id	sid	tid	token	lemma	pos
admet-852	1	1	adme	adme	NOUN
admet-852	1	2	prediction	prediction	NOUN
admet-852	1	3	with	with	ADP
admet-852	1	4	knime	knime	NOUN
admet-852	1	5	:	:	PUNCT
admet-852	1	6	in	in	ADP
admet-852	1	7	silico	silico	NOUN
admet-852	1	8	aqueous	aqueous	ADJ
admet-852	1	9	solubility	solubility	NOUN
admet-852	1	10	consensus	consensus	NOUN
admet-852	1	11	model	model	NOUN
admet-852	1	12	based	base	VERB
admet-852	1	13	on	on	ADP
admet-852	1	14	supervised	supervised	ADJ
admet-852	1	15	recursive	recursive	ADJ
admet-852	1	16	random	random	ADJ
admet-852	1	17	forest	forest	NOUN
admet-852	1	18	approaches	approach	NOUN
admet-852	1	19	doi	doi	PROPN
admet-852	1	20	:	:	PUNCT
admet-852	1	21	https://dx.doi.org/10.5599/admet.852	https://dx.doi.org/10.5599/admet.852	PROPN
admet-852	1	22	251	251	NUM
admet-852	1	23	admet	admet	PROPN
admet-852	1	24	&	&	CCONJ
admet-852	1	25	dmpk	dmpk	PROPN
admet-852	1	26	8(3	8(3	NUM
admet-852	1	27	)	)	PUNCT
admet-852	1	28	(	(	PUNCT
admet-852	1	29	2020	2020	NUM
admet-852	1	30	)	)	PUNCT
admet-852	1	31	251	251	NUM
admet-852	1	32	-	-	SYM
admet-852	1	33	273	273	NUM
admet-852	1	34	;	;	PUNCT
admet-852	1	35	doi	doi	NOUN
admet-852	1	36	:	:	PUNCT
admet-852	1	37	http://dx.doi.org/10.5599/admet.852	http://dx.doi.org/10.5599/admet.852	VERB
admet-852	1	38	open	open	ADJ
admet-852	1	39	access	access	NOUN
admet-852	1	40	:	:	PUNCT
admet-852	1	41	issn	issn	PROPN
admet-852	1	42	:	:	PUNCT
admet-852	1	43	1848	1848	NUM
admet-852	1	44	-	-	SYM
admet-852	1	45	7718	7718	NUM
admet-852	1	46	http://www.pub.iapchem.org/ojs/index.php/admet/index	http://www.pub.iapchem.org/ojs/index.php/admet/index	NOUN
admet-852	1	47	original	original	ADJ
admet-852	1	48	scientific	scientific	ADJ
admet-852	1	49	paper	paper	NOUN
admet-852	1	50	adme	adme	NOUN
admet-852	1	51	prediction	prediction	NOUN
admet-852	1	52	with	with	ADP
admet-852	1	53	knime	knime	NOUN
admet-852	1	54	:	:	PUNCT
admet-852	1	55	in	in	ADP
admet-852	1	56	silico	silico	NOUN
admet-852	1	57	aqueous	aqueous	ADJ
admet-852	1	58	solubility	solubility	NOUN
admet-852	1	59	consensus	consensus	NOUN
admet-852	1	60	model	model	NOUN
admet-852	1	61	based	base	VERB
admet-852	1	62	on	on	ADP
admet-852	1	63	supervised	supervised	ADJ
admet-852	1	64	recursive	recursive	ADJ
admet-852	1	65	random	random	ADJ
admet-852	1	66	forest	forest	NOUN
admet-852	1	67	approaches	approach	NOUN
admet-852	1	68	gabriela	gabriela	PROPN
admet-852	1	69	falcón	falcón	PROPN
admet-852	1	70	-	-	PUNCT
admet-852	1	71	cano	cano	PROPN
admet-852	1	72	1	1	NUM
admet-852	1	73	,	,	PUNCT
admet-852	1	74	christophe	christophe	PROPN
admet-852	1	75	molina	molina	PROPN
admet-852	1	76	2	2	NUM
admet-852	1	77	,	,	PUNCT
admet-852	1	78	and	and	CCONJ
admet-852	1	79	miguel	miguel	PROPN
admet-852	1	80	ángel	ángel	PROPN
admet-852	1	81	cabrera	cabrera	PROPN
admet-852	1	82	-	-	PUNCT
admet-852	1	83	pérez	pérez	NOUN
admet-852	1	84	*	*	SYM
admet-852	1	85	,	,	PUNCT
admet-852	1	86	1,3,4	1,3,4	NUM
admet-852	1	87	1	1	NUM
admet-852	1	88	unit	unit	NOUN
admet-852	1	89	of	of	ADP
admet-852	1	90	modeling	modeling	NOUN
admet-852	1	91	and	and	CCONJ
admet-852	1	92	experimental	experimental	ADJ
admet-852	1	93	biopharmaceutics	biopharmaceutic	NOUN
admet-852	1	94	.	.	PUNCT
admet-852	2	1	centro	centro	PROPN
admet-852	2	2	de	de	X
admet-852	2	3	bioactivos	bioactivos	PROPN
admet-852	2	4	químicos	químicos	PROPN
admet-852	2	5	.	.	PUNCT
admet-852	3	1	universidad	universidad	PROPN
admet-852	3	2	central	central	ADJ
admet-852	3	3	“	"	PUNCT
admet-852	3	4	marta	marta	PROPN
admet-852	3	5	abreu	abreu	PROPN
admet-852	3	6	”	"	PUNCT
admet-852	3	7	de	de	PROPN
admet-852	3	8	las	las	PROPN
admet-852	3	9	villas	villas	PROPN
admet-852	3	10	.	.	PUNCT
admet-852	4	1	santa	santa	PROPN
admet-852	4	2	clara	clara	PROPN
admet-852	4	3	54830	54830	NUM
admet-852	4	4	,	,	PUNCT
admet-852	4	5	villa	villa	PROPN
admet-852	4	6	clara	clara	PROPN
admet-852	4	7	,	,	PUNCT
admet-852	4	8	cuba	cuba	PROPN
admet-852	4	9	2	2	NUM
admet-852	4	10	pikaïros	pikaïros	PROPN
admet-852	4	11	s.a	s.a	PROPN
admet-852	4	12	.	.	PROPN
admet-852	4	13	,	,	PUNCT
admet-852	4	14	31650	31650	NUM
admet-852	4	15	saint	saint	NOUN
admet-852	4	16	orens	oren	VERB
admet-852	4	17	de	de	X
admet-852	4	18	gameville	gameville	NOUN
