2413	369	20	10	10	NUM
eurjchem-2413	369	21	were	be	AUX
eurjchem-2413	369	22	found	find	VERB
eurjchem-2413	369	23	to	to	PART
eurjchem-2413	369	24	be	be	AUX
eurjchem-2413	369	25	the	the	DET
eurjchem-2413	369	26	best	good	ADJ
eurjchem-2413	369	27	due	due	ADJ
eurjchem-2413	369	28	to	to	ADP
eurjchem-2413	369	29	better	well	ADJ
eurjchem-2413	369	30	binding	bind	VERB
eurjchem-2413	369	31	activity	activity	NOUN
eurjchem-2413	369	32	,	,	PUNCT
eurjchem-2413	369	33	as	as	ADV
eurjchem-2413	369	34	well	well	ADV
eurjchem-2413	369	35	as	as	ADP
eurjchem-2413	369	36	pharmacological	pharmacological	ADJ
eurjchem-2413	369	37	properties	property	NOUN
eurjchem-2413	369	38	,	,	PUNCT
eurjchem-2413	369	39	modified	modify	VERB
eurjchem-2413	369	40	by	by	ADP
eurjchem-2413	369	41	the	the	DET
eurjchem-2413	369	42	rational	rational	ADJ
eurjchem-2413	369	43	drug	drug	NOUN
eurjchem-2413	369	44	design	design	NOUN
eurjchem-2413	369	45	of	of	ADP
eurjchem-2413	369	46	the	the	DET
eurjchem-2413	369	47	reference	reference	NOUN
eurjchem-2413	369	48	molecule	molecule	NOUN
eurjchem-2413	369	49	.	.	PUNCT
eurjchem-2413	370	1	therefore	therefore	ADV
eurjchem-2413	370	2	,	,	PUNCT
eurjchem-2413	370	3	these	these	DET
eurjchem-2413	370	4	three	three	NUM
eurjchem-2413	370	5	molecules	molecule	NOUN
eurjchem-2413	370	6	could	could	AUX
eurjchem-2413	370	7	be	be	AUX
eurjchem-2413	370	8	exploited	exploit	VERB
eurjchem-2413	370	9	as	as	ADP
eurjchem-2413	370	10	the	the	DET
eurjchem-2413	370	11	most	most	ADV
eurjchem-2413	370	12	promising	promising	ADJ
eurjchem-2413	370	13	inhibitors	inhibitor	NOUN
eurjchem-2413	370	14	in	in	ADP
eurjchem-2413	370	15	in	in	ADP
eurjchem-2413	370	16	vitro	vitro	X
eurjchem-2413	370	17	and	and	CCONJ
eurjchem-2413	370	18	in	in	ADP
eurjchem-2413	370	19	vivo	vivo	ADJ
eurjchem-2413	370	20	experiments	experiment	NOUN
eurjchem-2413	370	21	against	against	ADP
eurjchem-2413	370	22	the	the	DET
eurjchem-2413	370	23	human	human	ADJ
eurjchem-2413	370	24	ezh2	ezh2	NOUN
eurjchem-2413	370	25	target	target	NOUN
eurjchem-2413	370	26	.	.	PUNCT
eurjchem-2413	371	1	acknowledgements	acknowledgement	NOUN
eurjchem-2413	371	2	kaushik	kaushik	PROPN
eurjchem-2413	371	3	sarkar	sarkar	PROPN
eurjchem-2413	371	4	is	be	AUX
eurjchem-2413	371	5	grateful	grateful	ADJ
eurjchem-2413	371	6	to	to	ADP
eurjchem-2413	371	7	university	university	NOUN
eurjchem-2413	371	8	grants	grant	NOUN
eurjchem-2413	371	9	commission	commission	PROPN
eurjchem-2413	371	10	(	(	PUNCT
eurjchem-2413	371	11	ugc	ugc	PROPN
eurjchem-2413	371	12	)	)	PUNCT
eurjchem-2413	371	13	,	,	PUNCT
eurjchem-2413	371	14	new	new	ADJ
eurjchem-2413	371	15	delhi	delhi	PROPN
eurjchem-2413	371	16	,	,	PUNCT
eurjchem-2413	371	17	for	for	ADP
eurjchem-2413	371	18	the	the	DET
eurjchem-2413	371	19	net	net	ADJ
eurjchem-2413	371	20	-	-	PUNCT
eurjchem-2413	371	21	jrf	jrf	PROPN
eurjchem-2413	371	22	fellowship	fellowship	NOUN
eurjchem-2413	371	23	and	and	CCONJ
eurjchem-2413	371	24	rajesh	rajesh	PROPN
eurjchem-2413	371	25	kumar	kumar	PROPN
eurjchem-2413	371	26	das	das	PROPN
eurjchem-2413	371	27	is	be	AUX
eurjchem-2413	371	28	grateful	grateful	ADJ
eurjchem-2413	371	29	to	to	ADP
eurjchem-2413	371	30	university	university	NOUN
eurjchem-2413	371	31	grants	grant	NOUN
eurjchem-2413	371	32	commission	commission	PROPN
eurjchem-2413	371	33	,	,	PUNCT
eurjchem-2413	371	34	new	new	ADJ
eurjchem-2413	371	35	delhi	delhi	PROPN
eurjchem-2413	371	36	,	,	PUNCT
eurjchem-2413	371	37	for	for	ADP
eurjchem-2413	371	38	the	the	DET
eurjchem-2413	371	39	project	project	NOUN
eurjchem-2413	371	40	f.30	f.30	NOUN
eurjchem-2413	371	41	-	-	NOUN
eurjchem-2413	371	42	515/2020(bsr	515/2020(bsr	NUM
eurjchem-2413	371	43	)	)	PUNCT
eurjchem-2413	371	44	,	,	PUNCT
eurjchem-2413	371	45	12.02.2020	12.02.2020	X
eurjchem-2413	371	46	,	,	PUNCT
eurjchem-2413	371	47	f.d	f.d	PROPN
eurjchem-2413	371	48	.	.	PROPN
eurjchem-2413	371	49	diary	diary	PROPN
eurjchem-2413	372	1	no	no	INTJ
eurjchem-2413	372	2	.	.	PUNCT
eurjchem-2413	373	1	9719	9719	NUM
eurjchem-2413	373	2	,	,	PUNCT
eurjchem-2413	373	3	23.01.2020	23.01.2020	NUM
eurjchem-2413	373	4	.	.	PUNCT
eurjchem-2413	374	1	the	the	DET
eurjchem-2413	374	2	authors	author	NOUN
eurjchem-2413	374	3	thank	thank	VERB
eurjchem-2413	374	4	the	the	DET
eurjchem-2413	374	5	highperformance	highperformance	NOUN
eurjchem-2413	374	6	computing	computing	NOUN
eurjchem-2413	374	7	(	(	PUNCT
eurjchem-2413	374	8	hpc	hpc	NOUN
eurjchem-2413	374	9	)	)	PUNCT
eurjchem-2413	374	10	cluster	cluster	NOUN
eurjchem-2413	374	11	of	of	ADP
eurjchem-2413	374	12	the	the	DET
eurjchem-2413	374	13	university	university	NOUN
eurjchem-2413	374	14	of	of	ADP
eurjchem-2413	374	15	north	north	PROPN
eurjchem-2413	374	16	bengal	bengal	PROPN
eurjchem-2413	374	17	for	for	ADP
eurjchem-2413	374	18	computational	computational	ADJ
eurjchem-2413	374	19	facilities	facility	NOUN
eurjchem-2413	374	20	,	,	PUNCT
eurjchem-2413	374	21	the	the	DET
eurjchem-2413	374	22	department	department	NOUN
eurjchem-2413	374	23	of	of	ADP
eurjchem-2413	374	24	chemistry	chemistry	NOUN
eurjchem-2413	374	25	for	for	ADP
eurjchem-2413	374	26	various	various	ADJ
eurjchem-2413	374	27	support	support	NOUN
eurjchem-2413	374	28	,	,	PUNCT
eurjchem-2413	374	29	and	and	CCONJ
eurjchem-2413	374	30	the	the	DET
eurjchem-2413	374	31	entire	entire	ADJ
eurjchem-2413	374	32	indian	indian	ADJ
eurjchem-2413	374	33	population	population	NOUN
eurjchem-2413	374	34	for	for	ADP
eurjchem-2413	374	35	giving	give	VERB
eurjchem-2413	374	36	the	the	DET
eurjchem-2413	374	37	golden	golden	ADJ
eurjchem-2413	374	38	opportunity	opportunity	NOUN
eurjchem-2413	374	39	to	to	PART
eurjchem-2413	374	40	do	do	AUX
eurjchem-2413	374	41	this	this	DET
eurjchem-2413	374	42	wonderful	wonderful	ADJ
eurjchem-2413	374	43	research	research	NOUN
eurjchem-2413	374	44	.	.	PUNCT
eurjchem-2413	375	1	disclosure	disclosure	NOUN
eurjchem-2413	375	2	statement	statement	NOUN
eurjchem-2413	375	3	conflict	conflict	NOUN
eurjchem-2413	375	4	of	of	ADP
eurjchem-2413	375	5	interest	interest	NOUN
eurjchem-2413	375	6	:	:	PUNCT
eurjchem-2413	375	7	the	the	DET
eurjchem-2413	375	8	authors	author	NOUN
eurjchem-2413	375	9	declare	declare	VERB
eurjchem-2413	375	10	that	that	SCONJ
eurjchem-2413	375	11	they	they	PRON
eurjchem-2413	375	12	have	have	VERB
eurjchem-2413	375	13	no	no	DET
eurjchem-2413	375	14	conflict	conflict	NOUN
eurjchem-2413	375	15	of	of	ADP
eurjchem-2413	375	16	interest	interest	NOUN
eurjchem-2413	375	17	.	.	PUNCT
eurjchem-2413	376	1	ethical	ethical	ADJ
eurjchem-2413	376	2	approval	approval	NOUN
eurjchem-2413	376	3	:	:	PUNCT
eurjchem-2413	377	1	all	all	DET
eurjchem-2413	377	2	ethical	ethical	ADJ
eurjchem-2413	377	3	guidelines	guideline	NOUN
eurjchem-2413	377	4	have	have	AUX
eurjchem-2413	377	5	been	be	AUX
eurjchem-2413	377	6	adhered	adhere	VERB
eurjchem-2413	377	7	to	to	ADP
eurjchem-2413	377	8	.	.	PUNCT
eurjchem-2413	378	1	sample	sample	NOUN
eurjchem-2413	378	2	availability	availability	NOUN
eurjchem-2413	378	3	:	:	PUNCT
eurjchem-2413	378	4	samples	sample	NOUN
eurjchem-2413	378	5	of	of	ADP
eurjchem-2413	378	6	the	the	DET
eurjchem-2413	378	7	compounds	compound	NOUN
eurjchem-2413	378	8	are	be	AUX
eurjchem-2413	378	9	available	available	ADJ
eurjchem-2413	378	10	from	from	ADP
eurjchem-2413	378	11	the	the	DET
eurjchem-2413	378	12	author	author	NOUN
eurjchem-2413	378	13	.	.	PUNCT
eurjchem-2413	379	1	credit	credit	NOUN
eurjchem-2413	379	2	authorship	authorship	NOUN
eurjchem-2413	379	3	contribution	contribution	NOUN
eurjchem-2413	379	4	statement	statement	NOUN
eurjchem-2413	379	5	conceptualization	conceptualization	NOUN
eurjchem-2413	379	6	:	:	PUNCT
eurjchem-2413	379	7	kaushik	kaushik	PROPN
eurjchem-2413	379	8	sarkar	sarkar	PROPN
eurjchem-2413	379	9	,	,	PUNCT
eurjchem-2413	379	10	rajesh	rajesh	PROPN
eurjchem-2413	379	11	kumar	kumar	PROPN
eurjchem-2413	379	12	das	das	PROPN
eurjchem-2413	379	13	;	;	PUNCT
eurjchem-2413	379	14	methodology	methodology	NOUN
eurjchem-2413	379	15	:	:	PUNCT
eurjchem-2413	379	16	kaushik	kaushik	PROPN
eurjchem-2413	379	17	sarkar	sarkar	PROPN
eurjchem-2413	379	18	,	,	PUNCT
eurjchem-2413	379	19	sraboni	sraboni	PROPN
eurjchem-2413	379	20	ghosh	ghosh	PROPN
eurjchem-2413	379	21	,	,	PUNCT
eurjchem-2413	379	22	rajesh	rajesh	PROPN
eurjchem-2413	379	23	kumar	kumar	PROPN
eurjchem-2413	379	24	das	das	PROPN
eurjchem-2413	379	25	;	;	PUNCT
eurjchem-2413	379	26	software	software	NOUN
eurjchem-2413	379	27	:	:	PUNCT
eurjchem-2413	379	28	kaushik	kaushik	PROPN
eurjchem-2413	379	29	sarkar	sarkar	PROPN
eurjchem-2413	379	30	,	,	PUNCT
eurjchem-2413	379	31	sraboni	sraboni	PROPN
eurjchem-2413	379	32	ghosh	ghosh	PROPN
eurjchem-2413	379	33	,	,	PUNCT
eurjchem-2413	379	34	rajesh	rajesh	PROPN
eurjchem-2413	379	35	kumar	kumar	PROPN
eurjchem-2413	379	36	das	das	PROPN
eurjchem-2413	379	37	;	;	PUNCT
eurjchem-2413	379	38	validation	validation	NOUN
eurjchem-2413	379	39	:	:	PUNCT
eurjchem-2413	379	40	kaushik	kaushik	PROPN
eurjchem-2413	379	41	sarkar	sarkar	PROPN
eurjchem-2413	379	42	,	,	PUNCT
eurjchem-2413	379	43	sraboni	sraboni	PROPN
eurjchem-2413	379	44	ghosh	ghosh	PROPN
eurjchem-2413	379	45	,	,	PUNCT
eurjchem-2413	379	46	rajesh	rajesh	PROPN
eurjchem-2413	379	47	kumar	kumar	PROPN
eurjchem-2413	379	48	das	das	PROPN
eurjchem-2413	379	49	analysis	analysis	NOUN
eurjchem-2413	379	50	:	:	PUNCT
eurjchem-2413	379	51	kaushik	kaushik	PROPN
eurjchem-2413	379	52	sarkar	sarkar	PROPN
eurjchem-2413	379	53	,	,	PUNCT
eurjchem-2413	379	54	rajesh	rajesh	PROPN
eurjchem-2413	379	55	kumar	kumar	PROPN
eurjchem-2413	379	56	das	das	PROPN
eurjchem-2413	379	57	;	;	PUNCT
eurjchem-2413	379	58	investigation	investigation	NOUN
eurjchem-2413	379	59	:	:	PUNCT
eurjchem-2413	379	60	kaushik	kaushik	PROPN
eurjchem-2413	379	61	sarkar	sarkar	PROPN
eurjchem-2413	379	62	,	,	PUNCT
eurjchem-2413	379	63	rajesh	rajesh	PROPN
eurjchem-2413	379	64	kumar	kumar	PROPN
eurjchem-2413	379	65	das	das	PROPN
eurjchem-2413	379	66	;	;	PUNCT
eurjchem-2413	379	67	data	datum	NOUN
eurjchem-2413	379	68	curation	curation	NOUN
eurjchem-2413	379	69	:	:	PUNCT
eurjchem-2413	379	70	kaushik	kaushik	PROPN
eurjchem-2413	379	71	sarkar	sarkar	PROPN
eurjchem-2413	379	72	,	,	PUNCT
eurjchem-2413	379	73	sraboni	sraboni	PROPN
eurjchem-2413	379	74	ghosh	ghosh	PROPN
eurjchem-2413	379	75	,	,	PUNCT
eurjchem-2413	379	76	rajesh	rajesh	PROPN
eurjchem-2413	379	77	kumar	kumar	PROPN
eurjchem-2413	379	78	das	das	PROPN
eurjchem-2413	379	79	;	;	PUNCT
eurjchem-2413	379	80	writing	write	VERB
eurjchem-2413	379	81	original	original	ADJ
eurjchem-2413	379	82	draft	draft	NOUN
eurjchem-2413	379	83	:	:	PUNCT
eurjchem-2413	379	84	kaushik	kaushik	PROPN
eurjchem-2413	379	85	sarkar	sarkar	PROPN
eurjchem-2413	379	86	,	,	PUNCT
eurjchem-2413	379	87	rajesh	rajesh	PROPN
eurjchem-2413	379	88	244	244	NUM
eurjchem-2413	379	89	sarkar	sarkar	PROPN
eurjchem-2413	379	90	et	et	PROPN
eurjchem-2413	379	91	al	al	PROPN
eurjchem-2413	379	92	.	.	PUNCT
eurjchem-2413	379	93	/	/	SYM
eurjchem-2413	379	94	european	european	PROPN
eurjchem-2413	379	95	journal	journal	PROPN
eurjchem-2413	379	96	of	of	ADP
eurjchem-2413	379	97	chemistry	chemistry	NOUN
eurjchem-2413	379	98	14	14	NUM
eurjchem-2413	379	99	(	(	PUNCT
eurjchem-2413	379	100	2	2	NUM
eurjchem-2413	379	101	)	)	PUNCT
eurjchem-2413	379	102	(	(	PUNCT
eurjchem-2413	379	103	2023	2023	NUM
eurjchem-2413	379	104	)	)	PUNCT
eurjchem-2413	379	105	231	231	NUM
eurjchem-2413	379	106	-	-	SYM
eurjchem-2413	379	107	245	245	NUM
eurjchem-2413	379	108	2023	2023	NUM
eurjchem-2413	379	109	–	–	PUNCT
eurjchem-2413	379	110	european	european	ADJ
eurjchem-2413	379	111	journal	journal	NOUN
eurjchem-2413	379	112	of	of	ADP
eurjchem-2413	379	113	chemistry	chemistry	NOUN
eurjchem-2413	379	114	–	–	PUNCT
eurjchem-2413	379	115	cc	cc	NOUN
eurjchem-2413	379	116	by	by	ADP
eurjchem-2413	379	117	nc	nc	PROPN
eurjchem-2413	379	118	–	–	PUNCT
eurjchem-2413	379	119	doi	doi	NOUN
eurjchem-2413	379	120	:	:	PUNCT
eurjchem-2413	379	121	10.5155	10.5155	NUM
eurjchem-2413	379	122	/	/	SYM
eurjchem-2413	379	123	eurjchem.14.2.231	eurjchem.14.2.231	NOUN
eurjchem-2413	379	124	-	-	SYM
eurjchem-2413	379	125	245.2413	245.2413	NUM
eurjchem-2413	379	126	kumar	kumar	PROPN
eurjchem-2413	379	127	das	das	PROPN
eurjchem-2413	379	128	;	;	PUNCT
eurjchem-2413	379	129	writing	write	VERB
eurjchem-2413	379	130	review	review	NOUN
eurjchem-2413	379	131	and	and	CCONJ
eurjchem-2413	379	132	editing	editing	NOUN
eurjchem-2413	379	133	:	:	PUNCT
eurjchem-2413	379	134	rajesh	rajesh	PROPN
eurjchem-2413	379	135	kumar	kumar	PROPN
eurjchem-2413	379	136	das	das	PROPN
eurjchem-2413	379	137	;	;	PUNCT
eurjchem-2413	379	138	visualization	visualization	NOUN
eurjchem-2413	379	139	:	:	PUNCT
eurjchem-2413	379	140	kaushik	kaushik	PROPN
eurjchem-2413	379	141	sarkar	sarkar	PROPN
eurjchem-2413	379	142	,	,	PUNCT
eurjchem-2413	379	143	sraboni	sraboni	PROPN
eurjchem-2413	379	144	ghosh	ghosh	PROPN
eurjchem-2413	379	145	,	,	PUNCT
eurjchem-2413	379	146	rajesh	rajesh	PROPN
eurjchem-2413	379	147	kumar	kumar	PROPN
eurjchem-2413	379	148	das	das	PROPN
eurjchem-2413	379	149	;	;	PUNCT
eurjchem-2413	379	150	supervision	supervision	NOUN
eurjchem-2413	379	151	:	:	PUNCT
eurjchem-2413	379	152	rajesh	rajesh	PROPN
eurjchem-2413	379	153	kumar	kumar	PROPN
eurjchem-2413	379	154	das	das	PROPN
eurjchem-2413	379	155	.	.	PROPN
eurjchem-2413	379	156	orcid	orcid	PROPN
eurjchem-2413	379	157	and	and	CCONJ
eurjchem-2413	379	158	email	email	NOUN
eurjchem-2413	380	1	kaushik	kaushik	PROPN
eurjchem-2413	380	2	sarkar	sarkar	PROPN
eurjchem-2413	380	3	kaushikchemistry@gmail.com	kaushikchemistry@gmail.com	PROPN
eurjchem-2413	380	4	https://orcid.org/0000-0002-3782-0948	https://orcid.org/0000-0002-3782-0948	PROPN
eurjchem-2413	380	5	sraboni	sraboni	PROPN
eurjchem-2413	380	6	ghosh	ghosh	PROPN
eurjchem-2413	380	7	israbonighosh@gmail.com	israbonighosh@gmail.com	PROPN
eurjchem-2413	381	1	https://orcid.org/0000-0001-7290-9924	https://orcid.org/0000-0001-7290-9924	PROPN
eurjchem-2413	381	2	rajesh	rajesh	PROPN
eurjchem-2413	381	3	kumar	kumar	PROPN
eurjchem-2413	381	4	das	das	PROPN
eurjchem-2413	382	1	rajeshnbu@gmail.com	rajeshnbu@gmail.com	X
eurjchem-2413	382	2	https://orcid.org/0000-0001-9433-4711	https://orcid.org/0000-0001-9433-4711	NOUN
eurjchem-2413	382	3	references	reference	VERB
eurjchem-2413	382	4	[	[	X
eurjchem-2413	382	5	1	1	NUM
eurjchem-2413	382	6	]	]	PUNCT
eurjchem-2413	382	7	.	.	PUNCT
eurjchem-2413	383	1	verma	verma	PROPN
eurjchem-2413	383	2	,	,	PUNCT
eurjchem-2413	383	3	s.	s.	PROPN
eurjchem-2413	383	4	k.	k.	PROPN
eurjchem-2413	383	5	;	;	PUNCT
eurjchem-2413	383	6	tian	tian	PROPN
eurjchem-2413	383	7	,	,	PUNCT
eurjchem-2413	383	8	x.	x.	PROPN
eurjchem-2413	383	9	;	;	PUNCT
eurjchem-2413	383	10	lafrance	lafrance	PROPN
eurjchem-2413	383	11	,	,	PUNCT
eurjchem-2413	383	12	l.	l.	PROPN
eurjchem-2413	383	13	v.	v.	PROPN
eurjchem-2413	383	14	;	;	PUNCT
eurjchem-2413	383	15	duquenne	duquenne	PROPN
eurjchem-2413	383	16	,	,	PUNCT
eurjchem-2413	383	17	c.	c.	PROPN
eurjchem-2413	383	18	;	;	PUNCT
eurjchem-2413	383	19	suarez	suarez	PROPN