admet-852	4	19	,	,	PUNCT
admet-852	4	20	france	france	PROPN
admet-852	4	21	3	3	NUM
admet-852	4	22	department	department	NOUN
admet-852	4	23	of	of	ADP
admet-852	4	24	pharmacy	pharmacy	NOUN
admet-852	4	25	and	and	CCONJ
admet-852	4	26	pharmaceutical	pharmaceutical	NOUN
admet-852	4	27	technology	technology	NOUN
admet-852	4	28	,	,	PUNCT
admet-852	4	29	university	university	NOUN
admet-852	4	30	of	of	ADP
admet-852	4	31	valencia	valencia	PROPN
admet-852	4	32	,	,	PUNCT
admet-852	4	33	burjassot	burjassot	PROPN
admet-852	4	34	46100	46100	NUM
admet-852	4	35	,	,	PUNCT
admet-852	4	36	valencia	valencia	PROPN
admet-852	4	37	,	,	PUNCT
admet-852	4	38	spain	spain	PROPN
admet-852	4	39	4	4	NUM
admet-852	4	40	department	department	PROPN
admet-852	4	41	of	of	ADP
admet-852	4	42	engineering	engineering	NOUN
admet-852	4	43	,	,	PUNCT
admet-852	4	44	area	area	NOUN
admet-852	4	45	of	of	ADP
admet-852	4	46	pharmacy	pharmacy	NOUN
admet-852	4	47	and	and	CCONJ
admet-852	4	48	pharmaceutical	pharmaceutical	NOUN
admet-852	4	49	technology	technology	NOUN
admet-852	4	50	,	,	PUNCT
admet-852	4	51	miguel	miguel	PROPN
admet-852	4	52	hernández	hernández	PROPN
admet-852	4	53	university	university	PROPN
admet-852	4	54	,	,	PUNCT
admet-852	4	55	03550	03550	NUM
admet-852	4	56	sant	sant	PROPN
admet-852	4	57	joan	joan	PROPN
admet-852	4	58	d'alacant	d'alacant	PROPN
admet-852	4	59	,	,	PUNCT
admet-852	4	60	alicante	alicante	PROPN
admet-852	4	61	,	,	PUNCT
admet-852	4	62	spain	spain	PROPN
admet-852	4	63	*	*	PUNCT
admet-852	4	64	corresponding	correspond	VERB
admet-852	4	65	author	author	NOUN
admet-852	4	66	:	:	PUNCT
admet-852	4	67	e	e	NOUN
admet-852	4	68	-	-	NOUN
admet-852	4	69	mail	mail	NOUN
admet-852	4	70	:	:	PUNCT
admet-852	4	71	macabreraster@gmail.com	macabreraster@gmail.com	NOUN
admet-852	4	72	;	;	PUNCT
admet-852	4	73	tel	tel	PROPN
admet-852	4	74	.	.	PROPN
admet-852	5	1	:	:	PUNCT
admet-852	6	1	+53	+53	NUM
admet-852	6	2	-	-	PUNCT
admet-852	6	3	42	42	NUM
admet-852	6	4	-	-	PUNCT
admet-852	6	5	281473	281473	NUM
admet-852	6	6	;	;	PUNCT
admet-852	6	7	fax	fax	NOUN
admet-852	6	8	:	:	PUNCT
admet-852	6	9	+53	+53	NUM
admet-852	6	10	-	-	PUNCT
admet-852	6	11	42	42	NUM
admet-852	6	12	-	-	PUNCT
admet-852	6	13	281130	281130	NUM
admet-852	6	14	orcid	orcid	NOUN
admet-852	6	15	i	i	PRON
admet-852	6	16	d	d	PROPN
admet-852	6	17	:	:	PUNCT
admet-852	6	18	gabriela	gabriela	PROPN
admet-852	6	19	falcón	falcón	PROPN
admet-852	6	20	-	-	PUNCT
admet-852	6	21	cano	cano	PROPN
admet-852	6	22	:	:	PUNCT
admet-852	6	23	0000	0000	NUM
admet-852	6	24	-	-	PUNCT
admet-852	6	25	0002	0002	NUM
admet-852	6	26	-	-	PUNCT
admet-852	6	27	5604	5604	NUM
admet-852	6	28	-	-	PUNCT
admet-852	6	29	6089	6089	NUM
admet-852	6	30	;	;	PUNCT
admet-852	6	31	christophe	christophe	PROPN
admet-852	6	32	molina	molina	PROPN
admet-852	6	33	:	:	PUNCT
admet-852	6	34	0000	0000	NUM
admet-852	6	35	-	-	PUNCT
admet-852	6	36	0001	0001	NUM
admet-852	6	37	-	-	PUNCT
admet-852	6	38	9477	9477	NUM
admet-852	6	39	-	-	PUNCT
admet-852	6	40	5920	5920	NUM
admet-852	6	41	;	;	PUNCT
admet-852	6	42	miguel	miguel	PROPN
admet-852	6	43	ángel	ángel	PROPN
admet-852	6	44	cabrera	cabrera	PROPN
admet-852	6	45	-	-	PUNCT
admet-852	6	46	pérez	pérez	NOUN
admet-852	6	47	:	:	PUNCT
admet-852	6	48	0000	0000	NUM
admet-852	6	49	-	-	PUNCT
admet-852	6	50	0001	0001	NUM
admet-852	6	51	-	-	PUNCT
admet-852	6	52	5897	5897	NUM
admet-852	6	53	-	-	PUNCT
admet-852	6	54	2230	2230	NUM
admet-852	6	55	received	receive	VERB
admet-852	6	56	:	:	PUNCT
admet-852	6	57	may	may	AUX
admet-852	6	58	18	18	NUM
admet-852	6	59	,	,	PUNCT
admet-852	6	60	2020	2020	NUM
admet-852	6	61	;	;	PUNCT
admet-852	6	62	revised	revise	VERB
admet-852	6	63	:	:	PUNCT
admet-852	6	64	august	august	PROPN
admet-852	6	65	01	01	NUM
admet-852	6	66	,	,	PUNCT
admet-852	6	67	2020	2020	NUM
admet-852	6	68	;	;	PUNCT
admet-852	6	69	published	publish	VERB
admet-852	6	70	:	:	PUNCT
admet-852	6	71	august	august	PROPN
admet-852	6	72	07	07	NUM
admet-852	6	73	,	,	PUNCT
admet-852	6	74	2020	2020	NUM
admet-852	6	75	abstract	abstract	ADJ
admet-852	6	76	in	in	ADP
admet-852	6	77	-	-	PUNCT
admet-852	6	78	silico	silico	NOUN
admet-852	6	79	prediction	prediction	NOUN
admet-852	6	80	of	of	ADP
admet-852	6	81	aqueous	aqueous	ADJ
admet-852	6	82	solubility	solubility	NOUN
admet-852	6	83	plays	play	VERB
admet-852	6	84	an	an	DET
admet-852	6	85	important	important	ADJ
admet-852	6	86	role	role	NOUN
admet-852	6	87	during	during	ADP
admet-852	6	88	the	the	DET
admet-852	6	89	drug	drug	NOUN
admet-852	6	90	discovery	discovery	NOUN
admet-852	6	91	and	and	CCONJ
admet-852	6	92	development	development	NOUN
admet-852	6	93	processes	process	NOUN
admet-852	6	94	.	.	PUNCT
admet-852	7	1	for	for	ADP
admet-852	7	2	many	many	ADJ
admet-852	7	3	years	year	NOUN
admet-852	7	4	,	,	PUNCT
admet-852	7	5	the	the	DET
admet-852	7	6	limited	limited	ADJ
admet-852	7	7	performance	performance	NOUN
admet-852	7	8	of	of	ADP
admet-852	7	9	in	in	ADP
admet-852	7	10	-	-	PUNCT
admet-852	7	11	silico	silico	NOUN
admet-852	7	12	solubility	solubility	NOUN
admet-852	7	13	models	model	NOUN
admet-852	7	14	has	have	AUX
admet-852	7	15	been	be	AUX
admet-852	7	16	attributed	attribute	VERB
admet-852	7	17	to	to	ADP
admet-852	7	18	the	the	DET
admet-852	7	19	lack	lack	NOUN
admet-852	7	20	of	of	ADP
admet-852	7	21	high	high	ADJ
admet-852	7	22	-	-	PUNCT
admet-852	7	23	quality	quality	NOUN
admet-852	7	24	solubility	solubility	NOUN
admet-852	7	25	data	datum	NOUN
admet-852	7	26	for	for	ADP
admet-852	7	27	pharmaceutical	pharmaceutical	ADJ
admet-852	7	28	molecules	molecule	NOUN
admet-852	7	29	.	.	PUNCT
admet-852	8	1	however	however	ADV
admet-852	8	2	,	,	PUNCT
admet-852	8	3	some	some	DET
admet-852	8	4	studies	study	NOUN
admet-852	8	5	suggest	suggest	VERB
admet-852	8	6	that	that	SCONJ
admet-852	8	7	the	the	DET
admet-852	8	8	poor	poor	ADJ
admet-852	8	9	accuracy	accuracy	NOUN
admet-852	8	10	of	of	ADP
admet-852	8	11	solubility	solubility	NOUN
admet-852	8	12	prediction	prediction	NOUN
admet-852	8	13	is	be	AUX
admet-852	8	14	not	not	PART
admet-852	8	15	related	relate	VERB
admet-852	8	16	to	to	ADP
admet-852	8	17	the	the	DET
admet-852	8	18	quality	quality	NOUN
admet-852	8	19	of	of	ADP
admet-852	8	20	the	the	DET
admet-852	8	21	experimental	experimental	ADJ
admet-852	8	22	data	datum	NOUN
admet-852	8	23	and	and	CCONJ
admet-852	8	24	that	that	SCONJ
admet-852	8	25	more	more	ADV
admet-852	8	26	precise	precise	ADJ
admet-852	8	27	methodologies	methodology	NOUN
admet-852	8	28	(	(	PUNCT
admet-852	8	29	algorithms	algorithm	NOUN
admet-852	8	30	and/or	and/or	CCONJ
admet-852	8	31	set	set	VERB
admet-852	8	32	of	of	ADP
admet-852	8	33	descriptors	descriptor	NOUN
admet-852	8	34	)	)	PUNCT
admet-852	8	35	are	be	AUX
admet-852	8	36	required	require	VERB
admet-852	8	37	for	for	ADP
admet-852	8	38	predicting	predict	VERB
admet-852	8	39	aqueous	aqueous	ADJ
admet-852	8	40	solubility	solubility	NOUN
admet-852	8	41	for	for	ADP
admet-852	8	42	pharmaceutical	pharmaceutical	ADJ
admet-852	8	43	molecules	molecule	NOUN
admet-852	8	44	.	.	PUNCT
admet-852	9	1	in	in	ADP
admet-852	9	2	this	this	DET
admet-852	9	3	study	study	NOUN
admet-852	9	4	a	a	DET
admet-852	9	5	large	large	ADJ
admet-852	9	6	and	and	CCONJ
admet-852	9	7	diverse	diverse	ADJ
admet-852	9	8	database	database	NOUN
admet-852	9	9	was	be	AUX
admet-852	9	10	generated	generate	VERB
admet-852	9	11	with	with	ADP
admet-852	9	12	aqueous	aqueous	ADJ
admet-852	9	13	solubility	solubility	NOUN
admet-852	9	14	values	value	NOUN
admet-852	9	15	collected	collect	VERB
admet-852	9	16	from	from	ADP
admet-852	9	17	two	two	NUM
admet-852	9	18	public	public	ADJ
admet-852	9	19	sources	source	NOUN
admet-852	9	20	;	;	PUNCT
admet-852	9	21	two	two	NUM
admet-852	9	22	new	new	ADJ
admet-852	9	23	recursive	recursive	ADJ
admet-852	9	24	machine	machine	NOUN
admet-852	9	25	-	-	PUNCT
admet-852	9	26	learning	learn	VERB
admet-852	9	27	approaches	approach	NOUN
admet-852	9	28	were	be	AUX
admet-852	9	29	developed	develop	VERB
admet-852	9	30	for	for	ADP
admet-852	9	31	data	datum	NOUN
admet-852	9	32	cleaning	cleaning	NOUN
admet-852	9	33	and	and	CCONJ
admet-852	9	34	variable	variable	ADJ
admet-852	9	35	selection	selection	NOUN
admet-852	9	36	,	,	PUNCT
admet-852	9	37	and	and	CCONJ
admet-852	9	38	a	a	DET
admet-852	9	39	consensus	consensus	NOUN
admet-852	9	40	model	model	NOUN
admet-852	9	41	based	base	VERB
admet-852	9	42	on	on	ADP
admet-852	9	43	regression	regression	NOUN
admet-852	9	44	and	and	CCONJ
admet-852	9	45	classification	classification	NOUN
admet-852	9	46	algorithms	algorithm	NOUN