eurjchem-2413	383	20	,	,	PUNCT
eurjchem-2413	383	21	d.	d.	PROPN
eurjchem-2413	383	22	p.	p.	PROPN
eurjchem-2413	383	23	;	;	PUNCT
eurjchem-2413	383	24	newlander	newlander	NOUN
eurjchem-2413	383	25	,	,	PUNCT
eurjchem-2413	383	26	k.	k.	PROPN
eurjchem-2413	383	27	a.	a.	PROPN
eurjchem-2413	383	28	;	;	PUNCT
eurjchem-2413	383	29	romeril	romeril	NOUN
eurjchem-2413	383	30	,	,	PUNCT
eurjchem-2413	383	31	s.	s.	PROPN
eurjchem-2413	383	32	p.	p.	PROPN
eurjchem-2413	383	33	;	;	PUNCT
eurjchem-2413	383	34	burgess	burgess	PROPN
eurjchem-2413	383	35	,	,	PUNCT
eurjchem-2413	383	36	j.	j.	PROPN
eurjchem-2413	383	37	l.	l.	PROPN
eurjchem-2413	383	38	;	;	PUNCT
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eurjchem-2413	383	43	;	;	PUNCT
eurjchem-2413	383	44	brackley	brackley	PROPN
eurjchem-2413	383	45	,	,	PUNCT
eurjchem-2413	383	46	j.	j.	PROPN
eurjchem-2413	383	47	a.	a.	PROPN
eurjchem-2413	383	48	;	;	PUNCT
eurjchem-2413	383	49	graves	grave	NOUN
eurjchem-2413	383	50	,	,	PUNCT
eurjchem-2413	383	51	a.	a.	NOUN
eurjchem-2413	383	52	p.	p.	NOUN
eurjchem-2413	383	53	;	;	PUNCT
eurjchem-2413	383	54	scherzer	scherzer	PROPN
eurjchem-2413	383	55	,	,	PUNCT
eurjchem-2413	383	56	d.	d.	PROPN
eurjchem-2413	383	57	a.	a.	PROPN
eurjchem-2413	383	58	;	;	PUNCT
eurjchem-2413	383	59	shu	shu	PROPN
eurjchem-2413	383	60	,	,	PUNCT
eurjchem-2413	383	61	a.	a.	NOUN
eurjchem-2413	383	62	;	;	PUNCT
eurjchem-2413	383	63	thompson	thompson	PROPN
eurjchem-2413	383	64	,	,	PUNCT
eurjchem-2413	383	65	c.	c.	PROPN
eurjchem-2413	383	66	;	;	PUNCT
eurjchem-2413	383	67	ott	ott	PROPN
eurjchem-2413	383	68	,	,	PUNCT
eurjchem-2413	383	69	h.	h.	PROPN
eurjchem-2413	383	70	m.	m.	PROPN
eurjchem-2413	383	71	;	;	PUNCT
eurjchem-2413	383	72	van	van	PROPN
eurjchem-2413	383	73	aller	aller	PROPN
eurjchem-2413	383	74	,	,	PUNCT
eurjchem-2413	383	75	g.	g.	PROPN
eurjchem-2413	383	76	s.	s.	PROPN
eurjchem-2413	383	77	;	;	PUNCT
eurjchem-2413	383	78	machutta	machutta	NOUN
eurjchem-2413	383	79	,	,	PUNCT
eurjchem-2413	383	80	c.	c.	PROPN
eurjchem-2413	383	81	a.	a.	PROPN
eurjchem-2413	383	82	;	;	PUNCT
eurjchem-2413	383	83	diaz	diaz	PROPN
eurjchem-2413	383	84	,	,	PUNCT
eurjchem-2413	383	85	e.	e.	PROPN
eurjchem-2413	383	86	;	;	PUNCT
eurjchem-2413	383	87	jiang	jiang	PROPN
eurjchem-2413	383	88	,	,	PUNCT
eurjchem-2413	383	89	y.	y.	PROPN
eurjchem-2413	383	90	;	;	PUNCT
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eurjchem-2413	383	92	,	,	PUNCT
eurjchem-2413	383	93	n.	n.	PROPN
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eurjchem-2413	383	95	;	;	PUNCT
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eurjchem-2413	383	97	,	,	PUNCT
eurjchem-2413	383	98	s.	s.	PROPN
eurjchem-2413	383	99	d.	d.	PROPN
eurjchem-2413	383	100	;	;	PUNCT
eurjchem-2413	383	101	kruger	kruger	PROPN
eurjchem-2413	383	102	,	,	PUNCT
eurjchem-2413	383	103	r.	r.	PROPN
eurjchem-2413	383	104	g.	g.	PROPN
eurjchem-2413	383	105	;	;	PUNCT
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eurjchem-2413	383	109	t.	t.	PROPN
eurjchem-2413	383	110	;	;	PUNCT
eurjchem-2413	383	111	dhanak	dhanak	NOUN
eurjchem-2413	383	112	,	,	PUNCT
eurjchem-2413	383	113	d.	d.	PROPN
eurjchem-2413	383	114	;	;	PUNCT
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eurjchem-2413	383	116	,	,	PUNCT
eurjchem-2413	383	117	p.	p.	PROPN
eurjchem-2413	383	118	j.	j.	PROPN
eurjchem-2413	383	119	;	;	PUNCT
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eurjchem-2413	383	121	,	,	PUNCT
eurjchem-2413	383	122	c.	c.	PROPN
eurjchem-2413	383	123	l.	l.	PROPN
eurjchem-2413	383	124	;	;	PUNCT
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eurjchem-2413	383	126	,	,	PUNCT
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eurjchem-2413	383	128	h.	h.	PROPN
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eurjchem-2413	383	134	,	,	PUNCT
eurjchem-2413	383	135	cell	cell	NOUN
eurjchem-2413	383	136	-	-	PUNCT
eurjchem-2413	383	137	active	active	ADJ
eurjchem-2413	383	138	inhibitors	inhibitor	NOUN
eurjchem-2413	383	139	of	of	ADP
eurjchem-2413	383	140	the	the	DET
eurjchem-2413	383	141	histone	histone	NOUN
eurjchem-2413	383	142	lysine	lysine	NOUN
eurjchem-2413	383	143	methyltransferase	methyltransferase	NOUN
eurjchem-2413	383	144	ezh2	ezh2	PROPN
eurjchem-2413	383	145	.	.	PUNCT
eurjchem-2413	384	1	acs	acs	PROPN
eurjchem-2413	384	2	med	me	VERB
eurjchem-2413	384	3	.	.	PUNCT
eurjchem-2413	385	1	chem	chem	PROPN
eurjchem-2413	385	2	.	.	PUNCT
eurjchem-2413	386	1	lett	lett	PROPN
eurjchem-2413	386	2	.	.	PROPN
eurjchem-2413	386	3	2012	2012	NUM
eurjchem-2413	386	4	,	,	PUNCT
eurjchem-2413	386	5	3	3	NUM
eurjchem-2413	386	6	,	,	PUNCT
eurjchem-2413	386	7	1091–1096	1091–1096	NUM
eurjchem-2413	386	8	.	.	PUNCT
eurjchem-2413	387	1	[	[	X
eurjchem-2413	387	2	2	2	NUM
eurjchem-2413	387	3	]	]	PUNCT
eurjchem-2413	387	4	.	.	PUNCT
eurjchem-2413	388	1	son	son	PROPN
eurjchem-2413	388	2	,	,	PUNCT
eurjchem-2413	388	3	m.	m.	PROPN
eurjchem-2413	388	4	j.	j.	PROPN
eurjchem-2413	388	5	;	;	PUNCT
eurjchem-2413	388	6	kim	kim	PROPN
eurjchem-2413	388	7	,	,	PUNCT
eurjchem-2413	388	8	w.	w.	PROPN
eurjchem-2413	388	9	k.	k.	PROPN
eurjchem-2413	388	10	;	;	PUNCT
eurjchem-2413	388	11	park	park	PROPN
eurjchem-2413	388	12	,	,	PUNCT
eurjchem-2413	388	13	a.	a.	NOUN
eurjchem-2413	388	14	;	;	PUNCT
eurjchem-2413	388	15	oh	oh	INTJ
eurjchem-2413	388	16	,	,	PUNCT
eurjchem-2413	388	17	k.-j	k.-j	PROPN
eurjchem-2413	388	18	.	.	PUNCT
eurjchem-2413	388	19	;	;	PUNCT
eurjchem-2413	389	1	kim	kim	PROPN
eurjchem-2413	389	2	,	,	PUNCT
eurjchem-2413	389	3	j.-h	j.-h	PROPN
eurjchem-2413	389	4	.	.	PUNCT
eurjchem-2413	389	5	;	;	PUNCT
eurjchem-2413	389	6	han	han	PROPN
eurjchem-2413	389	7	,	,	PUNCT
eurjchem-2413	389	8	b.	b.	PROPN
eurjchem-2413	389	9	s.	s.	PROPN
eurjchem-2413	389	10	;	;	PUNCT
eurjchem-2413	389	11	kim	kim	PROPN
eurjchem-2413	389	12	,	,	PUNCT
eurjchem-2413	389	13	i.	i.	PROPN
eurjchem-2413	389	14	c.	c.	PROPN
eurjchem-2413	389	15	;	;	PUNCT
eurjchem-2413	389	16	chi	chi	X
eurjchem-2413	389	17	,	,	PUNCT
eurjchem-2413	389	18	s.-w	s.-w	PROPN
eurjchem-2413	389	19	.	.	PUNCT
eurjchem-2413	389	20	;	;	PUNCT
eurjchem-2413	389	21	park	park	PROPN
eurjchem-2413	389	22	,	,	PUNCT
eurjchem-2413	389	23	s.	s.	PROPN
eurjchem-2413	389	24	g.	g.	PROPN
eurjchem-2413	389	25	;	;	PUNCT
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eurjchem-2413	389	30	;	;	PUNCT
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eurjchem-2413	389	33	k.-h	k.-h	NOUN
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eurjchem-2413	390	1	set7/9	set7/9	PROPN
eurjchem-2413	390	2	,	,	PUNCT
eurjchem-2413	390	3	a	a	DET
eurjchem-2413	390	4	methyltransferase	methyltransferase	NOUN
eurjchem-2413	390	5	,	,	PUNCT
eurjchem-2413	390	6	regulates	regulate	VERB
eurjchem-2413	390	7	the	the	DET
eurjchem-2413	390	8	thermogenic	thermogenic	ADJ
eurjchem-2413	390	9	program	program	NOUN
eurjchem-2413	390	10	during	during	ADP
eurjchem-2413	390	11	brown	brown	ADJ
eurjchem-2413	390	12	adipocyte	adipocyte	NOUN
eurjchem-2413	390	13	differentiation	differentiation	NOUN
eurjchem-2413	390	14	through	through	ADP
eurjchem-2413	390	15	the	the	DET
eurjchem-2413	390	16	modulation	modulation	NOUN
eurjchem-2413	390	17	of	of	ADP
eurjchem-2413	390	18	p53	p53	NOUN
eurjchem-2413	390	19	acetylation	acetylation	NOUN
eurjchem-2413	390	20	.	.	PUNCT
eurjchem-2413	391	1	mol	mol	PROPN
eurjchem-2413	391	2	.	.	PROPN
eurjchem-2413	391	3	cell	cell	NOUN
eurjchem-2413	391	4	.	.	PUNCT
eurjchem-2413	392	1	endocrinol	endocrinol	NOUN
eurjchem-2413	392	2	.	.	PUNCT
eurjchem-2413	393	1	2016	2016	NUM
eurjchem-2413	393	2	,	,	PUNCT
eurjchem-2413	393	3	431	431	NUM
eurjchem-2413	393	4	,	,	PUNCT
eurjchem-2413	393	5	46–53	46–53	NUM
eurjchem-2413	393	6	.	.	PUNCT
eurjchem-2413	394	1	[	[	X
eurjchem-2413	394	2	3	3	NUM
eurjchem-2413	394	3	]	]	PUNCT
eurjchem-2413	394	4	.	.	PUNCT
eurjchem-2413	395	1	batista	batista	PROPN
eurjchem-2413	395	2	,	,	PUNCT
eurjchem-2413	395	3	i.	i.	PROPN
eurjchem-2413	395	4	de	de	PROPN
eurjchem-2413	395	5	a.	a.	PROPN
eurjchem-2413	395	6	a.	a.	PROPN
eurjchem-2413	395	7	;	;	PUNCT
eurjchem-2413	395	8	helguero	helguero	PROPN
eurjchem-2413	395	9	,	,	PUNCT
eurjchem-2413	395	10	l.	l.	PROPN
eurjchem-2413	395	11	a.	a.	PROPN
eurjchem-2413	395	12	biological	biological	PROPN
eurjchem-2413	395	13	processes	process	NOUN
eurjchem-2413	395	14	and	and	CCONJ
eurjchem-2413	395	15	signal	signal	ADJ
eurjchem-2413	395	16	transduction	transduction	NOUN
eurjchem-2413	395	17	pathways	pathway	NOUN
eurjchem-2413	395	18	regulated	regulate	VERB
eurjchem-2413	395	19	by	by	ADP
eurjchem-2413	395	20	the	the	DET
eurjchem-2413	395	21	protein	protein	NOUN
eurjchem-2413	395	22	methyltransferase	methyltransferase	NOUN
eurjchem-2413	395	23	setd7	setd7	NOUN
eurjchem-2413	395	24	and	and	CCONJ
eurjchem-2413	395	25	their	their	PRON
eurjchem-2413	395	26	significance	significance	NOUN
eurjchem-2413	395	27	in	in	ADP
eurjchem-2413	395	28	cancer	cancer	NOUN
eurjchem-2413	395	29	.	.	PUNCT
eurjchem-2413	396	1	signal	signal	PROPN
eurjchem-2413	396	2	transduct	transduct	NOUN
eurjchem-2413	396	3	.	.	PUNCT
eurjchem-2413	397	1	target	target	NOUN
eurjchem-2413	397	2	.	.	PUNCT
eurjchem-2413	398	1	ther	ther	INTJ
eurjchem-2413	398	2	.	.	PUNCT
eurjchem-2413	399	1	2018	2018	NUM
eurjchem-2413	399	2	,	,	PUNCT
eurjchem-2413	399	3	3	3	NUM
eurjchem-2413	399	4	,	,	PUNCT
eurjchem-2413	399	5	19	19	NUM
eurjchem-2413	399	6	.	.	PUNCT
eurjchem-2413	400	1	[	[	X
eurjchem-2413	400	2	4	4	NUM
eurjchem-2413	400	3	]	]	PUNCT
eurjchem-2413	400	4	.	.	PUNCT
eurjchem-2413	401	1	pradhan	pradhan	PROPN
eurjchem-2413	401	2	,	,	PUNCT
eurjchem-2413	401	3	s.	s.	PROPN
eurjchem-2413	401	4	;	;	PUNCT
eurjchem-2413	401	5	chin	chin	PROPN
eurjchem-2413	401	6	,	,	PUNCT
eurjchem-2413	401	7	h.	h.	PROPN
eurjchem-2413	401	8	g.	g.	PROPN
eurjchem-2413	401	9	;	;	PUNCT
eurjchem-2413	401	10	estève	estève	NOUN
eurjchem-2413	401	11	,	,	PUNCT
eurjchem-2413	401	12	p.-o	p.-o	NOUN
eurjchem-2413	401	13	.	.	PUNCT
eurjchem-2413	401	14	;	;	PUNCT
eurjchem-2413	401	15	jacobsen	jacobsen	PROPN
eurjchem-2413	401	16	,	,	PUNCT
eurjchem-2413	401	17	s.	s.	PROPN
eurjchem-2413	401	18	e.	e.	PROPN
eurjchem-2413	401	19	set7/9	set7/9	PROPN
eurjchem-2413	401	20	mediated	mediate	VERB
eurjchem-2413	401	21	methylation	methylation	NOUN
eurjchem-2413	401	22	of	of	ADP
eurjchem-2413	401	23	non	non	ADJ
eurjchem-2413	401	24	-	-	ADJ
eurjchem-2413	401	25	histone	histone	ADJ
eurjchem-2413	401	26	proteins	protein	NOUN
eurjchem-2413	401	27	in	in	ADP
eurjchem-2413	401	28	mammalian	mammalian	ADJ
eurjchem-2413	401	29	cells	cell	NOUN
eurjchem-2413	401	30	.	.	PUNCT
eurjchem-2413	402	1	epigenetics	epigenetic	NOUN
eurjchem-2413	402	2	2009	2009	NUM
eurjchem-2413	402	3	,	,	PUNCT
eurjchem-2413	402	4	4	4	NUM
eurjchem-2413	402	5	,	,	PUNCT
eurjchem-2413	402	6	383–387	383–387	NUM
eurjchem-2413	402	7	.	.	PUNCT
eurjchem-2413	403	1	[	[	X
eurjchem-2413	403	2	5	5	NUM
eurjchem-2413	403	3	]	]	PUNCT
eurjchem-2413	403	4	.	.	PUNCT
eurjchem-2413	403	5	peterson	peterson	PROPN
eurjchem-2413	403	6	,	,	PUNCT
eurjchem-2413	403	7	c.	c.	PROPN
eurjchem-2413	403	8	l.	l.	PROPN
eurjchem-2413	403	9	;	;	PUNCT
eurjchem-2413	403	10	laniel	laniel	PROPN
eurjchem-2413	403	11	,	,	PUNCT
eurjchem-2413	403	12	m.-a	m.-a	NOUN
eurjchem-2413	403	13	.	.	PUNCT
eurjchem-2413	404	1	histones	histone	NOUN
eurjchem-2413	404	2	and	and	CCONJ
eurjchem-2413	404	3	histone	histone	NOUN
eurjchem-2413	404	4	modifications	modification	NOUN
eurjchem-2413	404	5	.	.	PUNCT
eurjchem-2413	405	1	curr	curr	PROPN
eurjchem-2413	405	2	.	.	PUNCT
eurjchem-2413	406	1	biol	biol	PROPN
eurjchem-2413	406	2	.	.	PUNCT
eurjchem-2413	407	1	2004	2004	NUM
eurjchem-2413	407	2	,	,	PUNCT
eurjchem-2413	407	3	14	14	NUM
eurjchem-2413	407	4	,	,	PUNCT
eurjchem-2413	407	5	r546	r546	PROPN
eurjchem-2413	407	6	-	-	SYM
eurjchem-2413	407	7	51	51	NUM
eurjchem-2413	407	8	.	.	PUNCT
eurjchem-2413	408	1	[	[	X
eurjchem-2413	408	2	6	6	NUM
eurjchem-2413	408	3	]	]	PUNCT
eurjchem-2413	408	4	.	.	PUNCT
eurjchem-2413	409	1	biggar	biggar	PROPN
eurjchem-2413	409	2	,	,	PUNCT
eurjchem-2413	409	3	k.	k.	PROPN
eurjchem-2413	409	4	k.	k.	PROPN
eurjchem-2413	409	5	;	;	PUNCT
eurjchem-2413	410	1	li	li	PROPN
eurjchem-2413	410	2	,	,	PUNCT
eurjchem-2413	410	3	s.	s.	PROPN
eurjchem-2413	410	4	s.-c	s.-c	PROPN
eurjchem-2413	410	5	.	.	PUNCT
eurjchem-2413	411	1	non	non	ADJ
eurjchem-2413	411	2	-	-	ADJ
eurjchem-2413	411	3	histone	histone	ADJ
eurjchem-2413	411	4	protein	protein	NOUN
eurjchem-2413	411	5	methylation	methylation	NOUN
eurjchem-2413	411	6	as	as	ADP
eurjchem-2413	411	7	a	a	DET
eurjchem-2413	411	8	regulator	regulator	NOUN
eurjchem-2413	411	9	of	of	ADP
eurjchem-2413	411	10	cellular	cellular	ADJ
eurjchem-2413	411	11	signalling	signalling	NOUN
eurjchem-2413	411	12	and	and	CCONJ
eurjchem-2413	411	13	function	function	NOUN
eurjchem-2413	411	14	.	.	PUNCT
eurjchem-2413	412	1	nat	nat	PROPN
eurjchem-2413	412	2	.	.	PUNCT
eurjchem-2413	413	1	rev	rev	PROPN
eurjchem-2413	413	2	.	.	PROPN
eurjchem-2413	413	3	mol	mol	PROPN
eurjchem-2413	413	4	.	.	PROPN
eurjchem-2413	413	5	cell	cell	PROPN
eurjchem-2413	413	6	biol	biol	PROPN
eurjchem-2413	413	7	.	.	PUNCT
eurjchem-2413	414	1	2015	2015	NUM
eurjchem-2413	414	2	,	,	PUNCT
eurjchem-2413	414	3	16	16	NUM
eurjchem-2413	414	4	,	,	PUNCT
eurjchem-2413	414	5	5	5	NUM
eurjchem-2413	414	6	–	–	SYM
eurjchem-2413	414	7	17	17	NUM
eurjchem-2413	414	8	.	.	PUNCT
eurjchem-2413	415	1	[	[	X
eurjchem-2413	415	2	7	7	NUM
eurjchem-2413	415	3	]	]	PUNCT
eurjchem-2413	415	4	.	.	PUNCT
eurjchem-2413	415	5	hahm	hahm	PROPN
eurjchem-2413	415	6	,	,	PUNCT
eurjchem-2413	415	7	j.	j.	PROPN
eurjchem-2413	415	8	y.	y.	PROPN
eurjchem-2413	415	9	;	;	PUNCT
eurjchem-2413	415	10	kim	kim	PROPN
eurjchem-2413	415	11	,	,	PUNCT
eurjchem-2413	415	12	j.-y	j.-y	PROPN
eurjchem-2413	415	13	.	.	PUNCT
eurjchem-2413	415	14	;	;	PUNCT
eurjchem-2413	415	15	park	park	PROPN
eurjchem-2413	415	16	,	,	PUNCT
eurjchem-2413	415	17	j.	j.	PROPN
eurjchem-2413	415	18	w.	w.	PROPN
eurjchem-2413	415	19	;	;	PUNCT
eurjchem-2413	415	20	kang	kang	PROPN
eurjchem-2413	415	21	,	,	PUNCT
eurjchem-2413	415	22	j.-y	j.-y	PROPN
eurjchem-2413	415	23	.	.	PUNCT
eurjchem-2413	415	24	;	;	PUNCT
eurjchem-2413	415	25	kim	kim	PROPN
eurjchem-2413	415	26	,	,	PUNCT
eurjchem-2413	415	27	k.-b	k.-b	PROPN
eurjchem-2413	415	28	.	.	PROPN
eurjchem-2413	415	29	;	;	PUNCT
eurjchem-2413	415	30	kim	kim	PROPN
eurjchem-2413	415	31	,	,	PUNCT
eurjchem-2413	415	32	s.-r	s.-r	NOUN
eurjchem-2413	415	33	.	.	PUNCT
eurjchem-2413	415	34	;	;	PUNCT
eurjchem-2413	415	35	cho	cho	PROPN
eurjchem-2413	415	36	,	,	PUNCT
eurjchem-2413	415	37	h.	h.	PROPN
eurjchem-2413	415	38	;	;	PUNCT
eurjchem-2413	415	39	seo	seo	PROPN
eurjchem-2413	415	40	,	,	PUNCT
eurjchem-2413	415	41	s.-b	s.-b	PROPN
eurjchem-2413	415	42	.	.	PROPN
eurjchem-2413	415	43	methylation	methylation	NOUN
eurjchem-2413	415	44	of	of	ADP
eurjchem-2413	415	45	uhrf1	uhrf1	NOUN
eurjchem-2413	415	46	by	by	ADP
eurjchem-2413	415	47	set7	set7	NOUN
eurjchem-2413	415	48	is	be	AUX
eurjchem-2413	415	49	essential	essential	ADJ
eurjchem-2413	415	50	for	for	ADP
eurjchem-2413	415	51	dna	dna	ADJ