admet-852	9	47	was	be	AUX
admet-852	9	48	created	create	VERB
admet-852	9	49	.	.	PUNCT
admet-852	10	1	the	the	DET
admet-852	10	2	modeling	modeling	NOUN
admet-852	10	3	protocol	protocol	NOUN
admet-852	10	4	,	,	PUNCT
admet-852	10	5	which	which	PRON
admet-852	10	6	includes	include	VERB
admet-852	10	7	the	the	DET
admet-852	10	8	curation	curation	NOUN
admet-852	10	9	of	of	ADP
admet-852	10	10	chemical	chemical	NOUN
admet-852	10	11	and	and	CCONJ
admet-852	10	12	experimental	experimental	ADJ
admet-852	10	13	data	datum	NOUN
admet-852	10	14	,	,	PUNCT
admet-852	10	15	was	be	AUX
admet-852	10	16	implemented	implement	VERB
admet-852	10	17	in	in	ADP
admet-852	10	18	knime	knime	NOUN
admet-852	10	19	,	,	PUNCT
admet-852	10	20	with	with	ADP
admet-852	10	21	the	the	DET
admet-852	10	22	aim	aim	NOUN
admet-852	10	23	of	of	ADP
admet-852	10	24	obtaining	obtain	VERB
admet-852	10	25	an	an	DET
admet-852	10	26	automated	automate	VERB
admet-852	10	27	workflow	workflow	NOUN
admet-852	10	28	for	for	ADP
admet-852	10	29	the	the	DET
admet-852	10	30	prediction	prediction	NOUN
admet-852	10	31	of	of	ADP
admet-852	10	32	new	new	ADJ
admet-852	10	33	databases	database	NOUN
admet-852	10	34	.	.	PUNCT
admet-852	11	1	finally	finally	ADV
admet-852	11	2	,	,	PUNCT
admet-852	11	3	we	we	PRON
admet-852	11	4	compared	compare	VERB
admet-852	11	5	several	several	ADJ
admet-852	11	6	methods	method	NOUN
admet-852	11	7	or	or	CCONJ
admet-852	11	8	models	model	NOUN
admet-852	11	9	available	available	ADJ
admet-852	11	10	in	in	ADP
admet-852	11	11	the	the	DET
admet-852	11	12	literature	literature	NOUN
admet-852	11	13	with	with	ADP
admet-852	11	14	our	our	PRON
admet-852	11	15	consensus	consensus	NOUN
admet-852	11	16	model	model	NOUN
admet-852	11	17	,	,	PUNCT
admet-852	11	18	showing	show	VERB
admet-852	11	19	results	result	NOUN
admet-852	11	20	comparable	comparable	ADJ
admet-852	11	21	or	or	CCONJ
admet-852	11	22	even	even	ADV
admet-852	11	23	outperforming	outperform	VERB
admet-852	11	24	previous	previous	ADJ
admet-852	11	25	published	publish	VERB
admet-852	11	26	models	model	NOUN
admet-852	11	27	.	.	PUNCT
admet-852	12	1	©	©	PROPN
admet-852	12	2	2020	2020	NUM
admet-852	12	3	by	by	ADP
admet-852	12	4	the	the	DET
admet-852	12	5	authors	author	NOUN
admet-852	12	6	.	.	PUNCT
admet-852	13	1	this	this	DET
admet-852	13	2	article	article	NOUN
admet-852	13	3	is	be	AUX
admet-852	13	4	an	an	DET
admet-852	13	5	open	open	ADJ
admet-852	13	6	-	-	PUNCT
admet-852	13	7	access	access	NOUN
admet-852	13	8	article	article	NOUN
admet-852	13	9	distributed	distribute	VERB
admet-852	13	10	under	under	ADP
admet-852	13	11	the	the	DET
admet-852	13	12	terms	term	NOUN
admet-852	13	13	and	and	CCONJ
admet-852	13	14	conditions	condition	NOUN
admet-852	13	15	of	of	ADP
admet-852	13	16	the	the	DET
admet-852	13	17	creative	creative	ADJ
admet-852	13	18	commons	common	NOUN
admet-852	13	19	attribution	attribution	NOUN
admet-852	13	20	license	license	NOUN
admet-852	13	21	(	(	PUNCT
admet-852	13	22	http://creativecommons.org/licenses/by/4.0/	http://creativecommons.org/licenses/by/4.0/	PROPN
admet-852	13	23	)	)	PUNCT
admet-852	13	24	.	.	PUNCT
admet-852	14	1	keywords	keyword	VERB
admet-852	14	2	quantitative	quantitative	ADJ
admet-852	14	3	structure	structure	NOUN
admet-852	14	4	-	-	PUNCT
admet-852	14	5	property	property	NOUN
admet-852	14	6	relationship	relationship	NOUN
admet-852	14	7	(	(	PUNCT
admet-852	14	8	qspr	qspr	PROPN
admet-852	14	9	)	)	PUNCT
admet-852	14	10	;	;	PUNCT
admet-852	14	11	knime	knime	ADJ
admet-852	14	12	;	;	PUNCT
admet-852	14	13	aqueous	aqueous	ADJ
admet-852	14	14	solubility	solubility	NOUN
admet-852	14	15	;	;	PUNCT
admet-852	14	16	adme	adme	PROPN
admet-852	14	17	;	;	PUNCT
admet-852	14	18	machine	machine	NOUN
admet-852	14	19	learning	learning	NOUN
admet-852	14	20	;	;	PUNCT
admet-852	14	21	random	random	ADJ
admet-852	14	22	forest	forest	NOUN
admet-852	14	23	;	;	PUNCT
admet-852	14	24	supervised	supervise	VERB
admet-852	14	25	recursive	recursive	ADJ
admet-852	14	26	selection	selection	NOUN
admet-852	14	27	.	.	PUNCT
admet-852	15	1	introduction	introduction	NOUN
admet-852	15	2	aqueous	aqueous	ADJ
admet-852	15	3	solubility	solubility	NOUN
admet-852	15	4	is	be	AUX
admet-852	15	5	one	one	NUM