eurjchem-2413	415	52	double	double	ADJ
eurjchem-2413	415	53	-	-	PUNCT
eurjchem-2413	415	54	strand	strand	NOUN
eurjchem-2413	415	55	break	break	NOUN
eurjchem-2413	415	56	repair	repair	NOUN
eurjchem-2413	415	57	.	.	PUNCT
eurjchem-2413	416	1	nucleic	nucleic	ADJ
eurjchem-2413	416	2	acids	acid	NOUN
eurjchem-2413	416	3	res	re	NOUN
eurjchem-2413	416	4	.	.	PROPN
eurjchem-2413	416	5	2019	2019	NUM
eurjchem-2413	416	6	,	,	PUNCT
eurjchem-2413	416	7	47	47	NUM
eurjchem-2413	416	8	,	,	PUNCT
eurjchem-2413	416	9	184–196	184–196	NUM
eurjchem-2413	416	10	.	.	PUNCT
eurjchem-2413	417	1	[	[	X
eurjchem-2413	417	2	8	8	NUM
eurjchem-2413	417	3	]	]	PUNCT
eurjchem-2413	417	4	.	.	PUNCT
eurjchem-2413	418	1	song	song	PROPN
eurjchem-2413	418	2	,	,	PUNCT
eurjchem-2413	418	3	y.	y.	PROPN
eurjchem-2413	418	4	;	;	PUNCT
eurjchem-2413	418	5	zhang	zhang	PROPN
eurjchem-2413	418	6	,	,	PUNCT
eurjchem-2413	418	7	j.	j.	PROPN
eurjchem-2413	418	8	;	;	PUNCT
eurjchem-2413	418	9	tian	tian	PROPN
eurjchem-2413	418	10	,	,	PUNCT
eurjchem-2413	418	11	t.	t.	PROPN
eurjchem-2413	418	12	;	;	PUNCT
eurjchem-2413	418	13	fu	fu	PROPN
eurjchem-2413	418	14	,	,	PUNCT
eurjchem-2413	418	15	x.	x.	PROPN
eurjchem-2413	418	16	;	;	PUNCT
eurjchem-2413	418	17	wang	wang	PROPN
eurjchem-2413	418	18	,	,	PUNCT
eurjchem-2413	418	19	w.	w.	PROPN
eurjchem-2413	418	20	;	;	PUNCT
eurjchem-2413	418	21	li	li	PROPN
eurjchem-2413	418	22	,	,	PUNCT
eurjchem-2413	418	23	s.	s.	PROPN
eurjchem-2413	418	24	;	;	PUNCT
eurjchem-2413	418	25	shi	shi	PROPN
eurjchem-2413	418	26	,	,	PUNCT
eurjchem-2413	418	27	t.	t.	PROPN
eurjchem-2413	418	28	;	;	PUNCT
eurjchem-2413	418	29	suo	suo	PROPN
eurjchem-2413	418	30	,	,	PUNCT
eurjchem-2413	418	31	a.	a.	NOUN
eurjchem-2413	418	32	;	;	PUNCT
eurjchem-2413	418	33	ruan	ruan	PROPN
eurjchem-2413	418	34	,	,	PUNCT
eurjchem-2413	418	35	z.	z.	PROPN
eurjchem-2413	418	36	;	;	PUNCT
eurjchem-2413	418	37	guo	guo	PROPN
eurjchem-2413	418	38	,	,	PUNCT
eurjchem-2413	418	39	h.	h.	PROPN
eurjchem-2413	418	40	;	;	PUNCT
eurjchem-2413	418	41	yao	yao	PROPN
eurjchem-2413	418	42	,	,	PUNCT
eurjchem-2413	418	43	y.	y.	PROPN
eurjchem-2413	418	44	set7/9	set7/9	PROPN
eurjchem-2413	418	45	inhibits	inhibit	VERB
eurjchem-2413	418	46	oncogenic	oncogenic	ADJ
eurjchem-2413	418	47	activities	activity	NOUN
eurjchem-2413	418	48	through	through	ADP
eurjchem-2413	418	49	regulation	regulation	NOUN
eurjchem-2413	418	50	of	of	ADP
eurjchem-2413	418	51	gli-1	gli-1	X
eurjchem-2413	418	52	expression	expression	NOUN
eurjchem-2413	418	53	in	in	ADP
eurjchem-2413	418	54	breast	breast	NOUN
eurjchem-2413	418	55	cancer	cancer	NOUN
eurjchem-2413	418	56	.	.	PUNCT
eurjchem-2413	419	1	tumour	tumour	PROPN
eurjchem-2413	419	2	biol	biol	PROPN
eurjchem-2413	419	3	.	.	PUNCT
eurjchem-2413	420	1	2016	2016	NUM
eurjchem-2413	420	2	,	,	PUNCT
eurjchem-2413	420	3	37	37	NUM
eurjchem-2413	420	4	,	,	PUNCT
eurjchem-2413	420	5	9311–9322	9311–9322	NUM
eurjchem-2413	420	6	.	.	PUNCT
eurjchem-2413	421	1	[	[	X
eurjchem-2413	421	2	9	9	NUM
eurjchem-2413	421	3	]	]	PUNCT
eurjchem-2413	421	4	.	.	PUNCT
eurjchem-2413	421	5	takemoto	takemoto	PROPN
eurjchem-2413	421	6	,	,	PUNCT
eurjchem-2413	421	7	y.	y.	PROPN
eurjchem-2413	421	8	;	;	PUNCT
eurjchem-2413	421	9	ito	ito	PROPN
eurjchem-2413	421	10	,	,	PUNCT
eurjchem-2413	421	11	a.	a.	NOUN
eurjchem-2413	421	12	;	;	PUNCT
eurjchem-2413	421	13	niwa	niwa	PROPN
eurjchem-2413	421	14	,	,	PUNCT
eurjchem-2413	421	15	h.	h.	PROPN
eurjchem-2413	421	16	;	;	PUNCT
eurjchem-2413	421	17	okamura	okamura	NOUN
eurjchem-2413	421	18	,	,	PUNCT
eurjchem-2413	421	19	m.	m.	NOUN
eurjchem-2413	421	20	;	;	PUNCT
eurjchem-2413	421	21	fujiwara	fujiwara	PROPN
eurjchem-2413	421	22	,	,	PUNCT
eurjchem-2413	421	23	t.	t.	PROPN
eurjchem-2413	421	24	;	;	PUNCT
eurjchem-2413	421	25	hirano	hirano	PROPN
eurjchem-2413	421	26	,	,	PUNCT
eurjchem-2413	421	27	t.	t.	PROPN
eurjchem-2413	421	28	;	;	PUNCT
eurjchem-2413	421	29	handa	handa	PROPN
eurjchem-2413	421	30	,	,	PUNCT
eurjchem-2413	421	31	n.	n.	PROPN
eurjchem-2413	421	32	;	;	PUNCT
eurjchem-2413	421	33	umehara	umehara	ADJ
eurjchem-2413	421	34	,	,	PUNCT
eurjchem-2413	421	35	t.	t.	PROPN
eurjchem-2413	421	36	;	;	PUNCT
eurjchem-2413	421	37	sonoda	sonoda	PROPN
eurjchem-2413	421	38	,	,	PUNCT
eurjchem-2413	421	39	t.	t.	PROPN
eurjchem-2413	421	40	;	;	PUNCT
eurjchem-2413	421	41	ogawa	ogawa	PROPN
eurjchem-2413	421	42	,	,	PUNCT
eurjchem-2413	421	43	k.	k.	PROPN
eurjchem-2413	421	44	;	;	PUNCT
eurjchem-2413	421	45	tariq	tariq	PROPN
eurjchem-2413	421	46	,	,	PUNCT
eurjchem-2413	421	47	m.	m.	NOUN
eurjchem-2413	421	48	;	;	PUNCT
eurjchem-2413	421	49	nishino	nishino	PROPN
eurjchem-2413	421	50	,	,	PUNCT
eurjchem-2413	421	51	n.	n.	PROPN
eurjchem-2413	421	52	;	;	PUNCT
eurjchem-2413	421	53	dan	dan	PROPN
eurjchem-2413	421	54	,	,	PUNCT
eurjchem-2413	421	55	s.	s.	PROPN
eurjchem-2413	421	56	;	;	PUNCT
eurjchem-2413	421	57	kagechika	kagechika	PROPN
eurjchem-2413	421	58	,	,	PUNCT
eurjchem-2413	421	59	h.	h.	PROPN
eurjchem-2413	421	60	;	;	PUNCT
eurjchem-2413	421	61	yamori	yamori	PROPN
eurjchem-2413	421	62	,	,	PUNCT
eurjchem-2413	421	63	t.	t.	PROPN
eurjchem-2413	421	64	;	;	PUNCT
eurjchem-2413	421	65	yokoyama	yokoyama	PROPN
eurjchem-2413	421	66	,	,	PUNCT
eurjchem-2413	421	67	s.	s.	PROPN
eurjchem-2413	421	68	;	;	PUNCT
eurjchem-2413	421	69	yoshida	yoshida	PROPN
eurjchem-2413	421	70	,	,	PUNCT
eurjchem-2413	421	71	m.	m.	NOUN
eurjchem-2413	421	72	identification	identification	NOUN
eurjchem-2413	421	73	of	of	ADP
eurjchem-2413	421	74	cyproheptadine	cyproheptadine	NOUN
eurjchem-2413	421	75	as	as	ADP
eurjchem-2413	421	76	an	an	DET
eurjchem-2413	421	77	inhibitor	inhibitor	NOUN
eurjchem-2413	421	78	of	of	ADP
eurjchem-2413	421	79	set	set	ADJ
eurjchem-2413	421	80	domain	domain	NOUN
eurjchem-2413	421	81	containing	contain	VERB
eurjchem-2413	421	82	lysine	lysine	NOUN
eurjchem-2413	421	83	methyltransferase	methyltransferase	NOUN
eurjchem-2413	421	84	7/9	7/9	NUM
eurjchem-2413	421	85	(	(	PUNCT
eurjchem-2413	421	86	set7/9	set7/9	NOUN
eurjchem-2413	421	87	)	)	PUNCT
eurjchem-2413	421	88	that	that	PRON
eurjchem-2413	421	89	regulates	regulate	VERB
eurjchem-2413	421	90	estrogen	estrogen	NOUN
eurjchem-2413	421	91	-	-	PUNCT
eurjchem-2413	421	92	dependent	dependent	ADJ
eurjchem-2413	421	93	transcription	transcription	NOUN
eurjchem-2413	421	94	.	.	PUNCT
eurjchem-2413	422	1	j.	j.	PROPN
eurjchem-2413	422	2	med	med	PROPN
eurjchem-2413	422	3	.	.	PROPN
eurjchem-2413	422	4	chem	chem	PROPN
eurjchem-2413	422	5	.	.	PUNCT
eurjchem-2413	423	1	2016	2016	NUM
eurjchem-2413	423	2	,	,	PUNCT
eurjchem-2413	423	3	59	59	NUM
eurjchem-2413	423	4	,	,	PUNCT
eurjchem-2413	423	5	3650	3650	NUM
eurjchem-2413	423	6	–	–	PUNCT
eurjchem-2413	423	7	3660	3660	NUM
eurjchem-2413	423	8	.	.	PUNCT
eurjchem-2413	424	1	[	[	X
eurjchem-2413	424	2	10	10	NUM
eurjchem-2413	424	3	]	]	PUNCT
eurjchem-2413	424	4	.	.	PUNCT
eurjchem-2413	425	1	fujiwara	fujiwara	PROPN
eurjchem-2413	425	2	,	,	PUNCT
eurjchem-2413	425	3	t.	t.	PROPN
eurjchem-2413	425	4	;	;	PUNCT
eurjchem-2413	425	5	ohira	ohira	PROPN
eurjchem-2413	425	6	,	,	PUNCT
eurjchem-2413	425	7	k.	k.	PROPN
eurjchem-2413	425	8	;	;	PUNCT
eurjchem-2413	425	9	urushibara	urushibara	PROPN
eurjchem-2413	425	10	,	,	PUNCT
eurjchem-2413	425	11	k.	k.	PROPN
eurjchem-2413	425	12	;	;	PUNCT
eurjchem-2413	425	13	ito	ito	PROPN
eurjchem-2413	425	14	,	,	PUNCT
eurjchem-2413	425	15	a.	a.	PROPN
eurjchem-2413	425	16	;	;	PUNCT
eurjchem-2413	425	17	yoshida	yoshida	PROPN
eurjchem-2413	425	18	,	,	PUNCT
eurjchem-2413	425	19	m.	m.	NOUN
eurjchem-2413	425	20	;	;	PUNCT
eurjchem-2413	425	21	kanai	kanai	PROPN
eurjchem-2413	425	22	,	,	PUNCT
eurjchem-2413	425	23	m.	m.	NOUN
eurjchem-2413	425	24	;	;	PUNCT
eurjchem-2413	425	25	tanatani	tanatani	PROPN
eurjchem-2413	425	26	,	,	PUNCT
eurjchem-2413	425	27	a.	a.	NOUN
eurjchem-2413	425	28	;	;	PUNCT
eurjchem-2413	425	29	kagechika	kagechika	PROPN
eurjchem-2413	425	30	,	,	PUNCT
eurjchem-2413	425	31	h.	h.	PROPN
eurjchem-2413	425	32	;	;	PUNCT
eurjchem-2413	425	33	hirano	hirano	PROPN
eurjchem-2413	425	34	,	,	PUNCT
eurjchem-2413	425	35	t.	t.	PROPN
eurjchem-2413	425	36	steric	steric	ADJ
eurjchem-2413	425	37	structure	structure	NOUN
eurjchem-2413	425	38	–	–	PUNCT
eurjchem-2413	425	39	activity	activity	NOUN
eurjchem-2413	425	40	relationship	relationship	NOUN
eurjchem-2413	425	41	of	of	ADP
eurjchem-2413	425	42	cyproheptadine	cyproheptadine	NOUN
eurjchem-2413	425	43	derivatives	derivative	NOUN
eurjchem-2413	425	44	as	as	ADP
eurjchem-2413	425	45	inhibitors	inhibitor	NOUN
eurjchem-2413	425	46	of	of	ADP
eurjchem-2413	425	47	histone	histone	NOUN
eurjchem-2413	425	48	methyltransferase	methyltransferase	NOUN
eurjchem-2413	425	49	set7/9	set7/9	PROPN
eurjchem-2413	425	50	.	.	PUNCT
eurjchem-2413	426	1	bioorg	bioorg	VERB
eurjchem-2413	426	2	.	.	PUNCT
eurjchem-2413	427	1	med	med	PROPN
eurjchem-2413	427	2	.	.	PUNCT
eurjchem-2413	427	3	chem	chem	PROPN
eurjchem-2413	427	4	.	.	PUNCT
eurjchem-2413	428	1	2016	2016	NUM
eurjchem-2413	428	2	,	,	PUNCT
eurjchem-2413	428	3	24	24	NUM
eurjchem-2413	428	4	,	,	PUNCT
eurjchem-2413	428	5	4318–4323	4318–4323	NOUN
eurjchem-2413	428	6	.	.	PUNCT
eurjchem-2413	429	1	[	[	X
eurjchem-2413	429	2	11	11	NUM
eurjchem-2413	429	3	]	]	PUNCT
eurjchem-2413	429	4	.	.	PUNCT
eurjchem-2413	430	1	feoli	feoli	PROPN
eurjchem-2413	430	2	,	,	PUNCT
eurjchem-2413	430	3	a.	a.	NOUN
eurjchem-2413	430	4	;	;	PUNCT
eurjchem-2413	430	5	viviano	viviano	NOUN
eurjchem-2413	430	6	,	,	PUNCT
eurjchem-2413	430	7	m.	m.	NOUN
eurjchem-2413	430	8	;	;	PUNCT
eurjchem-2413	430	9	cipriano	cipriano	PROPN
eurjchem-2413	430	10	,	,	PUNCT
eurjchem-2413	430	11	a.	a.	NOUN
eurjchem-2413	430	12	;	;	PUNCT
eurjchem-2413	430	13	milite	milite	PROPN
eurjchem-2413	430	14	,	,	PUNCT
eurjchem-2413	430	15	c.	c.	PROPN
eurjchem-2413	430	16	;	;	PUNCT
eurjchem-2413	430	17	castellano	castellano	NOUN
eurjchem-2413	430	18	,	,	PUNCT
eurjchem-2413	430	19	s.	s.	PROPN
eurjchem-2413	430	20	;	;	PUNCT
eurjchem-2413	430	21	sbardella	sbardella	NOUN
eurjchem-2413	430	22	,	,	PUNCT
eurjchem-2413	430	23	g.	g.	PROPN
eurjchem-2413	430	24	lysine	lysine	NOUN
eurjchem-2413	430	25	methyltransferase	methyltransferase	NOUN
eurjchem-2413	430	26	inhibitors	inhibitor	NOUN
eurjchem-2413	430	27	:	:	PUNCT
eurjchem-2413	430	28	where	where	SCONJ
eurjchem-2413	430	29	we	we	PRON
eurjchem-2413	430	30	are	be	AUX
eurjchem-2413	430	31	now	now	ADV
eurjchem-2413	430	32	.	.	PUNCT
eurjchem-2413	431	1	rsc	rsc	PROPN
eurjchem-2413	431	2	chem	chem	PROPN
eurjchem-2413	431	3	.	.	PUNCT
eurjchem-2413	432	1	biol	biol	PROPN
eurjchem-2413	432	2	.	.	PUNCT
eurjchem-2413	433	1	2022	2022	NUM
eurjchem-2413	433	2	,	,	PUNCT
eurjchem-2413	433	3	3	3	NUM
eurjchem-2413	433	4	,	,	PUNCT
eurjchem-2413	433	5	359–406	359–406	NUM
eurjchem-2413	433	6	.	.	PUNCT
eurjchem-2413	434	1	[	[	X
eurjchem-2413	434	2	12	12	NUM
eurjchem-2413	434	3	]	]	PUNCT
eurjchem-2413	434	4	.	.	PUNCT
eurjchem-2413	435	1	chang	chang	PROPN
eurjchem-2413	435	2	,	,	PUNCT
eurjchem-2413	435	3	c.-j	c.-j	PROPN
eurjchem-2413	435	4	.	.	PUNCT
eurjchem-2413	435	5	;	;	PUNCT
eurjchem-2413	435	6	hung	hung	PROPN
eurjchem-2413	435	7	,	,	PUNCT
eurjchem-2413	435	8	m.-c	m.-c	NOUN
eurjchem-2413	435	9	.	.	PUNCT
eurjchem-2413	436	1	the	the	DET
eurjchem-2413	436	2	role	role	NOUN
eurjchem-2413	436	3	of	of	ADP
eurjchem-2413	436	4	ezh2	ezh2	NOUN
eurjchem-2413	436	5	in	in	ADP
eurjchem-2413	436	6	tumour	tumour	NOUN
eurjchem-2413	436	7	progression	progression	NOUN
eurjchem-2413	436	8	.	.	PUNCT
eurjchem-2413	437	1	br	br	X
eurjchem-2413	437	2	.	.	PUNCT
eurjchem-2413	438	1	j.	j.	PROPN
eurjchem-2413	438	2	cancer	cancer	PROPN
eurjchem-2413	438	3	2012	2012	NUM
eurjchem-2413	438	4	,	,	PUNCT
eurjchem-2413	438	5	106	106	NUM
eurjchem-2413	438	6	,	,	PUNCT
eurjchem-2413	438	7	243–247	243–247	NUM
eurjchem-2413	438	8	.	.	PUNCT
eurjchem-2413	439	1	[	[	X
eurjchem-2413	439	2	13	13	NUM
eurjchem-2413	439	3	]	]	PUNCT
eurjchem-2413	439	4	.	.	PUNCT
eurjchem-2413	440	1	woo	woo	PROPN
eurjchem-2413	440	2	,	,	PUNCT
eurjchem-2413	440	3	j.	j.	PROPN
eurjchem-2413	440	4	;	;	PUNCT
eurjchem-2413	440	5	kim	kim	PROPN
eurjchem-2413	440	6	,	,	PUNCT
eurjchem-2413	440	7	h.-y	h.-y	NOUN
eurjchem-2413	440	8	.	.	PUNCT
eurjchem-2413	440	9	;	;	PUNCT
eurjchem-2413	440	10	byun	byun	NOUN
eurjchem-2413	440	11	,	,	PUNCT
eurjchem-2413	440	12	b.	b.	PROPN
eurjchem-2413	440	13	j.	j.	PROPN
eurjchem-2413	440	14	;	;	PUNCT
eurjchem-2413	440	15	chae	chae	PROPN
eurjchem-2413	440	16	,	,	PUNCT
eurjchem-2413	440	17	c.-h	c.-h	PROPN
eurjchem-2413	440	18	.	.	PUNCT
eurjchem-2413	440	19	;	;	PUNCT
eurjchem-2413	440	20	lee	lee	PROPN
eurjchem-2413	440	21	,	,	PUNCT
eurjchem-2413	440	22	j.	j.	PROPN
eurjchem-2413	440	23	y.	y.	PROPN
eurjchem-2413	440	24	;	;	PUNCT
eurjchem-2413	440	25	ryu	ryu	PROPN
eurjchem-2413	440	26	,	,	PUNCT
eurjchem-2413	440	27	s.	s.	PROPN
eurjchem-2413	440	28	y.	y.	PROPN
eurjchem-2413	440	29	;	;	PUNCT
eurjchem-2413	440	30	park	park	PROPN
eurjchem-2413	440	31	,	,	PUNCT
eurjchem-2413	440	32	w.k	w.k	PROPN
eurjchem-2413	440	33	.	.	PROPN
eurjchem-2413	440	34	;	;	PUNCT
eurjchem-2413	440	35	cho	cho	PROPN
eurjchem-2413	440	36	,	,	PUNCT
eurjchem-2413	440	37	h.	h.	PROPN
eurjchem-2413	440	38	;	;	PUNCT
eurjchem-2413	440	39	choi	choi	NOUN
eurjchem-2413	440	40	,	,	PUNCT
eurjchem-2413	440	41	g.	g.	PROPN
eurjchem-2413	440	42	biological	biological	ADJ
eurjchem-2413	440	43	evaluation	evaluation	NOUN
eurjchem-2413	440	44	of	of	ADP
eurjchem-2413	440	45	tanshindiols	tanshindiol	NOUN
eurjchem-2413	440	46	as	as	ADP
eurjchem-2413	440	47	ezh2	ezh2	PROPN
eurjchem-2413	440	48	histone	histone	NOUN
eurjchem-2413	440	49	methyltransferase	methyltransferase	NOUN
eurjchem-2413	440	50	inhibitors	inhibitor	NOUN
eurjchem-2413	440	51	.	.	PUNCT
eurjchem-2413	441	1	bioorg	bioorg	VERB
eurjchem-2413	441	2	.	.	PUNCT
eurjchem-2413	442	1	med	med	PROPN
eurjchem-2413	442	2	.	.	PROPN
eurjchem-2413	442	3	chem	chem	PROPN
eurjchem-2413	442	4	.	.	PUNCT
eurjchem-2413	443	1	lett	lett	PROPN
eurjchem-2413	443	2	.	.	PROPN
eurjchem-2413	443	3	2014	2014	NUM
eurjchem-2413	443	4	,	,	PUNCT
eurjchem-2413	443	5	24	24	NUM
eurjchem-2413	443	6	,	,	PUNCT
eurjchem-2413	443	7	2486–2492	2486–2492	NUM
eurjchem-2413	443	8	.	.	PUNCT
eurjchem-2413	444	1	[	[	X
eurjchem-2413	444	2	14	14	NUM
eurjchem-2413	444	3	]	]	SYM
eurjchem-2413	444	4	.	.	PUNCT
eurjchem-2413	444	5	nasveschuk	nasveschuk	PROPN
eurjchem-2413	444	6	,	,	PUNCT
eurjchem-2413	444	7	c.	c.	PROPN
eurjchem-2413	444	8	g.	g.	PROPN
eurjchem-2413	444	9	;	;	PUNCT
eurjchem-2413	444	10	gagnon	gagnon	PROPN
eurjchem-2413	444	11	,	,	PUNCT
eurjchem-2413	444	12	a.	a.	NOUN
eurjchem-2413	444	13	;	;	PUNCT
eurjchem-2413	444	14	garapaty	garapaty	NOUN
eurjchem-2413	444	15	-	-	PUNCT
eurjchem-2413	444	16	rao	rao	PROPN
eurjchem-2413	444	17	,	,	PUNCT
eurjchem-2413	444	18	s.	s.	PROPN
eurjchem-2413	444	19	;	;	PUNCT
eurjchem-2413	444	20	balasubramanian	balasubramanian	PROPN
eurjchem-2413	444	21	,	,	PUNCT
eurjchem-2413	444	22	s.	s.	PROPN
eurjchem-2413	444	23	;	;	PUNCT
eurjchem-2413	444	24	campbell	campbell	PROPN
eurjchem-2413	444	25	,	,	PUNCT
eurjchem-2413	444	26	r.	r.	PROPN