admet-852	15	6	of	of	ADP
admet-852	15	7	the	the	DET
admet-852	15	8	most	most	ADV
admet-852	15	9	important	important	ADJ
admet-852	15	10	physicochemical	physicochemical	ADJ
admet-852	15	11	properties	property	NOUN
admet-852	15	12	determined	determine	VERB
admet-852	15	13	during	during	ADP
admet-852	15	14	the	the	DET
admet-852	15	15	drug	drug	NOUN
admet-852	15	16	discovery	discovery	NOUN
admet-852	15	17	and	and	CCONJ
admet-852	15	18	development	development	NOUN
admet-852	15	19	processes	process	NOUN
admet-852	15	20	[	[	X
admet-852	15	21	1	1	NUM
admet-852	15	22	]	]	PUNCT
admet-852	15	23	.	.	PUNCT
admet-852	16	1	it	it	PRON
admet-852	16	2	is	be	AUX
admet-852	16	3	considered	consider	VERB
admet-852	16	4	a	a	DET
admet-852	16	5	relevant	relevant	ADJ
admet-852	16	6	parameter	parameter	NOUN
admet-852	16	7	during	during	ADP
admet-852	16	8	adme	adme	NOUN
admet-852	16	9	(	(	PUNCT
admet-852	16	10	absorption	absorption	NOUN
admet-852	16	11	,	,	PUNCT
admet-852	16	12	distribution	distribution	NOUN
admet-852	16	13	,	,	PUNCT
admet-852	16	14	metabolism	metabolism	NOUN
admet-852	16	15	and	and	CCONJ
admet-852	16	16	excretion	excretion	NOUN
admet-852	16	17	)	)	PUNCT
admet-852	16	18	studies	study	NOUN
admet-852	16	19	[	[	X
admet-852	16	20	2	2	NUM
admet-852	16	21	]	]	PUNCT
admet-852	16	22	,	,	PUNCT
admet-852	16	23	and	and	CCONJ
admet-852	16	24	it	it	PRON
admet-852	16	25	is	be	AUX
admet-852	16	26	a	a	DET
admet-852	16	27	key	key	ADJ
admet-852	16	28	factor	factor	NOUN
admet-852	16	29	that	that	PRON
admet-852	16	30	can	can	AUX
admet-852	16	31	affect	affect	VERB
admet-852	16	32	oral	oral	ADJ
admet-852	16	33	absorption	absorption	NOUN
admet-852	16	34	and	and	CCONJ
admet-852	16	35	bioavailability	bioavailability	NOUN
admet-852	16	36	of	of	ADP
admet-852	16	37	drugs	drug	NOUN
admet-852	16	38	[	[	X
admet-852	16	39	3	3	NUM
admet-852	16	40	]	]	PUNCT
admet-852	16	41	.	.	PUNCT
admet-852	17	1	considering	consider	VERB
admet-852	17	2	that	that	SCONJ
admet-852	17	3	approximately	approximately	ADV
admet-852	17	4	40	40	NUM
admet-852	17	5	%	%	NOUN
admet-852	17	6	of	of	ADP
admet-852	17	7	drugs	drug	NOUN
admet-852	17	8	on	on	ADP
admet-852	17	9	the	the	DET
admet-852	17	10	market	market	NOUN
admet-852	17	11	and	and	CCONJ
admet-852	17	12	about	about	ADV
admet-852	17	13	75	75	NUM
admet-852	17	14	%	%	NOUN
admet-852	17	15	of	of	ADP
admet-852	17	16	compounds	compound	NOUN
admet-852	17	17	in	in	ADP
admet-852	17	18	development	development	NOUN
admet-852	17	19	have	have	VERB
admet-852	17	20	a	a	DET
admet-852	17	21	poor	poor	ADJ
admet-852	17	22	aqueous	aqueous	ADJ
admet-852	17	23	solubility	solubility	NOUN
admet-852	17	24	,	,	PUNCT
admet-852	17	25	early	early	ADJ
admet-852	17	26	identification	identification	NOUN
admet-852	17	27	of	of	ADP
admet-852	17	28	this	this	DET
admet-852	17	29	property	property	NOUN
admet-852	17	30	should	should	AUX
admet-852	17	31	https://dx.doi.org/10.5599/admet.852	https://dx.doi.org/10.5599/admet.852	VERB
admet-852	17	32	http://dx.doi.org/10.5599/admet.852	http://dx.doi.org/10.5599/admet.852	NUM
admet-852	17	33	http://www.pub.iapchem.org/ojs/index.php/admet/index	http://www.pub.iapchem.org/ojs/index.php/admet/index	NOUN
admet-852	17	34	mailto:macabreraster@gmail.com	mailto:macabreraster@gmail.com	PROPN
admet-852	18	1	http://orcid.org/0000-0001-5897-2230	http://orcid.org/0000-0001-5897-2230	PROPN
admet-852	18	2	http://creativecommons.org/licenses/by/4.0/	http://creativecommons.org/licenses/by/4.0/	PROPN
admet-852	18	3	miguel	miguel	PROPN
admet-852	18	4	ángel	ángel	PROPN
admet-852	18	5	cabrera	cabrera	PROPN
admet-852	18	6	-	-	PUNCT
admet-852	18	7	pérez	pérez	NOUN
admet-852	18	8	et	et	PROPN
admet-852	18	9	al	al	PROPN
admet-852	18	10	.	.	PROPN
admet-852	18	11	admet	admet	PROPN
admet-852	18	12	&	&	CCONJ
admet-852	18	13	dmpk	dmpk	PROPN
admet-852	18	14	8(3	8(3	NUM
admet-852	18	15	)	)	PUNCT
admet-852	18	16	(	(	PUNCT
admet-852	18	17	2020	2020	NUM
admet-852	18	18	)	)	PUNCT
admet-852	18	19	251	251	NUM
admet-852	18	20	-	-	SYM
admet-852	18	21	273	273	NUM
admet-852	18	22	252	252	NUM
admet-852	18	23	reduce	reduce	VERB
admet-852	18	24	failures	failure	NOUN
admet-852	18	25	in	in	ADP
admet-852	18	26	the	the	DET
admet-852	18	27	pharmaceutical	pharmaceutical	ADJ