eurjchem-2413	444	27	;	;	PUNCT
eurjchem-2413	444	28	lee	lee	PROPN
eurjchem-2413	444	29	,	,	PUNCT
eurjchem-2413	444	30	c.	c.	PROPN
eurjchem-2413	444	31	;	;	PUNCT
eurjchem-2413	444	32	zhao	zhao	PROPN
eurjchem-2413	444	33	,	,	PUNCT
eurjchem-2413	444	34	f.	f.	PROPN
eurjchem-2413	444	35	;	;	PUNCT
eurjchem-2413	444	36	bergeron	bergeron	PROPN
eurjchem-2413	444	37	,	,	PUNCT
eurjchem-2413	444	38	l.	l.	PROPN
eurjchem-2413	444	39	;	;	PUNCT
eurjchem-2413	444	40	cummings	cummings	PROPN
eurjchem-2413	444	41	,	,	PUNCT
eurjchem-2413	444	42	r.	r.	PROPN
eurjchem-2413	444	43	;	;	PUNCT
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eurjchem-2413	444	45	,	,	PUNCT
eurjchem-2413	444	46	p.	p.	NOUN
eurjchem-2413	444	47	;	;	PUNCT
eurjchem-2413	444	48	audia	audia	PROPN
eurjchem-2413	444	49	,	,	PUNCT
eurjchem-2413	444	50	j.	j.	PROPN
eurjchem-2413	444	51	e.	e.	PROPN
eurjchem-2413	444	52	;	;	PUNCT
eurjchem-2413	444	53	albrecht	albrecht	PROPN
eurjchem-2413	444	54	,	,	PUNCT
eurjchem-2413	444	55	b.	b.	PROPN
eurjchem-2413	444	56	k.	k.	PROPN
eurjchem-2413	444	57	;	;	PUNCT
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eurjchem-2413	444	59	,	,	PUNCT
eurjchem-2413	444	60	j.-c	j.-c	PROPN
eurjchem-2413	444	61	.	.	PUNCT
eurjchem-2413	445	1	p.	p.	NOUN
eurjchem-2413	445	2	discovery	discovery	NOUN
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eurjchem-2413	445	4	optimization	optimization	NOUN
eurjchem-2413	445	5	of	of	ADP
eurjchem-2413	445	6	tetramethylpiperidinyl	tetramethylpiperidinyl	NOUN
eurjchem-2413	445	7	benzamides	benzamide	NOUN
eurjchem-2413	445	8	as	as	ADP
eurjchem-2413	445	9	inhibitors	inhibitor	NOUN
eurjchem-2413	445	10	of	of	ADP
eurjchem-2413	445	11	ezh2	ezh2	NOUN
eurjchem-2413	445	12	.	.	PUNCT
eurjchem-2413	446	1	acs	acs	PROPN
eurjchem-2413	446	2	med	me	VERB
eurjchem-2413	446	3	.	.	PUNCT
eurjchem-2413	447	1	chem	chem	PROPN
eurjchem-2413	447	2	.	.	PUNCT
eurjchem-2413	448	1	lett	lett	PROPN
eurjchem-2413	448	2	.	.	PROPN
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eurjchem-2413	448	4	,	,	PUNCT
eurjchem-2413	448	5	5	5	NUM
eurjchem-2413	448	6	,	,	PUNCT
eurjchem-2413	448	7	378–383	378–383	NUM
eurjchem-2413	448	8	.	.	PUNCT
eurjchem-2413	449	1	[	[	X
eurjchem-2413	449	2	15	15	NUM
eurjchem-2413	449	3	]	]	PUNCT
eurjchem-2413	449	4	.	.	PUNCT
eurjchem-2413	450	1	bradley	bradley	PROPN
eurjchem-2413	450	2	,	,	PUNCT
eurjchem-2413	450	3	w.	w.	PROPN
eurjchem-2413	450	4	d.	d.	PROPN
eurjchem-2413	450	5	;	;	PUNCT
eurjchem-2413	450	6	arora	arora	PROPN
eurjchem-2413	450	7	,	,	PUNCT
eurjchem-2413	450	8	s.	s.	PROPN
eurjchem-2413	450	9	;	;	PUNCT
eurjchem-2413	450	10	busby	busby	PROPN
eurjchem-2413	450	11	,	,	PUNCT
eurjchem-2413	450	12	j.	j.	PROPN
eurjchem-2413	450	13	;	;	PUNCT
eurjchem-2413	450	14	balasubramanian	balasubramanian	PROPN
eurjchem-2413	450	15	,	,	PUNCT
eurjchem-2413	450	16	s.	s.	PROPN
eurjchem-2413	450	17	;	;	PUNCT
eurjchem-2413	450	18	gehling	gehle	VERB
eurjchem-2413	450	19	,	,	PUNCT
eurjchem-2413	450	20	v.	v.	PROPN
eurjchem-2413	450	21	s.	s.	PROPN
eurjchem-2413	450	22	;	;	PUNCT
eurjchem-2413	450	23	nasveschuk	nasveschuk	NOUN
eurjchem-2413	450	24	,	,	PUNCT
eurjchem-2413	450	25	c.	c.	PROPN
eurjchem-2413	450	26	g.	g.	PROPN
eurjchem-2413	450	27	;	;	PUNCT
eurjchem-2413	450	28	vaswani	vaswani	NOUN
eurjchem-2413	450	29	,	,	PUNCT
eurjchem-2413	450	30	r.	r.	PROPN
eurjchem-2413	450	31	g.	g.	PROPN
eurjchem-2413	450	32	;	;	PUNCT
eurjchem-2413	450	33	yuan	yuan	NOUN
eurjchem-2413	450	34	,	,	PUNCT
eurjchem-2413	450	35	c.-c	c.-c	PROPN
eurjchem-2413	450	36	.	.	PUNCT
eurjchem-2413	450	37	;	;	PUNCT
eurjchem-2413	450	38	hatton	hatton	PROPN
eurjchem-2413	450	39	,	,	PUNCT
eurjchem-2413	450	40	c.	c.	PROPN
eurjchem-2413	450	41	;	;	PUNCT
eurjchem-2413	450	42	zhao	zhao	PROPN
eurjchem-2413	450	43	,	,	PUNCT
eurjchem-2413	450	44	f.	f.	PROPN
eurjchem-2413	450	45	;	;	PUNCT
eurjchem-2413	450	46	williamson	williamson	PROPN
eurjchem-2413	450	47	,	,	PUNCT
eurjchem-2413	450	48	k.	k.	PROPN
eurjchem-2413	450	49	e.	e.	PROPN
eurjchem-2413	450	50	;	;	PUNCT
eurjchem-2413	450	51	iyer	iyer	PROPN
eurjchem-2413	450	52	,	,	PUNCT
eurjchem-2413	450	53	p.	p.	PROPN
eurjchem-2413	450	54	;	;	PUNCT
eurjchem-2413	450	55	méndez	méndez	PROPN
eurjchem-2413	450	56	,	,	PUNCT
eurjchem-2413	450	57	j.	j.	PROPN
eurjchem-2413	450	58	;	;	PUNCT
eurjchem-2413	450	59	campbell	campbell	PROPN
eurjchem-2413	450	60	,	,	PUNCT
eurjchem-2413	450	61	r.	r.	PROPN
eurjchem-2413	450	62	;	;	PUNCT
eurjchem-2413	450	63	cantone	cantone	NOUN
eurjchem-2413	450	64	,	,	PUNCT
eurjchem-2413	450	65	n.	n.	NOUN
eurjchem-2413	450	66	;	;	PUNCT
eurjchem-2413	450	67	garapaty	garapaty	NOUN
eurjchem-2413	450	68	-	-	PUNCT
eurjchem-2413	450	69	rao	rao	PROPN
eurjchem-2413	450	70	,	,	PUNCT
eurjchem-2413	450	71	s.	s.	PROPN
eurjchem-2413	450	72	;	;	PUNCT
eurjchem-2413	450	73	audia	audia	PROPN
eurjchem-2413	450	74	,	,	PUNCT
eurjchem-2413	450	75	j.	j.	PROPN
eurjchem-2413	450	76	e.	e.	PROPN
eurjchem-2413	450	77	;	;	PUNCT
eurjchem-2413	450	78	cook	cook	VERB
eurjchem-2413	450	79	,	,	PUNCT
eurjchem-2413	450	80	a.	a.	PROPN
eurjchem-2413	450	81	s.	s.	PROPN
eurjchem-2413	450	82	;	;	PUNCT
eurjchem-2413	450	83	dakin	dakin	PROPN
eurjchem-2413	450	84	,	,	PUNCT
eurjchem-2413	450	85	l.	l.	PROPN
eurjchem-2413	450	86	a.	a.	PROPN
eurjchem-2413	450	87	;	;	PUNCT
eurjchem-2413	450	88	albrecht	albrecht	PROPN
eurjchem-2413	450	89	,	,	PUNCT
eurjchem-2413	450	90	b.	b.	PROPN
eurjchem-2413	450	91	k.	k.	PROPN
eurjchem-2413	450	92	;	;	PUNCT
eurjchem-2413	450	93	harmange	harmange	VERB
eurjchem-2413	450	94	,	,	PUNCT
eurjchem-2413	450	95	j.-c	j.-c	PROPN
eurjchem-2413	450	96	.	.	PUNCT
eurjchem-2413	450	97	;	;	PUNCT
eurjchem-2413	451	1	daniels	daniels	PROPN
eurjchem-2413	451	2	,	,	PUNCT
eurjchem-2413	451	3	d.	d.	PROPN
eurjchem-2413	451	4	l.	l.	PROPN
eurjchem-2413	451	5	;	;	PUNCT
eurjchem-2413	451	6	cummings	cummings	PROPN
eurjchem-2413	451	7	,	,	PUNCT
eurjchem-2413	451	8	r.	r.	PROPN
eurjchem-2413	451	9	t.	t.	PROPN
eurjchem-2413	451	10	;	;	PUNCT
eurjchem-2413	451	11	bryant	bryant	PROPN
eurjchem-2413	451	12	,	,	PUNCT
eurjchem-2413	451	13	b.	b.	PROPN
eurjchem-2413	451	14	m.	m.	PROPN
eurjchem-2413	451	15	;	;	PUNCT
eurjchem-2413	451	16	normant	normant	PROPN
eurjchem-2413	451	17	,	,	PUNCT
eurjchem-2413	451	18	e.	e.	PROPN
eurjchem-2413	451	19	;	;	PUNCT
eurjchem-2413	451	20	trojer	trojer	PROPN
eurjchem-2413	451	21	,	,	PUNCT
eurjchem-2413	451	22	p.	p.	NOUN
eurjchem-2413	451	23	ezh2	ezh2	PROPN
eurjchem-2413	451	24	inhibitor	inhibitor	NOUN
eurjchem-2413	451	25	efficacy	efficacy	NOUN
eurjchem-2413	451	26	in	in	ADP
eurjchem-2413	451	27	non	non	ADJ
eurjchem-2413	451	28	-	-	ADJ
eurjchem-2413	451	29	hodgkin	hodgkin	ADJ
eurjchem-2413	451	30	’s	’s	PART
eurjchem-2413	451	31	lymphoma	lymphoma	NOUN
eurjchem-2413	451	32	does	do	AUX
eurjchem-2413	451	33	not	not	PART
eurjchem-2413	451	34	require	require	VERB
eurjchem-2413	451	35	suppression	suppression	NOUN
eurjchem-2413	451	36	of	of	ADP
eurjchem-2413	451	37	h3k27	h3k27	PROPN
eurjchem-2413	451	38	monomethylation	monomethylation	NOUN
eurjchem-2413	451	39	.	.	PUNCT
eurjchem-2413	452	1	chem	chem	NOUN
eurjchem-2413	452	2	.	.	PUNCT
eurjchem-2413	453	1	biol	biol	PROPN
eurjchem-2413	453	2	.	.	PUNCT
eurjchem-2413	454	1	2014	2014	NUM
eurjchem-2413	454	2	,	,	PUNCT
eurjchem-2413	454	3	21	21	NUM
eurjchem-2413	454	4	,	,	PUNCT
eurjchem-2413	454	5	1463–1475	1463–1475	NUM
eurjchem-2413	454	6	.	.	PUNCT
eurjchem-2413	455	1	[	[	X
eurjchem-2413	455	2	16	16	NUM
eurjchem-2413	455	3	]	]	PUNCT
eurjchem-2413	455	4	.	.	PUNCT
eurjchem-2413	456	1	siddiqui	siddiqui	PROPN
eurjchem-2413	456	2	,	,	PUNCT
eurjchem-2413	456	3	s.	s.	PROPN
eurjchem-2413	456	4	k.	k.	PROPN
eurjchem-2413	456	5	;	;	PUNCT
eurjchem-2413	456	6	sahayasheela	sahayasheela	PROPN
eurjchem-2413	456	7	,	,	PUNCT
eurjchem-2413	456	8	v.	v.	PROPN
eurjchem-2413	456	9	j.	j.	PROPN
eurjchem-2413	456	10	;	;	PUNCT
eurjchem-2413	456	11	kolluru	kolluru	PROPN
eurjchem-2413	456	12	,	,	PUNCT
eurjchem-2413	456	13	s.	s.	PROPN
eurjchem-2413	456	14	;	;	PUNCT
eurjchem-2413	456	15	pandian	pandian	PROPN
eurjchem-2413	456	16	,	,	PUNCT
eurjchem-2413	456	17	g.	g.	PROPN
eurjchem-2413	456	18	n.	n.	PROPN
eurjchem-2413	456	19	;	;	PUNCT
eurjchem-2413	456	20	santhoshkumar	santhoshkumar	PROPN
eurjchem-2413	456	21	,	,	PUNCT
eurjchem-2413	456	22	t.	t.	PROPN
eurjchem-2413	456	23	r.	r.	PROPN
eurjchem-2413	456	24	;	;	PUNCT
eurjchem-2413	456	25	dan	dan	PROPN
eurjchem-2413	456	26	,	,	PUNCT
eurjchem-2413	456	27	v.	v.	ADP
eurjchem-2413	456	28	m.	m.	NOUN
eurjchem-2413	456	29	;	;	PUNCT
eurjchem-2413	456	30	ramana	ramana	PROPN
eurjchem-2413	456	31	,	,	PUNCT
eurjchem-2413	456	32	c.	c.	PROPN
eurjchem-2413	456	33	v.	v.	PROPN
eurjchem-2413	456	34	discovery	discovery	PROPN
eurjchem-2413	456	35	of	of	ADP
eurjchem-2413	456	36	3(benzofuran-2	3(benzofuran-2	PROPN
eurjchem-2413	456	37	-	-	ADJ
eurjchem-2413	456	38	ylmethyl)-1h	ylmethyl)-1h	ADJ
eurjchem-2413	456	39	-	-	PUNCT
eurjchem-2413	456	40	indole	indole	ADJ
eurjchem-2413	456	41	derivatives	derivative	NOUN
eurjchem-2413	456	42	as	as	ADP
eurjchem-2413	456	43	potential	potential	ADJ
eurjchem-2413	456	44	autophagy	autophagy	ADJ
eurjchem-2413	456	45	inducers	inducer	NOUN
eurjchem-2413	456	46	in	in	ADP
eurjchem-2413	456	47	cervical	cervical	ADJ
eurjchem-2413	456	48	cancer	cancer	NOUN
eurjchem-2413	456	49	cells	cell	NOUN
eurjchem-2413	456	50	.	.	PUNCT
eurjchem-2413	457	1	bioorg	bioorg	PROPN
eurjchem-2413	457	2	.	.	PUNCT
eurjchem-2413	458	1	med	med	PROPN
eurjchem-2413	458	2	.	.	PROPN
eurjchem-2413	458	3	chem	chem	PROPN
eurjchem-2413	458	4	.	.	PUNCT
eurjchem-2413	459	1	lett	lett	PROPN
eurjchem-2413	459	2	.	.	PUNCT
eurjchem-2413	460	1	2020	2020	NUM
eurjchem-2413	460	2	,	,	PUNCT
eurjchem-2413	460	3	30	30	NUM
eurjchem-2413	460	4	,	,	PUNCT
eurjchem-2413	460	5	127431	127431	NUM
eurjchem-2413	460	6	.	.	PUNCT
eurjchem-2413	461	1	[	[	X
eurjchem-2413	461	2	17	17	NUM
eurjchem-2413	461	3	]	]	PUNCT
eurjchem-2413	461	4	.	.	PUNCT
eurjchem-2413	462	1	al	al	PROPN
eurjchem-2413	462	2	-	-	PUNCT
eurjchem-2413	462	3	akra	akra	PROPN
eurjchem-2413	462	4	,	,	PUNCT
eurjchem-2413	462	5	l.	l.	PROPN
eurjchem-2413	462	6	;	;	PUNCT
eurjchem-2413	462	7	bae	bae	PROPN
eurjchem-2413	462	8	,	,	PUNCT
eurjchem-2413	462	9	d.-h	d.-h	PROPN
eurjchem-2413	462	10	.	.	PUNCT
eurjchem-2413	462	11	;	;	PUNCT
eurjchem-2413	462	12	leck	leck	PROPN
eurjchem-2413	462	13	,	,	PUNCT
eurjchem-2413	462	14	l.	l.	PROPN
eurjchem-2413	462	15	y.	y.	PROPN
eurjchem-2413	462	16	w.	w.	PROPN
eurjchem-2413	462	17	;	;	PUNCT
eurjchem-2413	462	18	richardson	richardson	PROPN
eurjchem-2413	462	19	,	,	PUNCT
eurjchem-2413	462	20	d.	d.	PROPN
eurjchem-2413	462	21	r.	r.	PROPN
eurjchem-2413	462	22	;	;	PUNCT
eurjchem-2413	462	23	jansson	jansson	PROPN
eurjchem-2413	462	24	,	,	PUNCT
eurjchem-2413	462	25	p.	p.	PROPN
eurjchem-2413	462	26	j.	j.	PROPN
eurjchem-2413	463	1	the	the	DET
eurjchem-2413	463	2	biochemical	biochemical	ADJ
eurjchem-2413	463	3	and	and	CCONJ
eurjchem-2413	463	4	molecular	molecular	ADJ
eurjchem-2413	463	5	mechanisms	mechanism	NOUN
eurjchem-2413	463	6	involved	involve	VERB
eurjchem-2413	463	7	in	in	ADP
eurjchem-2413	463	8	the	the	DET
eurjchem-2413	463	9	role	role	NOUN
eurjchem-2413	463	10	of	of	ADP
eurjchem-2413	463	11	tumor	tumor	PROPN
eurjchem-2413	463	12	micro	micro	NOUN
eurjchem-2413	463	13	-	-	NOUN
eurjchem-2413	463	14	environment	environment	ADJ
eurjchem-2413	463	15	stress	stress	NOUN
eurjchem-2413	463	16	in	in	ADP
eurjchem-2413	463	17	development	development	NOUN
eurjchem-2413	463	18	of	of	ADP
eurjchem-2413	463	19	drug	drug	NOUN
eurjchem-2413	463	20	resistance	resistance	NOUN
eurjchem-2413	463	21	.	.	PUNCT
eurjchem-2413	464	1	biochim	biochim	NOUN
eurjchem-2413	464	2	.	.	PUNCT
eurjchem-2413	465	1	biophys	biophy	NOUN
eurjchem-2413	465	2	.	.	PUNCT
eurjchem-2413	466	1	acta	acta	PROPN
eurjchem-2413	466	2	gen	gen	PROPN
eurjchem-2413	466	3	.	.	PROPN
eurjchem-2413	466	4	subj	subj	PROPN
eurjchem-2413	466	5	.	.	PUNCT
eurjchem-2413	467	1	2019	2019	NUM
eurjchem-2413	467	2	,	,	PUNCT
eurjchem-2413	467	3	1863	1863	NUM
eurjchem-2413	467	4	,	,	PUNCT
eurjchem-2413	467	5	1390–1397	1390–1397	NUM
eurjchem-2413	467	6	.	.	PUNCT
eurjchem-2413	468	1	[	[	X
eurjchem-2413	468	2	18	18	NUM
eurjchem-2413	468	3	]	]	PUNCT
eurjchem-2413	468	4	.	.	PUNCT
eurjchem-2413	469	1	mu	mu	PROPN
eurjchem-2413	469	2	,	,	PUNCT
eurjchem-2413	469	3	l.-m	l.-m	PROPN
eurjchem-2413	469	4	.	.	PUNCT
eurjchem-2413	469	5	;	;	PUNCT
eurjchem-2413	469	6	ju	ju	PROPN
eurjchem-2413	469	7	,	,	PUNCT
eurjchem-2413	469	8	r.-j	r.-j	PROPN
eurjchem-2413	469	9	.	.	PUNCT
eurjchem-2413	469	10	;	;	PUNCT
eurjchem-2413	470	1	liu	liu	PROPN
eurjchem-2413	470	2	,	,	PUNCT
eurjchem-2413	470	3	r.	r.	PROPN
eurjchem-2413	470	4	;	;	PUNCT
eurjchem-2413	470	5	bu	bu	ADP
eurjchem-2413	470	6	,	,	PUNCT
eurjchem-2413	470	7	y.-z	y.-z	PROPN
eurjchem-2413	470	8	.	.	PUNCT
eurjchem-2413	470	9	;	;	PUNCT
eurjchem-2413	470	10	zhang	zhang	PROPN
eurjchem-2413	470	11	,	,	PUNCT
eurjchem-2413	470	12	j.-y	j.-y	PROPN
eurjchem-2413	470	13	.	.	PUNCT
eurjchem-2413	470	14	;	;	PUNCT
eurjchem-2413	470	15	li	li	PROPN
eurjchem-2413	470	16	,	,	PUNCT
eurjchem-2413	470	17	x.-q	x.-q	PROPN
eurjchem-2413	470	18	.	.	PROPN
eurjchem-2413	470	19	;	;	PUNCT
eurjchem-2413	470	20	zeng	zeng	PROPN
eurjchem-2413	470	21	,	,	PUNCT
eurjchem-2413	470	22	f.	f.	PROPN
eurjchem-2413	470	23	;	;	PUNCT
eurjchem-2413	470	24	lu	lu	PROPN
eurjchem-2413	470	25	,	,	PUNCT
eurjchem-2413	470	26	w.-l	w.-l	PROPN
eurjchem-2413	470	27	.	.	PUNCT
eurjchem-2413	471	1	dual	dual	ADJ
eurjchem-2413	471	2	-	-	PUNCT
eurjchem-2413	471	3	functional	functional	ADJ
eurjchem-2413	471	4	drug	drug	NOUN
eurjchem-2413	471	5	liposomes	liposome	NOUN
eurjchem-2413	471	6	in	in	ADP
eurjchem-2413	471	7	treatment	treatment	NOUN
eurjchem-2413	471	8	of	of	ADP
eurjchem-2413	471	9	resistant	resistant	ADJ
eurjchem-2413	471	10	cancers	cancer	NOUN
eurjchem-2413	471	11	.	.	PUNCT
eurjchem-2413	472	1	adv	adv	PROPN
eurjchem-2413	472	2	.	.	PUNCT
eurjchem-2413	472	3	drug	drug	PROPN
eurjchem-2413	472	4	deliv	deliv	PROPN
eurjchem-2413	472	5	.	.	PUNCT
eurjchem-2413	473	1	rev	rev	PROPN
eurjchem-2413	473	2	.	.	PROPN
eurjchem-2413	473	3	2017	2017	NUM
eurjchem-2413	473	4	,	,	PUNCT
eurjchem-2413	473	5	115	115	NUM
eurjchem-2413	473	6	,	,	PUNCT
eurjchem-2413	473	7	46–56	46–56	NUM
eurjchem-2413	473	8	.	.	PUNCT
eurjchem-2413	474	1	[	[	X
eurjchem-2413	474	2	19	19	NUM
eurjchem-2413	474	3	]	]	PUNCT
eurjchem-2413	474	4	.	.	PUNCT
eurjchem-2413	475	1	jia	jia	PROPN
eurjchem-2413	475	2	,	,	PUNCT
eurjchem-2413	475	3	y.	y.	PROPN
eurjchem-2413	475	4	;	;	PUNCT
eurjchem-2413	475	5	wen	wen	PROPN
eurjchem-2413	475	6	,	,	PUNCT
eurjchem-2413	475	7	x.	x.	PROPN
eurjchem-2413	475	8	;	;	PUNCT
eurjchem-2413	475	9	gong	gong	PROPN
eurjchem-2413	475	10	,	,	PUNCT
eurjchem-2413	475	11	y.	y.	PROPN
eurjchem-2413	475	12	;	;	PUNCT
eurjchem-2413	475	13	wang	wang	PROPN
eurjchem-2413	475	14	,	,	PUNCT
eurjchem-2413	475	15	x.	x.	PROPN
eurjchem-2413	475	16	current	current	ADJ
eurjchem-2413	475	17	scenario	scenario	NOUN