admet-852	18	28	development	development	NOUN
admet-852	18	29	process	process	NOUN
admet-852	18	30	[	[	X
admet-852	18	31	4	4	NUM
admet-852	18	32	]	]	PUNCT
admet-852	18	33	.	.	PUNCT
admet-852	19	1	several	several	ADJ
admet-852	19	2	experimental	experimental	ADJ
admet-852	19	3	strategies	strategy	NOUN
admet-852	19	4	have	have	AUX
admet-852	19	5	been	be	AUX
admet-852	19	6	applied	apply	VERB
admet-852	19	7	to	to	PART
admet-852	19	8	determine	determine	VERB
admet-852	19	9	the	the	DET
admet-852	19	10	aqueous	aqueous	ADJ
admet-852	19	11	solubility	solubility	NOUN
admet-852	19	12	of	of	ADP
admet-852	19	13	compounds	compound	NOUN
admet-852	19	14	,	,	PUNCT
admet-852	19	15	such	such	ADJ
admet-852	19	16	as	as	ADP
admet-852	19	17	variations	variation	NOUN
admet-852	19	18	of	of	ADP
admet-852	19	19	the	the	DET
admet-852	19	20	shake	shake	NOUN
admet-852	19	21	-	-	PUNCT
admet-852	19	22	flask	flask	NOUN
admet-852	19	23	method	method	NOUN
admet-852	19	24	and	and	CCONJ
admet-852	19	25	,	,	PUNCT
admet-852	19	26	more	more	ADV
admet-852	19	27	recently	recently	ADV
admet-852	19	28	,	,	PUNCT
admet-852	19	29	the	the	DET
admet-852	19	30	cheqsol	cheqsol	ADJ
admet-852	19	31	approach	approach	NOUN
admet-852	19	32	[	[	X
admet-852	19	33	5	5	NUM
admet-852	19	34	]	]	PUNCT
admet-852	19	35	.	.	PUNCT
admet-852	20	1	however	however	ADV
admet-852	20	2	,	,	PUNCT
admet-852	20	3	the	the	DET
admet-852	20	4	determination	determination	NOUN
admet-852	20	5	of	of	ADP
admet-852	20	6	experimental	experimental	ADJ
admet-852	20	7	solubility	solubility	NOUN
admet-852	20	8	proves	prove	VERB
admet-852	20	9	to	to	PART
admet-852	20	10	be	be	AUX
admet-852	20	11	difficult	difficult	ADJ
admet-852	20	12	,	,	PUNCT
admet-852	20	13	time	time	NOUN
admet-852	20	14	-	-	PUNCT
admet-852	20	15	consuming	consume	VERB
admet-852	20	16	and	and	CCONJ
admet-852	20	17	too	too	ADV
admet-852	20	18	expensive	expensive	ADJ
admet-852	20	19	,	,	PUNCT
admet-852	20	20	or	or	CCONJ
admet-852	20	21	unrealistic	unrealistic	ADJ
admet-852	20	22	to	to	PART
admet-852	20	23	test	test	VERB
admet-852	20	24	thousands	thousand	NOUN
admet-852	20	25	or	or	CCONJ
admet-852	20	26	millions	million	NOUN
admet-852	20	27	of	of	ADP
admet-852	20	28	compounds	compound	NOUN
admet-852	20	29	used	use	VERB
admet-852	20	30	in	in	ADP
admet-852	20	31	high	high	ADJ
admet-852	20	32	throughput	throughput	NOUN
admet-852	20	33	screening	screening	NOUN
admet-852	20	34	(	(	PUNCT
admet-852	20	35	hts	hts	X
admet-852	20	36	)	)	PUNCT
admet-852	21	1	[	[	X
admet-852	21	2	6	6	NUM
admet-852	21	3	]	]	PUNCT
admet-852	21	4	.	.	PUNCT
admet-852	22	1	in	in	ADP
admet-852	22	2	this	this	DET
admet-852	22	3	respect	respect	NOUN
admet-852	22	4	,	,	PUNCT
admet-852	22	5	the	the	DET
admet-852	22	6	in	in	ADP
admet-852	22	7	-	-	PUNCT
admet-852	22	8	silico	silico	NOUN
admet-852	22	9	prediction	prediction	NOUN
admet-852	22	10	of	of	ADP
admet-852	22	11	aqueous	aqueous	ADJ
admet-852	22	12	solubility	solubility	NOUN
admet-852	22	13	by	by	ADP
admet-852	22	14	quantitative	quantitative	ADJ
admet-852	22	15	structure	structure	NOUN
admet-852	22	16	-	-	PUNCT
admet-852	22	17	property	property	NOUN
admet-852	22	18	relationship	relationship	NOUN
admet-852	22	19	(	(	PUNCT
admet-852	22	20	qspr	qspr	PROPN
admet-852	22	21	)	)	PUNCT
admet-852	22	22	has	have	AUX
admet-852	22	23	been	be	AUX
admet-852	22	24	widely	widely	ADV
admet-852	22	25	used	use	VERB
admet-852	22	26	in	in	ADP
admet-852	22	27	the	the	DET
admet-852	22	28	early	early	ADJ
admet-852	22	29	stage	stage	NOUN
admet-852	22	30	of	of	ADP
admet-852	22	31	the	the	DET
admet-852	22	32	drug	drug	NOUN
admet-852	22	33	discovery	discovery	NOUN
admet-852	22	34	and	and	CCONJ
admet-852	22	35	development	development	NOUN
admet-852	22	36	process	process	NOUN
admet-852	22	37	[	[	X
admet-852	22	38	2	2	NUM
admet-852	22	39	]	]	PUNCT
admet-852	22	40	.	.	PUNCT
admet-852	23	1	several	several	ADJ
admet-852	23	2	qspr	qspr	NOUN
admet-852	23	3	models	model	NOUN
admet-852	23	4	for	for	ADP
admet-852	23	5	predicting	predict	VERB
admet-852	23	6	aqueous	aqueous	ADJ
admet-852	23	7	solubility	solubility	NOUN
admet-852	23	8	have	have	AUX
admet-852	23	9	been	be	AUX
admet-852	23	10	developed	develop	VERB
admet-852	23	11	in	in	ADP
admet-852	23	12	recent	recent	ADJ
admet-852	23	13	decades	decade	NOUN
admet-852	23	14	,	,	PUNCT
admet-852	23	15	but	but	CCONJ
admet-852	23	16	the	the	DET
admet-852	23	17	performance	performance	NOUN
admet-852	23	18	of	of	ADP
admet-852	23	19	some	some	PRON
admet-852	23	20	of	of	ADP
admet-852	23	21	these	these	DET
admet-852	23	22	models	model	NOUN
admet-852	23	23	on	on	ADP
admet-852	23	24	various	various	ADJ
admet-852	23	25	solubility	solubility	NOUN
admet-852	23	26	datasets	dataset	NOUN
admet-852	23	27	has	have	AUX
admet-852	23	28	demonstrated	demonstrate	VERB
admet-852	23	29	the	the	DET
admet-852	23	30	poor	poor	ADJ
admet-852	23	31	reliability	reliability	NOUN
admet-852	23	32	of	of	ADP
admet-852	23	33	the	the	DET
admet-852	23	34	prediction	prediction	NOUN
admet-852	23	35	methods	method	NOUN
admet-852	23	36	[	[	X
admet-852	23	37	2,5,7,8	2,5,7,8	NUM
admet-852	23	38	]	]	PUNCT
admet-852	23	39	.	.	PUNCT
admet-852	24	1	one	one	NUM
admet-852	24	2	of	of	ADP
admet-852	24	3	the	the	DET
admet-852	24	4	main	main	ADJ
admet-852	24	5	reasons	reason	NOUN
admet-852	24	6	for	for	ADP
admet-852	24	7	these	these	DET
admet-852	24	8	results	result	NOUN
admet-852	24	9	is	be	AUX
admet-852	24	10	that	that	SCONJ
admet-852	24	11	published	publish	VERB
admet-852	24	12	methods	method	NOUN
admet-852	24	13	are	be	AUX
admet-852	24	14	derived	derive	VERB
admet-852	24	15	from	from	ADP
admet-852	24	16	different	different	ADJ
admet-852	24	17	data	datum	NOUN
admet-852	24	18	sources	source	NOUN
admet-852	24	19	,	,	PUNCT
admet-852	24	20	for	for	ADP
admet-852	24	21	which	which	PRON
admet-852	24	22	the	the	DET
admet-852	24	23	root	root	NOUN
admet-852	24	24	-	-	PUNCT
admet-852	24	25	mean	mean	ADJ
admet-852	24	26	-	-	PUNCT
admet-852	24	27	square	square	ADJ
admet-852	24	28	errors	error	NOUN
admet-852	24	29	(	(	PUNCT
admet-852	24	30	rmse	rmse	PROPN
admet-852	24	31	)	)	PUNCT
admet-852	24	32	are	be	AUX
admet-852	24	33	around	around	ADV
admet-852	24	34	0.6	0.6	NUM
admet-852	24	35	-	-	SYM
admet-852	24	36	0.7	0.7	NUM
admet-852	24	37	log	log	NOUN
admet-852	24	38	s	s	PART
admet-852	24	39	units	unit	NOUN
admet-852	24	40	[	[	X
admet-852	24	41	9	9	NUM
admet-852	24	42	]	]	PUNCT
admet-852	24	43	.	.	PUNCT
admet-852	25	1	however	however	ADV
admet-852	25	2	,	,	PUNCT
admet-852	25	3	some	some	DET
admet-852	25	4	studies	study	NOUN
admet-852	25	5	suggest	suggest	VERB
admet-852	25	6	that	that	SCONJ
admet-852	25	7	the	the	DET
admet-852	25	8	poor	poor	ADJ
admet-852	25	9	accuracy	accuracy	NOUN
admet-852	25	10	of	of	ADP
admet-852	25	11	solubility	solubility	NOUN
admet-852	25	12	prediction	prediction	NOUN
admet-852	25	13	is	be	AUX
admet-852	25	14	not	not	PART
admet-852	25	15	related	relate	VERB
admet-852	25	16	to	to	ADP
admet-852	25	17	the	the	DET
admet-852	25	18	quality	quality	NOUN
admet-852	25	19	of	of	ADP
admet-852	25	20	the	the	DET
admet-852	25	21	experimental	experimental	ADJ
admet-852	25	22	data	datum	NOUN
admet-852	25	23	and	and	CCONJ
admet-852	25	24	that	that	SCONJ
admet-852	25	25	more	more	ADV
admet-852	25	26	accurate	accurate	ADJ
admet-852	25	27	methodologies	methodology	NOUN
admet-852	25	28	(	(	PUNCT
admet-852	25	29	algorithms	algorithm	NOUN
admet-852	25	30	and/or	and/or	CCONJ
admet-852	25	31	set	set	VERB
admet-852	25	32	of	of	ADP
admet-852	25	33	descriptors	descriptor	NOUN
admet-852	25	34	)	)	PUNCT
admet-852	25	35	are	be	AUX
admet-852	25	36	required	require	VERB
admet-852	25	37	[	[	X
admet-852	25	38	9,10	9,10	NUM
admet-852	25	39	]	]	X
admet-852	25	40	.	.	PUNCT
admet-852	26	1	recently	recently	ADV
admet-852	26	2	,	,	PUNCT
admet-852	26	3	some	some	DET
admet-852	26	4	machine	machine	NOUN
admet-852	26	5	learning	learning	NOUN
admet-852	26	6	(	(	PUNCT
admet-852	26	7	ml	ml	NOUN
admet-852	26	8	)	)	PUNCT
admet-852	26	9	algorithms	algorithm	NOUN
admet-852	26	10	such	such	ADJ
admet-852	26	11	as	as	ADP
admet-852	26	12	random	random	ADJ
admet-852	26	13	forests	forest	NOUN
admet-852	26	14	(	(	PUNCT
admet-852	26	15	rf	rf	NOUN
admet-852	26	16	)	)	PUNCT
admet-852	26	17	,	,	PUNCT
admet-852	26	18	support	support	VERB
admet-852	26	19	vector	vector	NOUN
admet-852	26	20	machines	machine	NOUN
admet-852	26	21	(	(	PUNCT
admet-852	26	22	svm	svm	PROPN
admet-852	26	23	)	)	PUNCT
admet-852	26	24	,	,	PUNCT
admet-852	26	25	k	k	X