eurjchem-2413	475	18	of	of	ADP
eurjchem-2413	475	19	indole	indole	ADJ
eurjchem-2413	475	20	derivatives	derivative	NOUN
eurjchem-2413	475	21	with	with	ADP
eurjchem-2413	475	22	potential	potential	ADJ
eurjchem-2413	475	23	anti	anti	ADJ
eurjchem-2413	475	24	-	-	ADJ
eurjchem-2413	475	25	drug	drug	ADJ
eurjchem-2413	475	26	-	-	PUNCT
eurjchem-2413	475	27	resistant	resistant	ADJ
eurjchem-2413	475	28	cancer	cancer	NOUN
eurjchem-2413	475	29	activity	activity	NOUN
eurjchem-2413	475	30	.	.	PUNCT
eurjchem-2413	476	1	eur	eur	PROPN
eurjchem-2413	476	2	.	.	PUNCT
eurjchem-2413	477	1	j.	j.	PROPN
eurjchem-2413	477	2	med	med	PROPN
eurjchem-2413	477	3	.	.	PROPN
eurjchem-2413	477	4	chem	chem	PROPN
eurjchem-2413	477	5	.	.	PUNCT
eurjchem-2413	478	1	2020	2020	NUM
eurjchem-2413	478	2	,	,	PUNCT
eurjchem-2413	478	3	200	200	NUM
eurjchem-2413	478	4	,	,	PUNCT
eurjchem-2413	478	5	112359	112359	NUM
eurjchem-2413	478	6	.	.	PUNCT
eurjchem-2413	479	1	[	[	X
eurjchem-2413	479	2	20	20	NUM
eurjchem-2413	479	3	]	]	PUNCT
eurjchem-2413	479	4	.	.	PUNCT
eurjchem-2413	480	1	napiórkowska	napiórkowska	PROPN
eurjchem-2413	480	2	,	,	PUNCT
eurjchem-2413	480	3	m.	m.	NOUN
eurjchem-2413	480	4	;	;	PUNCT
eurjchem-2413	480	5	cieślak	cieślak	ADJ
eurjchem-2413	480	6	,	,	PUNCT
eurjchem-2413	480	7	m.	m.	NOUN
eurjchem-2413	480	8	;	;	PUNCT
eurjchem-2413	480	9	kaźmierczak	kaźmierczak	ADJ
eurjchem-2413	480	10	-	-	PUNCT
eurjchem-2413	480	11	barańska	barańska	NOUN
eurjchem-2413	480	12	,	,	PUNCT
eurjchem-2413	480	13	j.	j.	PROPN
eurjchem-2413	480	14	;	;	PUNCT
eurjchem-2413	480	15	królewskagolińska	królewskagolińska	PROPN
eurjchem-2413	480	16	,	,	PUNCT
eurjchem-2413	480	17	k.	k.	PROPN
eurjchem-2413	480	18	;	;	PUNCT
eurjchem-2413	480	19	nawrot	nawrot	PROPN
eurjchem-2413	480	20	,	,	PUNCT
eurjchem-2413	480	21	b.	b.	NOUN
eurjchem-2413	480	22	synthesis	synthesis	NOUN
eurjchem-2413	480	23	of	of	ADP
eurjchem-2413	480	24	new	new	ADJ
eurjchem-2413	480	25	derivatives	derivative	NOUN
eurjchem-2413	480	26	of	of	ADP
eurjchem-2413	480	27	benzofuran	benzofuran	NOUN
eurjchem-2413	480	28	as	as	ADP
eurjchem-2413	480	29	potential	potential	ADJ
eurjchem-2413	480	30	anticancer	anticancer	NOUN
eurjchem-2413	480	31	agents	agent	NOUN
eurjchem-2413	480	32	.	.	PUNCT
eurjchem-2413	481	1	molecules	molecule	NOUN
eurjchem-2413	481	2	2019	2019	NUM
eurjchem-2413	481	3	,	,	PUNCT
eurjchem-2413	481	4	24	24	NUM
eurjchem-2413	481	5	,	,	PUNCT
eurjchem-2413	481	6	1529	1529	NUM
eurjchem-2413	481	7	.	.	PUNCT
eurjchem-2413	482	1	[	[	X
eurjchem-2413	482	2	21	21	NUM
eurjchem-2413	482	3	]	]	PUNCT
eurjchem-2413	482	4	.	.	PUNCT
eurjchem-2413	483	1	yap	yap	PROPN
eurjchem-2413	483	2	,	,	PUNCT
eurjchem-2413	483	3	c.	c.	PROPN
eurjchem-2413	483	4	w.	w.	PROPN
eurjchem-2413	483	5	padel	padel	PROPN
eurjchem-2413	483	6	-	-	PUNCT
eurjchem-2413	483	7	descriptor	descriptor	NOUN
eurjchem-2413	483	8	:	:	PUNCT
eurjchem-2413	483	9	an	an	DET
eurjchem-2413	483	10	open	open	ADJ
eurjchem-2413	483	11	source	source	NOUN
eurjchem-2413	483	12	software	software	NOUN
eurjchem-2413	483	13	to	to	PART
eurjchem-2413	483	14	calculate	calculate	VERB
eurjchem-2413	483	15	molecular	molecular	ADJ
eurjchem-2413	483	16	descriptors	descriptor	NOUN
eurjchem-2413	483	17	and	and	CCONJ
eurjchem-2413	483	18	fingerprints	fingerprint	NOUN
eurjchem-2413	483	19	.	.	PUNCT
eurjchem-2413	484	1	j.	j.	PROPN
eurjchem-2413	484	2	comput	comput	PROPN
eurjchem-2413	484	3	.	.	PUNCT
eurjchem-2413	485	1	chem	chem	NOUN
eurjchem-2413	485	2	.	.	PUNCT
eurjchem-2413	486	1	2011	2011	NUM
eurjchem-2413	486	2	,	,	PUNCT
eurjchem-2413	486	3	32	32	NUM
eurjchem-2413	486	4	,	,	PUNCT
eurjchem-2413	486	5	1466–1474	1466–1474	NUM
eurjchem-2413	486	6	.	.	PUNCT
eurjchem-2413	487	1	[	[	X
eurjchem-2413	487	2	22	22	NUM
eurjchem-2413	487	3	]	]	PUNCT
eurjchem-2413	487	4	.	.	PUNCT
eurjchem-2413	488	1	hanwell	hanwell	PROPN
eurjchem-2413	488	2	,	,	PUNCT
eurjchem-2413	488	3	m.	m.	PROPN
eurjchem-2413	488	4	d.	d.	PROPN
eurjchem-2413	488	5	;	;	PUNCT
eurjchem-2413	488	6	curtis	curtis	PROPN
eurjchem-2413	488	7	,	,	PUNCT
eurjchem-2413	488	8	d.	d.	PROPN
eurjchem-2413	488	9	e.	e.	PROPN
eurjchem-2413	488	10	;	;	PUNCT
eurjchem-2413	488	11	lonie	lonie	PROPN
eurjchem-2413	488	12	,	,	PUNCT
eurjchem-2413	488	13	d.	d.	PROPN
eurjchem-2413	488	14	c.	c.	PROPN
eurjchem-2413	488	15	;	;	PUNCT
eurjchem-2413	488	16	vandermeersch	vandermeersch	PROPN
eurjchem-2413	488	17	,	,	PUNCT
eurjchem-2413	488	18	t.	t.	PROPN
eurjchem-2413	488	19	;	;	PUNCT
eurjchem-2413	488	20	zurek	zurek	PROPN
eurjchem-2413	488	21	,	,	PUNCT
eurjchem-2413	488	22	e.	e.	PROPN
eurjchem-2413	488	23	;	;	PUNCT
eurjchem-2413	488	24	hutchison	hutchison	PROPN
eurjchem-2413	488	25	,	,	PUNCT
eurjchem-2413	488	26	g.	g.	PROPN
eurjchem-2413	488	27	r.	r.	PROPN
eurjchem-2413	488	28	avogadro	avogadro	PROPN
eurjchem-2413	488	29	:	:	PUNCT
eurjchem-2413	488	30	an	an	DET
eurjchem-2413	488	31	advanced	advanced	ADJ
eurjchem-2413	488	32	semantic	semantic	ADJ
eurjchem-2413	488	33	chemical	chemical	NOUN
eurjchem-2413	488	34	editor	editor	NOUN
eurjchem-2413	488	35	,	,	PUNCT
eurjchem-2413	488	36	visualization	visualization	NOUN
eurjchem-2413	488	37	,	,	PUNCT
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eurjchem-2413	488	39	analysis	analysis	NOUN
eurjchem-2413	488	40	platform	platform	NOUN
eurjchem-2413	488	41	.	.	PUNCT
eurjchem-2413	489	1	j.	j.	PROPN
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eurjchem-2413	490	2	,	,	PUNCT
eurjchem-2413	490	3	4	4	NUM
eurjchem-2413	490	4	,	,	PUNCT
eurjchem-2413	490	5	17	17	NUM
eurjchem-2413	490	6	.	.	PUNCT
eurjchem-2413	491	1	[	[	X
eurjchem-2413	491	2	23	23	NUM
eurjchem-2413	491	3	]	]	PUNCT
eurjchem-2413	491	4	.	.	PUNCT
eurjchem-2413	492	1	gramatica	gramatica	PROPN
eurjchem-2413	492	2	,	,	PUNCT
eurjchem-2413	492	3	p.	p.	PROPN
eurjchem-2413	492	4	;	;	PUNCT
eurjchem-2413	492	5	chirico	chirico	PROPN
eurjchem-2413	492	6	,	,	PUNCT
eurjchem-2413	492	7	n.	n.	PROPN
eurjchem-2413	492	8	;	;	PUNCT
eurjchem-2413	492	9	papa	papa	PROPN
eurjchem-2413	492	10	,	,	PUNCT
eurjchem-2413	492	11	e.	e.	PROPN
eurjchem-2413	492	12	;	;	PUNCT
eurjchem-2413	492	13	cassani	cassani	PROPN
eurjchem-2413	492	14	,	,	PUNCT
eurjchem-2413	492	15	s.	s.	PROPN
eurjchem-2413	492	16	;	;	PUNCT
eurjchem-2413	492	17	kovarich	kovarich	PROPN
eurjchem-2413	492	18	,	,	PUNCT
eurjchem-2413	492	19	s.	s.	PROPN
eurjchem-2413	492	20	qsarins	qsarin	VERB
eurjchem-2413	492	21	:	:	PUNCT
eurjchem-2413	492	22	a	a	DET
eurjchem-2413	492	23	new	new	ADJ
eurjchem-2413	492	24	software	software	NOUN
eurjchem-2413	492	25	for	for	ADP
eurjchem-2413	492	26	the	the	DET
eurjchem-2413	492	27	development	development	NOUN
eurjchem-2413	492	28	,	,	PUNCT
eurjchem-2413	492	29	analysis	analysis	NOUN
eurjchem-2413	492	30	,	,	PUNCT
eurjchem-2413	492	31	and	and	CCONJ
eurjchem-2413	492	32	validation	validation	NOUN
eurjchem-2413	492	33	of	of	ADP
eurjchem-2413	492	34	qsar	qsar	NOUN
eurjchem-2413	492	35	mlr	mlr	NOUN
eurjchem-2413	492	36	models	model	NOUN
eurjchem-2413	492	37	.	.	PUNCT
eurjchem-2413	493	1	j.	j.	PROPN
eurjchem-2413	493	2	comput	comput	PROPN
eurjchem-2413	493	3	.	.	PUNCT
eurjchem-2413	494	1	chem	chem	NOUN
eurjchem-2413	494	2	.	.	PUNCT
eurjchem-2413	495	1	2013	2013	NUM
eurjchem-2413	495	2	,	,	PUNCT
eurjchem-2413	495	3	34	34	NUM
eurjchem-2413	495	4	,	,	PUNCT
eurjchem-2413	495	5	2121–2132	2121–2132	NUM
eurjchem-2413	495	6	.	.	PUNCT
eurjchem-2413	496	1	[	[	X
eurjchem-2413	496	2	24	24	NUM
eurjchem-2413	496	3	]	]	PUNCT
eurjchem-2413	496	4	.	.	PUNCT
eurjchem-2413	497	1	cañizares	cañizare	NOUN
eurjchem-2413	497	2	-	-	PUNCT
eurjchem-2413	497	3	carmenate	carmenate	ADJ
eurjchem-2413	497	4	,	,	PUNCT
eurjchem-2413	497	5	y.	y.	PROPN
eurjchem-2413	497	6	;	;	PUNCT
eurjchem-2413	497	7	campos	campos	PROPN
eurjchem-2413	497	8	delgado	delgado	PROPN
eurjchem-2413	497	9	,	,	PUNCT
eurjchem-2413	497	10	l.	l.	PROPN
eurjchem-2413	497	11	e.	e.	PROPN
eurjchem-2413	497	12	;	;	PUNCT
eurjchem-2413	497	13	torrens	torrens	PROPN
eurjchem-2413	497	14	,	,	PUNCT
eurjchem-2413	497	15	f.	f.	PROPN
eurjchem-2413	497	16	;	;	PUNCT
eurjchem-2413	497	17	castillogarit	castillogarit	PROPN
eurjchem-2413	497	18	,	,	PUNCT
eurjchem-2413	497	19	j.	j.	PROPN
eurjchem-2413	497	20	a.	a.	PROPN
eurjchem-2413	497	21	thorough	thorough	PROPN
eurjchem-2413	497	22	evaluation	evaluation	NOUN
eurjchem-2413	497	23	of	of	ADP
eurjchem-2413	497	24	oecd	oecd	PROPN
eurjchem-2413	497	25	principles	principle	NOUN
eurjchem-2413	497	26	in	in	ADP
eurjchem-2413	497	27	modelling	modelling	NOUN
eurjchem-2413	497	28	of	of	ADP
eurjchem-2413	497	29	1[(2	1[(2	ADJ
eurjchem-2413	497	30	-	-	PUNCT
eurjchem-2413	497	31	hydroxyethoxy)methyl]-6-(phenylthio)thymine	hydroxyethoxy)methyl]-6-(phenylthio)thymine	ADJ
eurjchem-2413	497	32	derivatives	derivative	NOUN
eurjchem-2413	497	33	using	use	VERB
eurjchem-2413	497	34	qsarins	qsarin	NOUN
eurjchem-2413	497	35	.	.	PUNCT
eurjchem-2413	498	1	sar	sar	PROPN
eurjchem-2413	498	2	qsar	qsar	PROPN
eurjchem-2413	498	3	environ	environ	PROPN
eurjchem-2413	498	4	.	.	PUNCT
eurjchem-2413	499	1	res	re	NOUN
eurjchem-2413	499	2	.	.	PUNCT
eurjchem-2413	499	3	2020	2020	NUM
eurjchem-2413	499	4	,	,	PUNCT
eurjchem-2413	499	5	31	31	NUM
eurjchem-2413	499	6	,	,	PUNCT
eurjchem-2413	499	7	741–759	741–759	NUM
eurjchem-2413	499	8	.	.	PUNCT
eurjchem-2413	500	1	[	[	X
eurjchem-2413	500	2	25	25	NUM
eurjchem-2413	500	3	]	]	PUNCT
eurjchem-2413	500	4	.	.	PUNCT
eurjchem-2413	501	1	morris	morris	PROPN
eurjchem-2413	501	2	,	,	PUNCT
eurjchem-2413	501	3	g.	g.	PROPN
eurjchem-2413	501	4	m.	m.	PROPN
eurjchem-2413	501	5	;	;	PUNCT
eurjchem-2413	501	6	huey	huey	PROPN
eurjchem-2413	501	7	,	,	PUNCT
eurjchem-2413	501	8	r.	r.	PROPN
eurjchem-2413	501	9	;	;	PUNCT
eurjchem-2413	501	10	lindstrom	lindstrom	PROPN
eurjchem-2413	501	11	,	,	PUNCT
eurjchem-2413	501	12	w.	w.	PROPN
eurjchem-2413	501	13	;	;	PUNCT
eurjchem-2413	501	14	sanner	sanner	NOUN
eurjchem-2413	501	15	,	,	PUNCT
eurjchem-2413	501	16	m.	m.	NOUN
eurjchem-2413	501	17	f.	f.	PROPN
eurjchem-2413	501	18	;	;	PUNCT
eurjchem-2413	501	19	belew	belew	PROPN
eurjchem-2413	501	20	,	,	PUNCT
eurjchem-2413	501	21	r.	r.	PROPN
eurjchem-2413	501	22	k.	k.	PROPN
eurjchem-2413	501	23	;	;	PUNCT
eurjchem-2413	501	24	goodsell	goodsell	PROPN
eurjchem-2413	501	25	,	,	PUNCT
eurjchem-2413	501	26	d.	d.	PROPN
eurjchem-2413	501	27	s.	s.	PROPN
eurjchem-2413	501	28	;	;	PUNCT
eurjchem-2413	501	29	olson	olson	NOUN
eurjchem-2413	501	30	,	,	PUNCT
eurjchem-2413	501	31	a.	a.	PROPN
eurjchem-2413	501	32	j.	j.	PROPN
eurjchem-2413	501	33	autodock4	autodock4	PROPN
eurjchem-2413	501	34	and	and	CCONJ
eurjchem-2413	501	35	autodocktools4	autodocktools4	PROPN
eurjchem-2413	501	36	:	:	PUNCT
eurjchem-2413	501	37	automated	automate	VERB
eurjchem-2413	501	38	docking	docking	NOUN
eurjchem-2413	501	39	with	with	ADP
eurjchem-2413	501	40	selective	selective	ADJ
eurjchem-2413	501	41	receptor	receptor	NOUN
eurjchem-2413	501	42	flexibility	flexibility	NOUN
eurjchem-2413	501	43	.	.	PUNCT
eurjchem-2413	502	1	j.	j.	PROPN
eurjchem-2413	502	2	comput	comput	PROPN
eurjchem-2413	502	3	.	.	PUNCT
eurjchem-2413	503	1	chem	chem	NOUN
eurjchem-2413	503	2	.	.	PUNCT
eurjchem-2413	504	1	2009	2009	NUM
eurjchem-2413	504	2	,	,	PUNCT
eurjchem-2413	504	3	30	30	NUM
eurjchem-2413	504	4	,	,	PUNCT
eurjchem-2413	504	5	2785–2791	2785–2791	NUM
eurjchem-2413	504	6	.	.	PUNCT
eurjchem-2413	505	1	[	[	X
eurjchem-2413	505	2	26	26	NUM
eurjchem-2413	505	3	]	]	PUNCT
eurjchem-2413	505	4	.	.	PUNCT
eurjchem-2413	506	1	trott	trott	PROPN
eurjchem-2413	506	2	,	,	PUNCT
eurjchem-2413	506	3	o.	o.	PROPN
eurjchem-2413	506	4	;	;	PUNCT
eurjchem-2413	506	5	olson	olson	NOUN
eurjchem-2413	506	6	,	,	PUNCT
eurjchem-2413	506	7	a.	a.	PROPN
eurjchem-2413	506	8	j.	j.	PROPN
eurjchem-2413	506	9	autodock	autodock	PROPN
eurjchem-2413	506	10	vina	vina	PROPN
eurjchem-2413	506	11	:	:	PUNCT
eurjchem-2413	506	12	improving	improve	VERB
eurjchem-2413	506	13	the	the	DET
eurjchem-2413	506	14	speed	speed	NOUN
eurjchem-2413	506	15	and	and	CCONJ
eurjchem-2413	506	16	accuracy	accuracy	NOUN
eurjchem-2413	506	17	of	of	ADP
eurjchem-2413	506	18	docking	docking	NOUN
eurjchem-2413	506	19	with	with	ADP
eurjchem-2413	506	20	a	a	DET
eurjchem-2413	506	21	new	new	ADJ
eurjchem-2413	506	22	scoring	scoring	NOUN
eurjchem-2413	506	23	function	function	NOUN
eurjchem-2413	506	24	,	,	PUNCT
eurjchem-2413	506	25	efficient	efficient	ADJ
eurjchem-2413	506	26	optimization	optimization	NOUN
eurjchem-2413	506	27	,	,	PUNCT
eurjchem-2413	506	28	and	and	CCONJ
eurjchem-2413	506	29	multithreading	multithreading	NOUN
eurjchem-2413	506	30	.	.	PUNCT
eurjchem-2413	507	1	j.	j.	PROPN
eurjchem-2413	507	2	comput	comput	PROPN
eurjchem-2413	507	3	.	.	PUNCT
eurjchem-2413	508	1	chem	chem	PROPN
eurjchem-2413	508	2	.	.	PUNCT
eurjchem-2413	509	1	2010	2010	NUM
eurjchem-2413	509	2	,	,	PUNCT
eurjchem-2413	509	3	31	31	NUM
eurjchem-2413	509	4	,	,	PUNCT
eurjchem-2413	509	5	455–461	455–461	NUM
eurjchem-2413	509	6	.	.	PUNCT
eurjchem-2413	510	1	[	[	X
eurjchem-2413	510	2	27	27	NUM
eurjchem-2413	510	3	]	]	PUNCT
eurjchem-2413	510	4	.	.	PUNCT
eurjchem-2413	511	1	lee	lee	PROPN
eurjchem-2413	511	2	,	,	PUNCT
eurjchem-2413	511	3	s.	s.	PROPN
eurjchem-2413	511	4	;	;	PUNCT
eurjchem-2413	511	5	tran	tran	PROPN
eurjchem-2413	511	6	,	,	PUNCT
eurjchem-2413	511	7	a.	a.	NOUN
eurjchem-2413	511	8	;	;	PUNCT
eurjchem-2413	511	9	allsopp	allsopp	PROPN
eurjchem-2413	511	10	,	,	PUNCT
eurjchem-2413	511	11	m.	m.	NOUN
eurjchem-2413	511	12	;	;	PUNCT
eurjchem-2413	511	13	lim	lim	PROPN
eurjchem-2413	511	14	,	,	PUNCT
eurjchem-2413	511	15	j.	j.	PROPN
eurjchem-2413	511	16	b.	b.	PROPN
eurjchem-2413	511	17	;	;	PUNCT
eurjchem-2413	511	18	hénin	hénin	PROPN
eurjchem-2413	511	19	,	,	PUNCT
eurjchem-2413	511	20	j.	j.	PROPN
eurjchem-2413	511	21	;	;	PUNCT
eurjchem-2413	511	22	klauda	klauda	PROPN
eurjchem-2413	511	23	,	,	PUNCT
eurjchem-2413	511	24	j.	j.	PROPN
eurjchem-2413	511	25	b.	b.	PROPN
eurjchem-2413	511	26	charmm36	charmm36	PROPN
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eurjchem-2413	511	28	atom	atom	PROPN
eurjchem-2413	511	29	chain	chain	NOUN
eurjchem-2413	511	30	model	model	NOUN
eurjchem-2413	511	31	for	for	ADP
eurjchem-2413	511	32	lipids	lipid	NOUN
eurjchem-2413	511	33	and	and	CCONJ
eurjchem-2413	511	34	surfactants	surfactant	NOUN
eurjchem-2413	511	35	.	.	PUNCT
eurjchem-2413	512	1	j.	j.	PROPN
eurjchem-2413	512	2	phys	phys	PROPN
eurjchem-2413	512	3	.	.	PUNCT
eurjchem-2413	513	1	chem	chem	PROPN
eurjchem-2413	513	2	.	.	PUNCT
eurjchem-2413	514	1	b	b	X
eurjchem-2413	514	2	2014	2014	NUM
eurjchem-2413	514	3	,	,	PUNCT
eurjchem-2413	514	4	118	118	NUM
eurjchem-2413	514	5	,	,	PUNCT
eurjchem-2413	514	6	547–556	547–556	NUM
eurjchem-2413	514	7	.	.	PUNCT
eurjchem-2413	515	1	[	[	X
eurjchem-2413	515	2	28	28	NUM
eurjchem-2413	515	3	]	]	PUNCT
eurjchem-2413	515	4	.	.	PUNCT
eurjchem-2413	516	1	boonstra	boonstra	PROPN
eurjchem-2413	516	2	,	,	PUNCT
eurjchem-2413	516	3	s.	s.	PROPN
eurjchem-2413	516	4	;	;	PUNCT
eurjchem-2413	516	5	onck	onck	ADP
eurjchem-2413	516	6	,	,	PUNCT
eurjchem-2413	516	7	p.	p.	PROPN
eurjchem-2413	516	8	r.	r.	PROPN
eurjchem-2413	516	9	;	;	PUNCT
eurjchem-2413	516	10	giessen	giessen	VERB
eurjchem-2413	516	11	,	,	PUNCT
eurjchem-2413	516	12	e.	e.	PROPN
eurjchem-2413	516	13	van	van	PROPN
eurjchem-2413	516	14	der	der	PROPN
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eurjchem-2413	516	16	tip3p	tip3p	ADP
eurjchem-2413	516	17	water	water	NOUN
eurjchem-2413	516	18	model	model	NOUN
eurjchem-2413	516	19	suppresses	suppress	VERB
eurjchem-2413	516	20	peptide	peptide	NOUN
eurjchem-2413	516	21	folding	folding	NOUN
eurjchem-2413	516	22	by	by	ADP
eurjchem-2413	516	23	solvating	solvate	VERB
eurjchem-2413	516	24	the	the	DET
eurjchem-2413	516	25	unfolded	unfolded	ADJ
eurjchem-2413	516	26	state	state	NOUN
eurjchem-2413	516	27	.	.	PUNCT
eurjchem-2413	517	1	j.	j.	PROPN
eurjchem-2413	517	2	phys	phys	PROPN
eurjchem-2413	517	3	.	.	PUNCT
eurjchem-2413	518	1	chem	chem	PROPN
eurjchem-2413	518	2	.	.	PUNCT
eurjchem-2413	519	1	b	b	NOUN
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eurjchem-2413	519	3	,	,	PUNCT
eurjchem-2413	519	4	120	120	NUM
eurjchem-2413	519	5	,	,	PUNCT
eurjchem-2413	519	6	3692–3698	3692–3698	NUM
eurjchem-2413	519	7	.	.	PUNCT
eurjchem-2413	520	1	[	[	X
eurjchem-2413	520	2	29	29	NUM
eurjchem-2413	520	3	]	]	PUNCT
eurjchem-2413	520	4	.	.	PUNCT
eurjchem-2413	521	1	vanommeslaeghe	vanommeslaeghe	PROPN
eurjchem-2413	521	2	,	,	PUNCT
eurjchem-2413	521	3	k.	k.	PROPN
eurjchem-2413	521	4	;	;	PUNCT
eurjchem-2413	521	5	hatcher	hatcher	PROPN
eurjchem-2413	521	6	,	,	PUNCT
eurjchem-2413	521	7	e.	e.	PROPN
eurjchem-2413	521	8	;	;	PUNCT
eurjchem-2413	521	9	acharya	acharya	PROPN
eurjchem-2413	521	10	,	,	PUNCT
eurjchem-2413	521	11	c.	c.	PROPN
eurjchem-2413	521	12	;	;	PUNCT
eurjchem-2413	521	13	kundu	kundu	NOUN
eurjchem-2413	521	14	,	,	PUNCT
eurjchem-2413	521	15	s.	s.	PROPN
eurjchem-2413	521	16	;	;	PUNCT
eurjchem-2413	521	17	zhong	zhong	PROPN
eurjchem-2413	521	18	,	,	PUNCT
eurjchem-2413	521	19	s.	s.	PROPN
eurjchem-2413	521	20	;	;	PUNCT
eurjchem-2413	521	21	shim	shim	NOUN
eurjchem-2413	521	22	,	,	PUNCT
eurjchem-2413	521	23	j.	j.	PROPN
eurjchem-2413	521	24	;	;	PUNCT
eurjchem-2413	521	25	darian	darian	PROPN
eurjchem-2413	521	26	,	,	PUNCT
eurjchem-2413	521	27	e.	e.	PROPN
eurjchem-2413	521	28	;	;	PUNCT
eurjchem-2413	521	29	guvench	guvench	NOUN
eurjchem-2413	521	30	,	,	PUNCT
eurjchem-2413	521	31	o.	o.	PROPN
eurjchem-2413	521	32	;	;	PUNCT
eurjchem-2413	521	33	lopes	lopes	PROPN
eurjchem-2413	521	34	,	,	PUNCT
eurjchem-2413	521	35	p.	p.	NOUN
eurjchem-2413	521	36	;	;	PUNCT
eurjchem-2413	521	37	vorobyov	vorobyov	NOUN
eurjchem-2413	521	38	,	,	PUNCT
eurjchem-2413	521	39	i.	i.	NOUN
eurjchem-2413	521	40	;	;	PUNCT
eurjchem-2413	521	41	mackerell	mackerell	ADJ
eurjchem-2413	521	42	,	,	PUNCT
eurjchem-2413	521	43	a.	a.	PROPN
eurjchem-2413	521	44	d.	d.	PROPN
eurjchem-2413	521	45	,	,	PUNCT
eurjchem-2413	521	46	jr	jr	PROPN
eurjchem-2413	521	47	charmm	charmm	PROPN
eurjchem-2413	521	48	general	general	ADJ
eurjchem-2413	521	49	force	force	PROPN
eurjchem-2413	521	50	field	field	NOUN
eurjchem-2413	521	51	:	:	PUNCT
eurjchem-2413	521	52	a	a	DET
eurjchem-2413	521	53	force	force	NOUN
eurjchem-2413	521	54	field	field	NOUN
eurjchem-2413	521	55	for	for	ADP
eurjchem-2413	521	56	drug	drug	NOUN
eurjchem-2413	521	57	-	-	PUNCT
eurjchem-2413	521	58	like	like	ADJ
eurjchem-2413	521	59	molecules	molecule	NOUN
eurjchem-2413	521	60	compatible	compatible	ADJ
eurjchem-2413	521	61	with	with	ADP
eurjchem-2413	521	62	the	the	DET
eurjchem-2413	521	63	charmm	charmm	NOUN
eurjchem-2413	521	64	all	all	DET
eurjchem-2413	521	65	-	-	PUNCT
eurjchem-2413	521	66	atom	atom	NOUN
eurjchem-2413	521	67	additive	additive	ADJ
eurjchem-2413	521	68	biological	biological	ADJ
eurjchem-2413	521	69	force	force	NOUN
eurjchem-2413	521	70	fields	field	NOUN
eurjchem-2413	521	71	.	.	PUNCT
eurjchem-2413	522	1	j.	j.	PROPN
eurjchem-2413	522	2	comput	comput	PROPN
eurjchem-2413	522	3	.	.	PUNCT
eurjchem-2413	523	1	chem	chem	NOUN
eurjchem-2413	523	2	.	.	PUNCT
eurjchem-2413	524	1	2009	2009	NUM
eurjchem-2413	524	2	,	,	PUNCT
eurjchem-2413	524	3	31	31	NUM
eurjchem-2413	524	4	,	,	PUNCT
eurjchem-2413	524	5	671–690	671–690	NUM
eurjchem-2413	524	6	.	.	PUNCT
eurjchem-2413	525	1	[	[	X
eurjchem-2413	525	2	30	30	NUM
eurjchem-2413	525	3	]	]	PUNCT
eurjchem-2413	525	4	.	.	PUNCT
eurjchem-2413	526	1	vanommeslaeghe	vanommeslaeghe	PROPN
eurjchem-2413	526	2	,	,	PUNCT
eurjchem-2413	526	3	k.	k.	PROPN
eurjchem-2413	526	4	;	;	PUNCT
eurjchem-2413	526	5	mackerell	mackerell	PROPN
eurjchem-2413	526	6	,	,	PUNCT
eurjchem-2413	526	7	a.	a.	PROPN
eurjchem-2413	526	8	d.	d.	PROPN
eurjchem-2413	526	9	,	,	PUNCT
eurjchem-2413	526	10	jr	jr	PROPN
eurjchem-2413	526	11	automation	automation	NOUN
eurjchem-2413	526	12	of	of	ADP
eurjchem-2413	526	13	the	the	DET
eurjchem-2413	526	14	charmm	charmm	NOUN
eurjchem-2413	526	15	general	general	ADJ
eurjchem-2413	526	16	force	force	NOUN
eurjchem-2413	526	17	field	field	NOUN
eurjchem-2413	526	18	(	(	PUNCT
eurjchem-2413	526	19	cgenff	cgenff	NOUN
eurjchem-2413	526	20	)	)	PUNCT
eurjchem-2413	527	1	i	i	PRON
eurjchem-2413	527	2	:	:	PUNCT
eurjchem-2413	527	3	bond	bond	NOUN
eurjchem-2413	527	4	perception	perception	NOUN
eurjchem-2413	527	5	and	and	CCONJ
eurjchem-2413	527	6	atom	atom	NOUN
eurjchem-2413	527	7	typing	typing	NOUN
eurjchem-2413	527	8	.	.	PUNCT
eurjchem-2413	528	1	j.	j.	PROPN
eurjchem-2413	528	2	chem	chem	PROPN
eurjchem-2413	528	3	.	.	PUNCT
eurjchem-2413	529	1	inf	inf	PROPN
eurjchem-2413	529	2	.	.	PROPN
eurjchem-2413	529	3	model	model	PROPN
eurjchem-2413	529	4	.	.	PUNCT
eurjchem-2413	530	1	2012	2012	NUM
eurjchem-2413	530	2	,	,	PUNCT
eurjchem-2413	530	3	52	52	NUM
eurjchem-2413	530	4	,	,	PUNCT
eurjchem-2413	530	5	3144–3154	3144–3154	NUM
eurjchem-2413	530	6	.	.	PUNCT
eurjchem-2413	531	1	[	[	X
eurjchem-2413	531	2	31	31	NUM
eurjchem-2413	531	3	]	]	PUNCT
eurjchem-2413	531	4	.	.	PUNCT
eurjchem-2413	532	1	kumari	kumari	PROPN
eurjchem-2413	532	2	,	,	PUNCT
eurjchem-2413	532	3	r.	r.	PROPN
eurjchem-2413	532	4	;	;	PUNCT
eurjchem-2413	532	5	kumar	kumar	PROPN
eurjchem-2413	532	6	,	,	PUNCT
eurjchem-2413	532	7	r.	r.	PROPN
eurjchem-2413	532	8	;	;	PUNCT
eurjchem-2413	532	9	open	open	ADJ
eurjchem-2413	532	10	source	source	NOUN
eurjchem-2413	532	11	drug	drug	NOUN
eurjchem-2413	532	12	discovery	discovery	PROPN
eurjchem-2413	532	13	consortium	consortium	NOUN
eurjchem-2413	532	14	;	;	PUNCT
eurjchem-2413	532	15	lynn	lynn	PROPN
eurjchem-2413	532	16	,	,	PUNCT
eurjchem-2413	532	17	a.	a.	NOUN
eurjchem-2413	532	18	g_mmpbsa	g_mmpbsa	NOUN
eurjchem-2413	532	19	--	--	PUNCT
eurjchem-2413	532	20	a	a	DET
eurjchem-2413	532	21	gromacs	gromacs	ADJ
eurjchem-2413	532	22	tool	tool	NOUN
eurjchem-2413	532	23	for	for	ADP
eurjchem-2413	532	24	high	high	ADJ
eurjchem-2413	532	25	-	-	PUNCT
eurjchem-2413	532	26	throughput	throughput	NOUN
eurjchem-2413	532	27	mm	mm	NOUN
eurjchem-2413	532	28	-	-	PUNCT
eurjchem-2413	532	29	pbsa	pbsa	NOUN
eurjchem-2413	532	30	calculations	calculation	NOUN
eurjchem-2413	532	31	.	.	PUNCT
eurjchem-2413	533	1	j.	j.	PROPN
eurjchem-2413	533	2	chem	chem	PROPN
eurjchem-2413	533	3	.	.	PUNCT
eurjchem-2413	534	1	inf	inf	PROPN
eurjchem-2413	534	2	.	.	PROPN
eurjchem-2413	534	3	model	model	PROPN
eurjchem-2413	534	4	.	.	PUNCT
eurjchem-2413	535	1	2014	2014	NUM
eurjchem-2413	535	2	,	,	PUNCT
eurjchem-2413	535	3	54	54	NUM
eurjchem-2413	535	4	,	,	PUNCT
eurjchem-2413	535	5	1951–1962	1951–1962	NUM
eurjchem-2413	535	6	.	.	PUNCT
eurjchem-2413	536	1	[	[	X
eurjchem-2413	536	2	32	32	NUM
eurjchem-2413	536	3	]	]	PUNCT
eurjchem-2413	536	4	.	.	PUNCT
eurjchem-2413	537	1	baker	baker	PROPN
eurjchem-2413	537	2	,	,	PUNCT
eurjchem-2413	537	3	n.	n.	PROPN
eurjchem-2413	537	4	a.	a.	PROPN
eurjchem-2413	537	5	;	;	PUNCT
eurjchem-2413	537	6	sept	sept	PROPN
eurjchem-2413	537	7	,	,	PUNCT
eurjchem-2413	537	8	d.	d.	PROPN
eurjchem-2413	537	9	;	;	PUNCT
eurjchem-2413	537	10	joseph	joseph	PROPN
eurjchem-2413	537	11	,	,	PUNCT
eurjchem-2413	537	12	s.	s.	PROPN
eurjchem-2413	537	13	;	;	PUNCT
eurjchem-2413	537	14	holst	holst	NOUN
eurjchem-2413	537	15	,	,	PUNCT
eurjchem-2413	537	16	m.	m.	NOUN
eurjchem-2413	537	17	j.	j.	PROPN
eurjchem-2413	537	18	;	;	PUNCT
eurjchem-2413	537	19	mccammon	mccammon	PROPN
eurjchem-2413	537	20	,	,	PUNCT
eurjchem-2413	537	21	j.	j.	PROPN
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eurjchem-2413	537	23	electrostatics	electrostatic	NOUN
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eurjchem-2413	537	26	:	:	PUNCT
eurjchem-2413	537	27	application	application	NOUN
eurjchem-2413	537	28	to	to	ADP
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eurjchem-2413	537	30	and	and	CCONJ
eurjchem-2413	537	31	the	the	DET
eurjchem-2413	537	32	ribosome	ribosome	NOUN
eurjchem-2413	537	33	.	.	PUNCT
eurjchem-2413	538	1	proc	proc	PROPN
eurjchem-2413	538	2	.	.	PUNCT
eurjchem-2413	539	1	natl	natl	PROPN
eurjchem-2413	539	2	.	.	PUNCT
eurjchem-2413	540	1	acad	acad	PROPN
eurjchem-2413	540	2	.	.	PUNCT
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eurjchem-2413	541	2	.	.	PUNCT
eurjchem-2413	541	3	u.	u.	PROPN
eurjchem-2413	541	4	s.	s.	PROPN
eurjchem-2413	541	5	a.	a.	PROPN
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eurjchem-2413	541	7	,	,	PUNCT
eurjchem-2413	541	8	98	98	NUM
eurjchem-2413	541	9	,	,	PUNCT
eurjchem-2413	541	10	10037–10041	10037–10041	NUM
eurjchem-2413	541	11	.	.	PUNCT
eurjchem-2413	542	1	[	[	X
eurjchem-2413	542	2	33	33	NUM
eurjchem-2413	542	3	]	]	PUNCT
eurjchem-2413	542	4	.	.	PUNCT
eurjchem-2413	543	1	molecular	molecular	ADJ
eurjchem-2413	543	2	properties	property	NOUN
eurjchem-2413	543	3	prediction	prediction	VERB
eurjchem-2413	543	4	osiris	osiris	PROPN
eurjchem-2413	543	5	property	property	NOUN
eurjchem-2413	543	6	explorer	explorer	NOUN
eurjchem-2413	543	7	.	.	PUNCT
eurjchem-2413	544	1	https://www.organic-chemistry.org/prog/peo/	https://www.organic-chemistry.org/prog/peo/	PROPN
eurjchem-2413	544	2	(	(	PUNCT
eurjchem-2413	544	3	accessed	access	VERB
eurjchem-2413	544	4	february	february	NOUN
eurjchem-2413	544	5	9	9	NUM
eurjchem-2413	544	6	,	,	PUNCT
eurjchem-2413	544	7	2023	2023	NUM
eurjchem-2413	544	8	)	)	PUNCT
eurjchem-2413	544	9	.	.	PUNCT
eurjchem-2413	545	1	[	[	X
eurjchem-2413	545	2	34	34	NUM
eurjchem-2413	545	3	]	]	PUNCT
eurjchem-2413	545	4	.	.	PUNCT
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eurjchem-2413	545	6	,	,	PUNCT
eurjchem-2413	545	7	m.	m.	NOUN
eurjchem-2413	545	8	j.	j.	PROPN
eurjchem-2413	545	9	;	;	PUNCT
eurjchem-2413	545	10	trucks	truck	NOUN
eurjchem-2413	545	11	,	,	PUNCT
eurjchem-2413	545	12	g.	g.	PROPN
eurjchem-2413	545	13	w.	w.	PROPN
eurjchem-2413	545	14	;	;	PUNCT
eurjchem-2413	545	15	schlegel	schlegel	PROPN
eurjchem-2413	545	16	,	,	PUNCT
eurjchem-2413	545	17	h.	h.	PROPN
eurjchem-2413	545	18	b.	b.	PROPN
eurjchem-2413	545	19	;	;	PUNCT
eurjchem-2413	545	20	scuseria	scuseria	PROPN
eurjchem-2413	545	21	,	,	PUNCT
eurjchem-2413	545	22	g.	g.	PROPN
eurjchem-2413	545	23	e.	e.	PROPN
eurjchem-2413	545	24	;	;	PUNCT
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eurjchem-2413	545	34	;	;	PUNCT
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eurjchem-2413	545	36	,	,	PUNCT
eurjchem-2413	545	37	j.	j.	PROPN
eurjchem-2413	545	38	a.	a.	PROPN
eurjchem-2413	545	39	;	;	PUNCT
eurjchem-2413	545	40	vreven	vreven	VERB
eurjchem-2413	545	41	,	,	PUNCT
eurjchem-2413	545	42	t.	t.	PROPN
eurjchem-2413	545	43	;	;	PUNCT
eurjchem-2413	545	44	kudin	kudin	PROPN
eurjchem-2413	545	45	,	,	PUNCT
eurjchem-2413	545	46	k.	k.	PROPN
eurjchem-2413	545	47	n.	n.	PROPN
eurjchem-2413	545	48	;	;	PUNCT
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eurjchem-2413	545	50	,	,	PUNCT
eurjchem-2413	545	51	j.	j.	PROPN
eurjchem-2413	545	52	c.	c.	PROPN
eurjchem-2413	545	53	;	;	PUNCT
eurjchem-2413	545	54	millam	millam	PROPN
eurjchem-2413	545	55	,	,	PUNCT
eurjchem-2413	545	56	j.	j.	PROPN
eurjchem-2413	545	57	m.	m.	PROPN
eurjchem-2413	545	58	;	;	PUNCT
eurjchem-2413	545	59	iyengar	iyengar	PROPN
eurjchem-2413	545	60	,	,	PUNCT
eurjchem-2413	545	61	s.	s.	PROPN
eurjchem-2413	545	62	s.	s.	PROPN
eurjchem-2413	545	63	;	;	PUNCT
eurjchem-2413	545	64	tomasi	tomasi	PROPN
eurjchem-2413	545	65	,	,	PUNCT
eurjchem-2413	545	66	j.	j.	PROPN
eurjchem-2413	545	67	;	;	PUNCT
eurjchem-2413	545	68	barone	barone	PROPN
eurjchem-2413	545	69	,	,	PUNCT
eurjchem-2413	545	70	v.	v.	PROPN
eurjchem-2413	545	71	;	;	PUNCT
eurjchem-2413	545	72	mennucci	mennucci	PROPN
eurjchem-2413	545	73	,	,	PUNCT
eurjchem-2413	545	74	b.	b.	PROPN
eurjchem-2413	545	75	;	;	PUNCT
eurjchem-2413	545	76	cossi	cossi	PROPN
eurjchem-2413	545	77	,	,	PUNCT
eurjchem-2413	545	78	m.	m.	NOUN
eurjchem-2413	545	79	;	;	PUNCT
eurjchem-2413	545	80	scalmani	scalmani	PROPN
eurjchem-2413	545	81	,	,	PUNCT
eurjchem-2413	545	82	g.	g.	PROPN
eurjchem-2413	545	83	;	;	PUNCT
eurjchem-2413	545	84	rega	rega	PROPN
eurjchem-2413	545	85	,	,	PUNCT
eurjchem-2413	545	86	n.	n.	NOUN
eurjchem-2413	545	87	;	;	PUNCT
eurjchem-2413	545	88	petersson	petersson	PROPN
eurjchem-2413	545	89	,	,	PUNCT
eurjchem-2413	545	90	g.	g.	PROPN
eurjchem-2413	545	91	a.	a.	PROPN
eurjchem-2413	545	92	;	;	PUNCT
eurjchem-2413	545	93	nakatsuji	nakatsuji	PROPN
eurjchem-2413	545	94	,	,	PUNCT
eurjchem-2413	545	95	h.	h.	PROPN
eurjchem-2413	545	96	;	;	PUNCT
eurjchem-2413	545	97	hada	hada	PROPN
eurjchem-2413	545	98	,	,	PUNCT
eurjchem-2413	545	99	m.	m.	NOUN
eurjchem-2413	545	100	;	;	PUNCT
eurjchem-2413	545	101	ehara	ehara	PROPN
eurjchem-2413	545	102	,	,	PUNCT
eurjchem-2413	545	103	m.	m.	NOUN
eurjchem-2413	545	104	;	;	PUNCT
eurjchem-2413	545	105	toyota	toyota	PROPN
eurjchem-2413	545	106	,	,	PUNCT
eurjchem-2413	545	107	k.	k.	PROPN
eurjchem-2413	545	108	;	;	PUNCT
eurjchem-2413	545	109	fukuda	fukuda	PROPN
eurjchem-2413	545	110	,	,	PUNCT
eurjchem-2413	545	111	r.	r.	PROPN
eurjchem-2413	545	112	;	;	PUNCT
eurjchem-2413	545	113	hasegawa	hasegawa	PROPN
eurjchem-2413	545	114	,	,	PUNCT
eurjchem-2413	545	115	j.	j.	PROPN
eurjchem-2413	545	116	;	;	PUNCT
eurjchem-2413	545	117	ishida	ishida	PROPN
eurjchem-2413	545	118	,	,	PUNCT
eurjchem-2413	545	119	m.	m.	NOUN
eurjchem-2413	545	120	;	;	PUNCT
eurjchem-2413	545	121	nakajima	nakajima	PROPN
eurjchem-2413	545	122	,	,	PUNCT
eurjchem-2413	545	123	t.	t.	PROPN
eurjchem-2413	545	124	;	;	PUNCT
eurjchem-2413	545	125	honda	honda	NOUN
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eurjchem-2413	545	127	y.	y.	PROPN
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eurjchem-2413	545	129	kitao	kitao	PROPN
eurjchem-2413	545	130	,	,	PUNCT
eurjchem-2413	545	131	o.	o.	PROPN
eurjchem-2413	545	132	;	;	PUNCT
eurjchem-2413	545	133	nakai	nakai	PROPN
eurjchem-2413	545	134	,	,	PUNCT
eurjchem-2413	545	135	h.	h.	PROPN
eurjchem-2413	545	136	;	;	PUNCT
eurjchem-2413	545	137	klene	klene	PROPN
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eurjchem-2413	545	140	;	;	PUNCT
eurjchem-2413	545	141	li	li	PROPN
eurjchem-2413	545	142	,	,	PUNCT
eurjchem-2413	545	143	x.	x.	PROPN
eurjchem-2413	545	144	;	;	PUNCT
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eurjchem-2413	545	147	j.	j.	PROPN
eurjchem-2413	545	148	e.	e.	PROPN
eurjchem-2413	545	149	;	;	PUNCT
eurjchem-2413	545	150	hratchian	hratchian	PROPN
eurjchem-2413	545	151	,	,	PUNCT
eurjchem-2413	545	152	h.	h.	PROPN
eurjchem-2413	545	153	p.	p.	PROPN
eurjchem-2413	545	154	;	;	PUNCT
eurjchem-2413	545	155	cross	cross	PROPN
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eurjchem-2413	545	157	j.	j.	PROPN
eurjchem-2413	545	158	b.	b.	PROPN
eurjchem-2413	545	159	;	;	PUNCT
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eurjchem-2413	545	161	,	,	PUNCT
eurjchem-2413	545	162	c.	c.	PROPN
eurjchem-2413	545	163	;	;	PUNCT
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eurjchem-2413	545	166	j.	j.	PROPN
eurjchem-2413	545	167	;	;	PUNCT
eurjchem-2413	545	168	gomperts	gomperts	PROPN
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eurjchem-2413	545	170	r.	r.	PROPN
eurjchem-2413	545	171	;	;	PUNCT
eurjchem-2413	545	172	stratmann	stratmann	PROPN
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eurjchem-2413	545	174	r.	r.	PROPN
eurjchem-2413	545	175	e.	e.	PROPN
eurjchem-2413	545	176	;	;	PUNCT
eurjchem-2413	545	177	yazyev	yazyev	PROPN
eurjchem-2413	545	178	,	,	PUNCT
eurjchem-2413	545	179	o.	o.	PROPN
eurjchem-2413	545	180	;	;	PUNCT
eurjchem-2413	545	181	austin	austin	PROPN
eurjchem-2413	545	182	,	,	PUNCT
eurjchem-2413	545	183	a.	a.	PROPN
eurjchem-2413	545	184	j.	j.	PROPN
eurjchem-2413	545	185	;	;	PUNCT
eurjchem-2413	545	186	cammi	cammi	PROPN
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eurjchem-2413	545	188	r.	r.	PROPN
eurjchem-2413	545	189	;	;	PUNCT
eurjchem-2413	545	190	pomelli	pomelli	PROPN
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eurjchem-2413	545	193	;	;	PUNCT
eurjchem-2413	545	194	ochterski	ochterski	PROPN
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eurjchem-2413	545	196	j.	j.	PROPN
eurjchem-2413	545	197	w.	w.	PROPN
eurjchem-2413	545	198	;	;	PUNCT
eurjchem-2413	545	199	ayala	ayala	PROPN
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eurjchem-2413	545	201	p.	p.	PROPN
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eurjchem-2413	545	206	k.	k.	PROPN
eurjchem-2413	545	207	;	;	PUNCT
eurjchem-2413	545	208	voth	voth	PROPN
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eurjchem-2413	545	210	g.	g.	PROPN
eurjchem-2413	545	211	a.	a.	PROPN
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eurjchem-2413	545	213	salvador	salvador	PROPN
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eurjchem-2413	545	217	dannenberg	dannenberg	PROPN
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eurjchem-2413	545	219	j.	j.	PROPN
eurjchem-2413	545	220	j.	j.	PROPN
eurjchem-2413	545	221	;	;	PUNCT
eurjchem-2413	545	222	zakrzewski	zakrzewski	PROPN
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eurjchem-2413	545	224	v.	v.	PROPN
eurjchem-2413	545	225	g.	g.	PROPN
eurjchem-2413	545	226	;	;	PUNCT
eurjchem-2413	545	227	dapprich	dapprich	PROPN
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eurjchem-2413	545	229	s.	s.	PROPN
eurjchem-2413	545	230	;	;	PUNCT
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eurjchem-2413	545	233	a.	a.	PROPN
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eurjchem-2413	545	241	farkas	farkas	PROPN
eurjchem-2413	545	242	,	,	PUNCT
eurjchem-2413	545	243	o.	o.	PROPN
eurjchem-2413	545	244	;	;	PUNCT
eurjchem-2413	545	245	malick	malick	PROPN
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eurjchem-2413	545	247	d.	d.	PROPN
eurjchem-2413	545	248	k.	k.	PROPN
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eurjchem-2413	545	250	rabuck	rabuck	VERB
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eurjchem-2413	545	252	a.	a.	PROPN
eurjchem-2413	545	253	d.	d.	PROPN
eurjchem-2413	545	254	;	;	PUNCT
eurjchem-2413	545	255	raghavachari	raghavachari	PROPN
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eurjchem-2413	545	257	k	k	PROPN
eurjchem-2413	545	258	;	;	PUNCT
eurjchem-2413	545	259	foresman	foresman	PROPN
eurjchem-2413	545	260	,	,	PUNCT
eurjchem-2413	545	261	j.	j.	PROPN
eurjchem-2413	545	262	b.	b.	PROPN
eurjchem-2413	545	263	;	;	PUNCT
eurjchem-2413	545	264	ortiz	ortiz	PROPN
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eurjchem-2413	545	266	j.	j.	PROPN
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eurjchem-2413	545	268	;	;	PUNCT
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eurjchem-2413	545	271	q.	q.	PROPN
eurjchem-2413	545	272	;	;	PUNCT
eurjchem-2413	545	273	baboul	baboul	ADJ
eurjchem-2413	545	274	,	,	PUNCT
eurjchem-2413	545	275	a.	a.	NOUN
eurjchem-2413	545	276	g.	g.	PROPN
eurjchem-2413	545	277	;	;	PUNCT
eurjchem-2413	545	278	clifford	clifford	PROPN
eurjchem-2413	545	279	,	,	PUNCT
eurjchem-2413	545	280	s.	s.	PROPN
eurjchem-2413	545	281	;	;	PUNCT
eurjchem-2413	545	282	cioslowski	cioslowski	PROPN
eurjchem-2413	545	283	,	,	PUNCT
eurjchem-2413	545	284	j.	j.	PROPN
eurjchem-2413	545	285	;	;	PUNCT
eurjchem-2413	545	286	stefanov	stefanov	PROPN
eurjchem-2413	545	287	,	,	PUNCT
eurjchem-2413	545	288	b.	b.	PROPN
eurjchem-2413	545	289	b.	b.	PROPN
eurjchem-2413	545	290	;	;	PUNCT
eurjchem-2413	546	1	liu	liu	PROPN
eurjchem-2413	546	2	,	,	PUNCT
eurjchem-2413	546	3	g.	g.	PROPN
eurjchem-2413	546	4	;	;	PUNCT
eurjchem-2413	546	5	liashenko	liashenko	PROPN
eurjchem-2413	546	6	,	,	PUNCT
eurjchem-2413	546	7	a.	a.	NOUN
eurjchem-2413	546	8	;	;	PUNCT
eurjchem-2413	546	9	piskorz	piskorz	PROPN
eurjchem-2413	546	10	,	,	PUNCT
eurjchem-2413	546	11	p.	p.	NOUN
eurjchem-2413	546	12	;	;	PUNCT
eurjchem-2413	546	13	komaromi	komaromi	NOUN
eurjchem-2413	546	14	,	,	PUNCT
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eurjchem-2413	546	16	;	;	PUNCT
eurjchem-2413	546	17	martin	martin	PROPN
eurjchem-2413	546	18	,	,	PUNCT
eurjchem-2413	546	19	r.	r.	PROPN
eurjchem-2413	546	20	l.	l.	PROPN
eurjchem-2413	546	21	;	;	PUNCT
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eurjchem-2413	546	25	j.	j.	PROPN
eurjchem-2413	546	26	;	;	PUNCT
eurjchem-2413	546	27	keith	keith	PROPN
eurjchem-2413	546	28	,	,	PUNCT
eurjchem-2413	546	29	t.	t.	PROPN
eurjchem-2413	546	30	;	;	PUNCT
eurjchem-2413	546	31	al	al	PROPN
eurjchem-2413	546	32	-	-	PUNCT
eurjchem-2413	546	33	laham	laham	PROPN
eurjchem-2413	546	34	,	,	PUNCT
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eurjchem-2413	546	36	a.	a.	PROPN
eurjchem-2413	546	37	;	;	PUNCT
eurjchem-2413	546	38	peng	peng	PROPN
eurjchem-2413	546	39	,	,	PUNCT
eurjchem-2413	546	40	c.	c.	PROPN
eurjchem-2413	546	41	y.	y.	PROPN
eurjchem-2413	546	42	;	;	PUNCT
eurjchem-2413	546	43	nanayakkara	nanayakkara	PROPN
eurjchem-2413	546	44	,	,	PUNCT
eurjchem-2413	546	45	a.	a.	NOUN
eurjchem-2413	546	46	;	;	PUNCT
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eurjchem-2413	546	49	m.	m.	NOUN
eurjchem-2413	546	50	;	;	PUNCT
eurjchem-2413	546	51	gill	gill	PROPN
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eurjchem-2413	546	60	;	;	PUNCT
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eurjchem-2413	546	72	c.	c.	PROPN
eurjchem-2413	546	73	;	;	PUNCT
eurjchem-2413	546	74	pople	pople	PROPN
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eurjchem-2413	547	3	]	]	SYM
eurjchem-2413	547	4	.	.	PUNCT
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eurjchem-2413	548	2	,	,	PUNCT
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eurjchem-2413	548	4	;	;	PUNCT
eurjchem-2413	548	5	keith	keith	PROPN
eurjchem-2413	548	6	,	,	PUNCT
eurjchem-2413	548	7	t.	t.	PROPN
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eurjchem-2413	548	9	;	;	PUNCT
eurjchem-2413	548	10	millam	millam	PROPN
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eurjchem-2413	549	1	[	[	X
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eurjchem-2413	549	4	.	.	PUNCT
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eurjchem-2413	556	12	(	(	PUNCT
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eurjchem-2413	556	15	(	(	PUNCT
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eurjchem-2413	556	17	)	)	PUNCT
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eurjchem-2413	556	23	–	–	PUNCT
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eurjchem-2413	556	36	/	/	SYM
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eurjchem-2413	556	38	-	-	SYM
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eurjchem-2413	557	2	37	37	NUM
eurjchem-2413	557	3	]	]	PUNCT
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eurjchem-2413	558	4	;	;	PUNCT
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eurjchem-2413	558	18	a	a	DET
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eurjchem-2413	558	23	acid	acid	NOUN
eurjchem-2413	558	24	aminotransferase	aminotransferase	PROPN
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eurjchem-2413	559	2	.	.	PUNCT
eurjchem-2413	560	1	j.	j.	PROPN
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eurjchem-2413	563	9	;	;	PUNCT
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eurjchem-2413	563	37	breast	breast	ADJ
eurjchem-2413	563	38	cancer	cancer	NOUN
eurjchem-2413	563	39	agents	agent	NOUN
eurjchem-2413	563	40	.	.	PUNCT
eurjchem-2413	564	1	molecules	molecule	NOUN
eurjchem-2413	564	2	2022	2022	NUM
eurjchem-2413	564	3	,	,	PUNCT
eurjchem-2413	564	4	27	27	NUM
eurjchem-2413	564	5	,	,	PUNCT
eurjchem-2413	564	6	1845	1845	NUM
eurjchem-2413	564	7	.	.	PUNCT
eurjchem-2413	565	1	[	[	X
eurjchem-2413	565	2	39	39	NUM
eurjchem-2413	565	3	]	]	PUNCT
eurjchem-2413	565	4	.	.	PUNCT
eurjchem-2413	566	1	sarkar	sarkar	PROPN
eurjchem-2413	566	2	,	,	PUNCT
eurjchem-2413	566	3	k.	k.	PROPN
eurjchem-2413	566	4	;	;	PUNCT
eurjchem-2413	566	5	das	das	PROPN
eurjchem-2413	566	6	,	,	PUNCT
eurjchem-2413	566	7	r.	r.	PROPN
eurjchem-2413	566	8	k.	k.	PROPN
eurjchem-2413	567	1	repurposing	repurpose	VERB
eurjchem-2413	567	2	of	of	ADP
eurjchem-2413	567	3	existing	exist	VERB
eurjchem-2413	567	4	pharmaceutical	pharmaceutical	ADJ
eurjchem-2413	567	5	drugs	drug	NOUN
eurjchem-2413	567	6	against	against	ADP
eurjchem-2413	567	7	monkey	monkey	NOUN
eurjchem-2413	567	8	-	-	PUNCT
eurjchem-2413	567	9	pox	pox	NOUN
eurjchem-2413	567	10	virus	virus	NOUN
eurjchem-2413	567	11	:	:	PUNCT
eurjchem-2413	567	12	an	an	PRON
eurjchem-2413	567	13	in	in	ADP
eurjchem-2413	567	14	silico	silico	NOUN
eurjchem-2413	567	15	study	study	NOUN
eurjchem-2413	567	16	.	.	PUNCT
eurjchem-2413	568	1	anal	anal	PROPN
eurjchem-2413	568	2	.	.	PUNCT
eurjchem-2413	568	3	chem	chem	PROPN
eurjchem-2413	568	4	.	.	PUNCT
eurjchem-2413	569	1	lett	lett	PROPN
eurjchem-2413	569	2	.	.	PUNCT
eurjchem-2413	569	3	2022	2022	NUM
eurjchem-2413	569	4	,	,	PUNCT
eurjchem-2413	569	5	12	12	NUM
eurjchem-2413	569	6	,	,	PUNCT
eurjchem-2413	569	7	655–670	655–670	NUM
eurjchem-2413	569	8	.	.	PUNCT
eurjchem-2413	570	1	[	[	X
eurjchem-2413	570	2	40	40	NUM
eurjchem-2413	570	3	]	]	PUNCT
eurjchem-2413	570	4	.	.	PUNCT
eurjchem-2413	570	5	sharma	sharma	PROPN
eurjchem-2413	570	6	,	,	PUNCT
eurjchem-2413	570	7	b.	b.	PROPN
eurjchem-2413	570	8	;	;	PUNCT
eurjchem-2413	570	9	bhattacherjee	bhattacherjee	PROPN
eurjchem-2413	570	10	,	,	PUNCT
eurjchem-2413	570	11	d.	d.	PROPN
eurjchem-2413	570	12	;	;	PUNCT
eurjchem-2413	570	13	zyryanov	zyryanov	PROPN
eurjchem-2413	570	14	,	,	PUNCT
eurjchem-2413	570	15	g.	g.	PROPN
eurjchem-2413	570	16	v.	v.	PROPN
eurjchem-2413	570	17	;	;	PUNCT
eurjchem-2413	570	18	purohit	purohit	PROPN
eurjchem-2413	570	19	,	,	PUNCT
eurjchem-2413	570	20	r.	r.	PROPN
eurjchem-2413	570	21	an	an	DET
eurjchem-2413	570	22	insight	insight	NOUN
eurjchem-2413	570	23	from	from	ADP
eurjchem-2413	570	24	computational	computational	ADJ
eurjchem-2413	570	25	approach	approach	NOUN
eurjchem-2413	570	26	to	to	PART
eurjchem-2413	570	27	explore	explore	VERB
eurjchem-2413	570	28	novel	novel	NOUN
eurjchem-2413	570	29	,	,	PUNCT
eurjchem-2413	570	30	high	high	ADJ
eurjchem-2413	570	31	-	-	PUNCT
eurjchem-2413	570	32	affinity	affinity	NOUN
eurjchem-2413	570	33	phosphodiesterase	phosphodiesterase	NOUN
eurjchem-2413	570	34	10a	10a	NOUN
eurjchem-2413	570	35	inhibitors	inhibitor	NOUN
eurjchem-2413	570	36	for	for	ADP
eurjchem-2413	570	37	neurological	neurological	ADJ
eurjchem-2413	570	38	disorders	disorder	NOUN
eurjchem-2413	570	39	.	.	PUNCT
eurjchem-2413	571	1	j.	j.	PROPN
eurjchem-2413	571	2	biomol	biomol	PROPN
eurjchem-2413	571	3	.	.	PUNCT
eurjchem-2413	571	4	struct	struct	NOUN
eurjchem-2413	571	5	.	.	PUNCT
eurjchem-2413	572	1	dyn	dyn	NOUN
eurjchem-2413	572	2	.	.	PUNCT
eurjchem-2413	573	1	2022	2022	NUM
eurjchem-2413	573	2	,	,	PUNCT
eurjchem-2413	573	3	1–13	1–13	NOUN
eurjchem-2413	573	4	.	.	PUNCT
eurjchem-2413	574	1	[	[	X
eurjchem-2413	574	2	41	41	NUM
eurjchem-2413	574	3	]	]	PUNCT
eurjchem-2413	574	4	.	.	PUNCT
eurjchem-2413	575	1	al	al	PROPN
eurjchem-2413	575	2	-	-	PUNCT
eurjchem-2413	575	3	ostoot	ostoot	PROPN
eurjchem-2413	575	4	,	,	PUNCT
eurjchem-2413	575	5	f.	f.	PROPN
eurjchem-2413	575	6	h.	h.	PROPN
eurjchem-2413	575	7	;	;	PUNCT
eurjchem-2413	575	8	geetha	geetha	PROPN
eurjchem-2413	575	9	,	,	PUNCT
eurjchem-2413	575	10	d.	d.	PROPN
eurjchem-2413	575	11	v.	v.	PROPN
eurjchem-2413	575	12	;	;	PUNCT
eurjchem-2413	575	13	mohammed	mohammed	PROPN
eurjchem-2413	575	14	,	,	PUNCT
eurjchem-2413	575	15	y.	y.	PROPN
eurjchem-2413	575	16	h.	h.	PROPN
eurjchem-2413	575	17	e.	e.	PROPN
eurjchem-2413	575	18	;	;	PUNCT
eurjchem-2413	575	19	akhileshwari	akhileshwari	PROPN
eurjchem-2413	575	20	,	,	PUNCT
eurjchem-2413	575	21	p.	p.	NOUN
eurjchem-2413	575	22	;	;	PUNCT
eurjchem-2413	575	23	sridhar	sridhar	PROPN
eurjchem-2413	575	24	,	,	PUNCT
eurjchem-2413	575	25	m.	m.	NOUN
eurjchem-2413	575	26	a.	a.	PROPN
eurjchem-2413	575	27	;	;	PUNCT
eurjchem-2413	575	28	khanum	khanum	PROPN
eurjchem-2413	575	29	,	,	PUNCT
eurjchem-2413	575	30	s.	s.	PROPN
eurjchem-2413	575	31	a.	a.	PROPN
eurjchem-2413	575	32	design	design	PROPN
eurjchem-2413	575	33	-	-	PUNCT
eurjchem-2413	575	34	based	base	VERB
eurjchem-2413	575	35	synthesis	synthesis	NOUN
eurjchem-2413	575	36	,	,	PUNCT
eurjchem-2413	575	37	molecular	molecular	ADJ
eurjchem-2413	575	38	docking	docking	NOUN
eurjchem-2413	575	39	analysis	analysis	NOUN
eurjchem-2413	575	40	of	of	ADP
eurjchem-2413	575	41	an	an	DET
eurjchem-2413	575	42	anti	anti	ADJ
eurjchem-2413	575	43	-	-	ADJ
eurjchem-2413	575	44	inflammatory	inflammatory	ADJ
eurjchem-2413	575	45	drug	drug	NOUN
eurjchem-2413	575	46	,	,	PUNCT
eurjchem-2413	575	47	and	and	CCONJ
eurjchem-2413	575	48	geometrical	geometrical	ADJ
eurjchem-2413	575	49	optimization	optimization	NOUN
eurjchem-2413	575	50	and	and	CCONJ
eurjchem-2413	575	51	interaction	interaction	NOUN
eurjchem-2413	575	52	energy	energy	NOUN
eurjchem-2413	575	53	studies	study	NOUN
eurjchem-2413	575	54	of	of	ADP
eurjchem-2413	575	55	an	an	DET
eurjchem-2413	575	56	indole	indole	ADJ
eurjchem-2413	575	57	acetamide	acetamide	NOUN
eurjchem-2413	575	58	derivative	derivative	NOUN
eurjchem-2413	575	59	.	.	PUNCT
eurjchem-2413	576	1	j.	j.	PROPN
eurjchem-2413	576	2	mol	mol	PROPN
eurjchem-2413	576	3	.	.	PROPN
eurjchem-2413	576	4	struct	struct	NOUN
eurjchem-2413	576	5	.	.	PUNCT
eurjchem-2413	577	1	2020	2020	NUM
eurjchem-2413	577	2	,	,	PUNCT
eurjchem-2413	577	3	1202	1202	NUM
eurjchem-2413	577	4	,	,	PUNCT
eurjchem-2413	577	5	127244	127244	NUM
eurjchem-2413	577	6	.	.	PUNCT
eurjchem-2413	578	1	copyright	copyright	NOUN
eurjchem-2413	578	2	©	©	PROPN
eurjchem-2413	578	3	2023	2023	NUM
eurjchem-2413	578	4	by	by	ADP
eurjchem-2413	578	5	authors	author	NOUN
eurjchem-2413	578	6	.	.	PUNCT
eurjchem-2413	579	1	this	this	DET
eurjchem-2413	579	2	work	work	NOUN
eurjchem-2413	579	3	is	be	AUX
eurjchem-2413	579	4	published	publish	VERB
eurjchem-2413	579	5	and	and	CCONJ
eurjchem-2413	579	6	licensed	license	VERB
eurjchem-2413	579	7	by	by	ADP
eurjchem-2413	579	8	atlanta	atlanta	PROPN
eurjchem-2413	579	9	publishing	publishing	PROPN
eurjchem-2413	579	10	house	house	PROPN
eurjchem-2413	579	11	llc	llc	PROPN
eurjchem-2413	579	12	,	,	PUNCT
eurjchem-2413	579	13	atlanta	atlanta	PROPN
eurjchem-2413	579	14	,	,	PUNCT
eurjchem-2413	579	15	ga	ga	PROPN
eurjchem-2413	579	16	,	,	PUNCT
eurjchem-2413	579	17	usa	usa	PROPN
eurjchem-2413	579	18	.	.	PUNCT
eurjchem-2413	580	1	the	the	DET
eurjchem-2413	580	2	full	full	ADJ
eurjchem-2413	580	3	terms	term	NOUN
eurjchem-2413	580	4	of	of	ADP
eurjchem-2413	580	5	this	this	DET
eurjchem-2413	580	6	license	license	NOUN
eurjchem-2413	580	7	are	be	AUX
eurjchem-2413	580	8	available	available	ADJ
eurjchem-2413	580	9	at	at	ADP
eurjchem-2413	580	10	http://www.eurjchem.com/index.php/eurjchem/pages/view/terms	http://www.eurjchem.com/index.php/eurjchem/pages/view/term	NOUN
eurjchem-2413	580	11	and	and	CCONJ
eurjchem-2413	580	12	incorporate	incorporate	VERB
eurjchem-2413	580	13	the	the	DET
eurjchem-2413	580	14	creative	creative	ADJ
eurjchem-2413	580	15	commons	common	NOUN
eurjchem-2413	580	16	attribution	attribution	NOUN
eurjchem-2413	580	17	-	-	PUNCT
eurjchem-2413	580	18	non	non	ADJ
eurjchem-2413	580	19	commercial	commercial	NOUN
eurjchem-2413	580	20	(	(	PUNCT
eurjchem-2413	580	21	cc	cc	NOUN
eurjchem-2413	580	22	by	by	ADP
eurjchem-2413	580	23	nc	nc	PROPN
eurjchem-2413	580	24	)	)	PUNCT
eurjchem-2413	580	25	(	(	PUNCT
eurjchem-2413	580	26	international	international	ADJ
eurjchem-2413	580	27	,	,	PUNCT
eurjchem-2413	580	28	v4.0	v4.0	NOUN
eurjchem-2413	580	29	)	)	PUNCT
eurjchem-2413	580	30	license	license	NOUN
eurjchem-2413	580	31	(	(	PUNCT
eurjchem-2413	580	32	http://creativecommons.org/licenses/by-nc/4.0	http://creativecommons.org/licenses/by-nc/4.0	NOUN
eurjchem-2413	580	33	)	)	PUNCT
eurjchem-2413	580	34	.	.	PUNCT
eurjchem-2413	581	1	by	by	ADP
eurjchem-2413	581	2	accessing	access	VERB
eurjchem-2413	581	3	the	the	DET
eurjchem-2413	581	4	work	work	NOUN
eurjchem-2413	581	5	,	,	PUNCT
eurjchem-2413	581	6	you	you	PRON
eurjchem-2413	581	7	hereby	hereby	ADV
eurjchem-2413	581	8	accept	accept	VERB
eurjchem-2413	581	9	the	the	DET
eurjchem-2413	581	10	terms	term	NOUN
eurjchem-2413	581	11	.	.	PUNCT
eurjchem-2413	582	1	this	this	PRON
eurjchem-2413	582	2	is	be	AUX
eurjchem-2413	582	3	an	an	DET
eurjchem-2413	582	4	open	open	ADJ
eurjchem-2413	582	5	access	access	NOUN
eurjchem-2413	582	6	article	article	NOUN
eurjchem-2413	582	7	distributed	distribute	VERB
eurjchem-2413	582	8	under	under	ADP
eurjchem-2413	582	9	the	the	DET
eurjchem-2413	582	10	terms	term	NOUN
eurjchem-2413	582	11	and	and	CCONJ
eurjchem-2413	582	12	conditions	condition	NOUN
eurjchem-2413	582	13	of	of	ADP
eurjchem-2413	582	14	the	the	DET
eurjchem-2413	582	15	cc	cc	PROPN
eurjchem-2413	582	16	by	by	ADP
eurjchem-2413	582	17	nc	nc	PROPN
eurjchem-2413	582	18	license	license	PROPN
eurjchem-2413	582	19	,	,	PUNCT
eurjchem-2413	582	20	which	which	PRON
eurjchem-2413	582	21	permits	permit	VERB
eurjchem-2413	582	22	unrestricted	unrestricted	ADJ
eurjchem-2413	582	23	non	non	ADJ
eurjchem-2413	582	24	-	-	ADJ
eurjchem-2413	582	25	commercial	commercial	ADJ
eurjchem-2413	582	26	use	use	NOUN
eurjchem-2413	582	27	,	,	PUNCT
eurjchem-2413	582	28	distribution	distribution	NOUN
eurjchem-2413	582	29	,	,	PUNCT
eurjchem-2413	582	30	and	and	CCONJ
eurjchem-2413	582	31	reproduction	reproduction	NOUN
eurjchem-2413	582	32	in	in	ADP
eurjchem-2413	582	33	any	any	DET
eurjchem-2413	582	34	medium	medium	NOUN
eurjchem-2413	582	35	,	,	PUNCT
eurjchem-2413	582	36	provided	provide	VERB
eurjchem-2413	582	37	the	the	DET
eurjchem-2413	582	38	original	original	ADJ
eurjchem-2413	582	39	work	work	NOUN
eurjchem-2413	582	40	is	be	AUX
eurjchem-2413	582	41	properly	properly	ADV
eurjchem-2413	582	42	cited	cite	VERB
eurjchem-2413	582	43	without	without	ADP
eurjchem-2413	582	44	any	any	DET
eurjchem-2413	582	45	further	further	ADJ
eurjchem-2413	582	46	permission	permission	NOUN
eurjchem-2413	582	47	from	from	ADP
eurjchem-2413	582	48	atlanta	atlanta	PROPN
eurjchem-2413	582	49	publishing	publishing	PROPN
eurjchem-2413	582	50	house	house	PROPN
eurjchem-2413	582	51	llc	llc	PROPN
eurjchem-2413	582	52	(	(	PUNCT
eurjchem-2413	582	53	european	european	PROPN
eurjchem-2413	582	54	journal	journal	PROPN
eurjchem-2413	582	55	of	of	ADP
eurjchem-2413	582	56	chemistry	chemistry	NOUN
eurjchem-2413	582	57	)	)	PUNCT
eurjchem-2413	582	58	.	.	PUNCT
eurjchem-2413	583	1	no	no	DET
eurjchem-2413	583	2	use	use	NOUN
eurjchem-2413	583	3	,	,	PUNCT
eurjchem-2413	583	4	distribution	distribution	NOUN
eurjchem-2413	583	5	,	,	PUNCT
eurjchem-2413	583	6	or	or	CCONJ
eurjchem-2413	583	7	reproduction	reproduction	NOUN
eurjchem-2413	583	8	is	be	AUX
eurjchem-2413	583	9	permitted	permit	VERB
eurjchem-2413	583	10	which	which	PRON
eurjchem-2413	583	11	does	do	AUX
eurjchem-2413	583	12	not	not	PART
eurjchem-2413	583	13	comply	comply	VERB
eurjchem-2413	583	14	with	with	ADP
eurjchem-2413	583	15	these	these	DET
eurjchem-2413	583	16	terms	term	NOUN
eurjchem-2413	583	17	.	.	PUNCT
eurjchem-2413	584	1	permissions	permission	NOUN
eurjchem-2413	584	2	for	for	ADP
eurjchem-2413	584	3	commercial	commercial	ADJ
eurjchem-2413	584	4	use	use	NOUN
eurjchem-2413	584	5	of	of	ADP
eurjchem-2413	584	6	this	this	DET
eurjchem-2413	584	7	work	work	NOUN
eurjchem-2413	584	8	beyond	beyond	ADP
eurjchem-2413	584	9	the	the	DET
eurjchem-2413	584	10	scope	scope	NOUN
eurjchem-2413	584	11	of	of	ADP
eurjchem-2413	584	12	the	the	DET
eurjchem-2413	584	13	license	license	NOUN
eurjchem-2413	584	14	(	(	PUNCT
eurjchem-2413	584	15	http://www.eurjchem.com/index.php/eurjchem/pages/view/terms	http://www.eurjchem.com/index.php/eurjchem/pages/view/term	NOUN
eurjchem-2413	584	16	)	)	PUNCT
eurjchem-2413	584	17	are	be	AUX
eurjchem-2413	584	18	administered	administer	VERB
eurjchem-2413	584	19	by	by	ADP
eurjchem-2413	584	20	atlanta	atlanta	PROPN
eurjchem-2413	584	21	publishing	publishing	PROPN
eurjchem-2413	584	22	house	house	PROPN
eurjchem-2413	584	23	llc	llc	PROPN
eurjchem-2413	584	24	(	(	PUNCT
eurjchem-2413	584	25	european	european	PROPN
eurjchem-2413	584	26	journal	journal	PROPN
eurjchem-2413	584	27	of	of	ADP
eurjchem-2413	584	28	chemistry	chemistry	NOUN
eurjchem-2413	584	29	)	)	PUNCT
eurjchem-2413	584	30	.	.	PUNCT
eurjchem-2413	585	1	http://www.eurjchem.com/index.php/eurjchem/pages/view/terms	http://www.eurjchem.com/index.php/eurjchem/pages/view/term	NOUN
eurjchem-2413	585	2	http://creativecommons.org/licenses/by-nc/4.0	http://creativecommons.org/licenses/by-nc/4.0	PROPN
eurjchem-2413	585	3	http://www.eurjchem.com/index.php/eurjchem/pages/view/terms	http://www.eurjchem.com/index.php/eurjchem/pages/view/term	NOUN
eurjchem-2413	585	4	1	1	NUM
eurjchem-2413	585	5	.	.	PUNCT
eurjchem-2413	585	6	introduction	introduction	NOUN
eurjchem-2413	585	7	2	2	NUM
eurjchem-2413	585	8	.	.	PUNCT
eurjchem-2413	585	9	materials	material	NOUN
eurjchem-2413	585	10	and	and	CCONJ
eurjchem-2413	585	11	methods	method	NOUN
eurjchem-2413	585	12	2.1	2.1	NUM
eurjchem-2413	585	13	.	.	PUNCT
eurjchem-2413	586	1	database	database	NOUN
eurjchem-2413	586	2	of	of	ADP
eurjchem-2413	586	3	inhibitor	inhibitor	NOUN
eurjchem-2413	586	4	compounds	compound	VERB
eurjchem-2413	586	5	2.2	2.2	NUM
eurjchem-2413	586	6	.	.	PUNCT
eurjchem-2413	587	1	molecular	molecular	ADJ
eurjchem-2413	587	2	descriptors	descriptor	NOUN
eurjchem-2413	587	3	2.3	2.3	NUM
eurjchem-2413	587	4	.	.	PUNCT
eurjchem-2413	588	1	qsar	qsar	NOUN
eurjchem-2413	588	2	modelling	model	VERB
eurjchem-2413	588	3	2.4	2.4	NUM
eurjchem-2413	588	4	.	.	PUNCT
eurjchem-2413	589	1	model	model	NOUN
eurjchem-2413	589	2	validation	validation	NOUN
eurjchem-2413	589	3	by	by	ADP
eurjchem-2413	589	4	oecd	oecd	PROPN
eurjchem-2413	589	5	principles	principle	NOUN
eurjchem-2413	589	6	2.5	2.5	NUM
eurjchem-2413	589	7	.	.	PUNCT
eurjchem-2413	590	1	molecular	molecular	ADJ
eurjchem-2413	590	2	docking	docking	NOUN
eurjchem-2413	590	3	study	study	NOUN
eurjchem-2413	590	4	2.6	2.6	NUM
eurjchem-2413	590	5	.	.	PUNCT
eurjchem-2413	591	1	virtual	virtual	ADJ
eurjchem-2413	591	2	screening	screen	VERB
eurjchem-2413	591	3	2.7	2.7	NUM
eurjchem-2413	591	4	.	.	PUNCT
eurjchem-2413	592	1	molecular	molecular	ADJ
eurjchem-2413	592	2	dynamics	dynamic	NOUN
eurjchem-2413	592	3	(	(	PUNCT
eurjchem-2413	592	4	md	md	PROPN
eurjchem-2413	592	5	)	)	PUNCT
eurjchem-2413	592	6	simulation	simulation	NOUN
eurjchem-2413	592	7	2.8	2.8	NUM
eurjchem-2413	592	8	.	.	PUNCT
eurjchem-2413	593	1	mm	mm	NOUN
eurjchem-2413	593	2	-	-	PUNCT
eurjchem-2413	593	3	pbsa	pbsa	NOUN
eurjchem-2413	593	4	(	(	PUNCT
eurjchem-2413	593	5	molecular	molecular	ADJ
eurjchem-2413	593	6	mechanic	mechanic	ADJ
eurjchem-2413	593	7	-	-	PUNCT
eurjchem-2413	593	8	poisson	poisson	NOUN
eurjchem-2413	593	9	boltzmann	boltzmann	PROPN
eurjchem-2413	593	10	surface	surface	PROPN
eurjchem-2413	593	11	area	area	PROPN
eurjchem-2413	593	12	)	)	PUNCT
eurjchem-2413	593	13	calculation	calculation	NOUN
eurjchem-2413	593	14	2.9	2.9	NUM
eurjchem-2413	593	15	.	.	PUNCT
eurjchem-2413	594	1	in	in	ADP
eurjchem-2413	594	2	silico	silico	NOUN
eurjchem-2413	594	3	drug	drug	NOUN
eurjchem-2413	594	4	-	-	PUNCT
eurjchem-2413	594	5	likeness	likeness	NOUN
eurjchem-2413	594	6	and	and	CCONJ
eurjchem-2413	594	7	toxicity	toxicity	NOUN
eurjchem-2413	594	8	prediction	prediction	NOUN
eurjchem-2413	594	9	2.10	2.10	NUM
eurjchem-2413	594	10	.	.	PUNCT
eurjchem-2413	595	1	dft	dft	PROPN
eurjchem-2413	595	2	study	study	PROPN
eurjchem-2413	595	3	3	3	NUM
eurjchem-2413	595	4	.	.	NOUN
eurjchem-2413	595	5	results	result	NOUN
eurjchem-2413	595	6	and	and	CCONJ
eurjchem-2413	595	7	discussion	discussion	NOUN
eurjchem-2413	595	8	3.1	3.1	NUM
eurjchem-2413	595	9	.	.	PUNCT
eurjchem-2413	595	10	qsar	qsar	NOUN
eurjchem-2413	595	11	-	-	PUNCT
eurjchem-2413	595	12	mlr	mlr	NOUN
eurjchem-2413	595	13	model	model	NOUN
eurjchem-2413	595	14	3.2	3.2	NUM
eurjchem-2413	595	15	.	.	PUNCT
eurjchem-2413	596	1	analysis	analysis	NOUN
eurjchem-2413	596	2	of	of	ADP
eurjchem-2413	596	3	the	the	DET
eurjchem-2413	596	4	model	model	NOUN
eurjchem-2413	596	5	with	with	ADP
eurjchem-2413	596	6	oecd	oecd	PROPN
eurjchem-2413	596	7	regulatory	regulatory	ADJ
eurjchem-2413	596	8	principles	principle	NOUN
eurjchem-2413	596	9	3.3	3.3	NUM
eurjchem-2413	596	10	.	.	PUNCT
eurjchem-2413	597	1	molecular	molecular	ADJ
eurjchem-2413	597	2	docking	docking	NOUN
eurjchem-2413	597	3	studies	study	NOUN
eurjchem-2413	597	4	3.4	3.4	NUM
eurjchem-2413	597	5	.	.	PUNCT
eurjchem-2413	598	1	md	md	PROPN
eurjchem-2413	598	2	simulation	simulation	PROPN
eurjchem-2413	598	3	analysis	analysis	NOUN
eurjchem-2413	598	4	3.5	3.5	NUM
eurjchem-2413	598	5	.	.	PUNCT
eurjchem-2413	599	1	mm	mm	NOUN
eurjchem-2413	599	2	-	-	PUNCT
eurjchem-2413	599	3	pbsa	pbsa	NOUN
eurjchem-2413	599	4	analysis	analysis	NOUN
eurjchem-2413	599	5	3.6	3.6	NUM
eurjchem-2413	599	6	.	.	PUNCT
eurjchem-2413	600	1	drug	drug	NOUN
eurjchem-2413	600	2	-	-	PUNCT
eurjchem-2413	600	3	likeness	likeness	NOUN
eurjchem-2413	600	4	and	and	CCONJ
eurjchem-2413	600	5	toxicity	toxicity	NOUN
eurjchem-2413	600	6	prediction	prediction	NOUN
eurjchem-2413	600	7	3.7	3.7	NUM
eurjchem-2413	600	8	.	.	PUNCT
eurjchem-2413	601	1	dft	dft	VERB
eurjchem-2413	601	2	analysis	analysis	NOUN
eurjchem-2413	601	3	4	4	NUM
eurjchem-2413	601	4	.	.	PUNCT
eurjchem-2413	602	1	conclusions	conclusion	NOUN
eurjchem-2413	602	2	acknowledgements	acknowledgement	VERB
eurjchem-2413	602	3	disclosure	disclosure	NOUN
eurjchem-2413	602	4	statement	statement	NOUN
eurjchem-2413	602	5	credit	credit	NOUN
eurjchem-2413	602	6	authorship	authorship	NOUN
eurjchem-2413	602	7	contribution	contribution	NOUN
eurjchem-2413	602	8	statement	statement	NOUN
eurjchem-2413	602	9	orcid	orcid	NOUN
eurjchem-2413	602	10	and	and	CCONJ
eurjchem-2413	602	11	email	email	NOUN
eurjchem-2413	602	12	references	reference	NOUN
eurjchem-2413	602	13	printfield10	printfield10	PROPN
eurjchem-2413	602	14	:	:	PUNCT
eurjchem-2413	602	15	printfield11	printfield11	NOUN
eurjchem-2413	602	16	:	:	PUNCT
eurjchem-2413	602	17	printfield12	printfield12	PROPN
eurjchem-2413	602	18	:	:	PUNCT
eurjchem-2413	602	19	printfield13	printfield13	VERB
eurjchem-2413	602	20	:	:	PUNCT
eurjchem-2413	602	21	printfield14	printfield14	NOUN
eurjchem-2413	602	22	:	:	PUNCT
eurjchem-2413	602	23	printfield15	printfield15	NOUN
eurjchem-2413	602	24	:	:	PUNCT
eurjchem-2413	602	25	printfield16	printfield16	ADJ
eurjchem-2413	602	26	:	:	PUNCT
eurjchem-2413	602	27	printfield17	printfield17	NOUN
eurjchem-2413	602	28	:	:	PUNCT
eurjchem-2413	602	29	printfield18	printfield18	NOUN
eurjchem-2413	602	30	:	:	PUNCT
eurjchem-2413	602	31	printfield19	printfield19	NOUN
eurjchem-2413	602	32	:	:	PUNCT
eurjchem-2413	602	33	printfield110	printfield110	PROPN
eurjchem-2413	602	34	:	:	PUNCT
eurjchem-2413	602	35	printfield111	printfield111	PROPN
eurjchem-2413	602	36	:	:	PUNCT
eurjchem-2413	602	37	printfield112	printfield112	PROPN
eurjchem-2413	602	38	:	:	PUNCT
eurjchem-2413	602	39	printfield113	printfield113	ADJ
eurjchem-2413	602	40	:	:	PUNCT
eurjchem-2413	602	41	printfield114	printfield114	PROPN
eurjchem-2413	602	42	:	:	PUNCT
eurjchem-2413	602	43	printfield20	printfield20	PROPN
eurjchem-2413	602	44	:	:	PUNCT
eurjchem-2413	602	45	printfield21	printfield21	ADJ
eurjchem-2413	602	46	:	:	PUNCT
eurjchem-2413	602	47	printfield22	printfield22	NOUN
eurjchem-2413	602	48	:	:	PUNCT
eurjchem-2413	602	49	printfield23	printfield23	NOUN
eurjchem-2413	602	50	:	:	PUNCT
eurjchem-2413	602	51	printfield24	printfield24	NOUN
eurjchem-2413	602	52	:	:	PUNCT
eurjchem-2413	602	53	printfield25	printfield25	NOUN
eurjchem-2413	602	54	:	:	PUNCT
eurjchem-2413	602	55	printfield26	printfield26	ADJ
eurjchem-2413	602	56	:	:	PUNCT
eurjchem-2413	602	57	printfield27	printfield27	NOUN
eurjchem-2413	602	58	:	:	PUNCT
eurjchem-2413	602	59	printfield28	printfield28	NOUN
eurjchem-2413	602	60	:	:	PUNCT
eurjchem-2413	602	61	printfield29	printfield29	ADV
eurjchem-2413	602	62	:	:	PUNCT
eurjchem-2413	602	63	printfield210	printfield210	PROPN
eurjchem-2413	602	64	:	:	PUNCT
eurjchem-2413	602	65	printfield211	printfield211	PROPN
eurjchem-2413	602	66	:	:	PUNCT
eurjchem-2413	602	67	printfield212	printfield212	PROPN
eurjchem-2413	602	68	:	:	PUNCT
eurjchem-2413	602	69	printfield213	printfield213	PROPN
eurjchem-2413	602	70	:	:	PUNCT
eurjchem-2413	602	71	printfield214	printfield214	PROPN
eurjchem-2413	602	72	:	:	PUNCT