admet-852	26	26	-	-	PUNCT
admet-852	26	27	nearest	near	ADJ
admet-852	26	28	neighbors	neighbor	NOUN
admet-852	26	29	(	(	PUNCT
admet-852	26	30	k	k	X
admet-852	26	31	-	-	PUNCT
admet-852	26	32	nn	nn	NOUN
admet-852	26	33	)	)	PUNCT
admet-852	26	34	,	,	PUNCT
admet-852	26	35	and	and	CCONJ
admet-852	26	36	convolutional	convolutional	ADJ
admet-852	26	37	and	and	CCONJ
admet-852	26	38	recurrent	recurrent	ADJ
admet-852	26	39	networks	network	NOUN
admet-852	26	40	have	have	AUX
admet-852	26	41	been	be	AUX
admet-852	26	42	applied	apply	VERB
admet-852	26	43	for	for	ADP
admet-852	26	44	aqueous	aqueous	ADJ
admet-852	26	45	solubility	solubility	NOUN
admet-852	26	46	prediction	prediction	NOUN
admet-852	26	47	,	,	PUNCT
admet-852	26	48	and	and	CCONJ
admet-852	26	49	their	their	PRON
admet-852	26	50	performance	performance	NOUN
admet-852	26	51	matches	match	NOUN
admet-852	26	52	or	or	CCONJ
admet-852	26	53	outperforms	outperform	NOUN
admet-852	26	54	the	the	DET
admet-852	26	55	previous	previous	ADJ
admet-852	26	56	results	result	NOUN
admet-852	26	57	obtained	obtain	VERB
admet-852	26	58	[	[	PRON
admet-852	26	59	11–15	11–15	NUM
admet-852	26	60	]	]	X
admet-852	26	61	.	.	PUNCT
admet-852	27	1	the	the	DET
admet-852	27	2	konstanz	konstanz	PROPN
admet-852	27	3	information	information	NOUN
admet-852	27	4	miner	miner	NOUN
admet-852	27	5	(	(	PUNCT
admet-852	27	6	knime	knime	PROPN
admet-852	27	7	)	)	PUNCT
admet-852	27	8	is	be	AUX
admet-852	27	9	a	a	DET
admet-852	27	10	free	free	ADJ
admet-852	27	11	and	and	CCONJ
admet-852	27	12	public	public	ADJ
admet-852	27	13	software	software	NOUN
admet-852	27	14	tool	tool	NOUN
admet-852	27	15	that	that	PRON
admet-852	27	16	has	have	AUX
admet-852	27	17	become	become	VERB
admet-852	27	18	one	one	NUM
admet-852	27	19	of	of	ADP
admet-852	27	20	the	the	DET
admet-852	27	21	main	main	ADJ
admet-852	27	22	analytical	analytical	ADJ
admet-852	27	23	platforms	platform	NOUN
admet-852	27	24	for	for	ADP
admet-852	27	25	innovation	innovation	NOUN
admet-852	27	26	,	,	PUNCT
admet-852	27	27	discovery	discovery	NOUN
admet-852	27	28	of	of	ADP
admet-852	27	29	the	the	DET
admet-852	27	30	hidden	hidden	ADJ
admet-852	27	31	nature	nature	NOUN
admet-852	27	32	of	of	ADP
admet-852	27	33	data	datum	NOUN
admet-852	27	34	and	and	CCONJ
admet-852	27	35	prediction	prediction	NOUN
admet-852	27	36	of	of	ADP
admet-852	27	37	new	new	ADJ
admet-852	27	38	features	feature	NOUN
admet-852	27	39	[	[	X
admet-852	27	40	16	16	NUM
admet-852	27	41	]	]	PUNCT
admet-852	27	42	.	.	PUNCT
admet-852	28	1	knime	knime	ADJ
admet-852	28	2	,	,	PUNCT
admet-852	28	3	through	through	ADP
admet-852	28	4	the	the	DET
admet-852	28	5	implementation	implementation	NOUN
admet-852	28	6	of	of	ADP
admet-852	28	7	interconnected	interconnected	ADJ
admet-852	28	8	nodes	node	NOUN
admet-852	28	9	,	,	PUNCT
admet-852	28	10	integrates	integrate	VERB
admet-852	28	11	several	several	ADJ
admet-852	28	12	components	component	NOUN
admet-852	28	13	of	of	ADP
admet-852	28	14	machine	machine	NOUN
admet-852	28	15	learning	learning	NOUN
admet-852	28	16	and	and	CCONJ
admet-852	28	17	data	datum	NOUN
admet-852	28	18	mining	mining	NOUN
admet-852	28	19	,	,	PUNCT
admet-852	28	20	which	which	PRON
admet-852	28	21	can	can	AUX
admet-852	28	22	be	be	AUX
admet-852	28	23	easily	easily	ADV
admet-852	28	24	used	use	VERB
admet-852	28	25	in	in	ADP
admet-852	28	26	chemistry	chemistry	NOUN
admet-852	28	27	,	,	PUNCT
admet-852	28	28	biology	biology	NOUN
admet-852	28	29	,	,	PUNCT
admet-852	28	30	drug	drug	NOUN
admet-852	28	31	design	design	NOUN
admet-852	28	32	and	and	CCONJ
admet-852	28	33	recently	recently	ADV
admet-852	28	34	in	in	ADP
admet-852	28	35	the	the	DET
admet-852	28	36	prediction	prediction	NOUN
admet-852	28	37	of	of	ADP
admet-852	28	38	adme	adme	NOUN
admet-852	28	39	properties	property	NOUN
admet-852	28	40	[	[	X
admet-852	28	41	17,18	17,18	X
admet-852	28	42	]	]	PUNCT
admet-852	28	43	.	.	PUNCT
admet-852	29	1	the	the	DET
admet-852	29	2	flexibility	flexibility	NOUN
admet-852	29	3	of	of	ADP
admet-852	29	4	workflows	workflow	NOUN
admet-852	29	5	developed	develop	VERB
admet-852	29	6	in	in	ADP
admet-852	29	7	knime	knime	NOUN
admet-852	29	8	to	to	PART
admet-852	29	9	include	include	VERB
admet-852	29	10	different	different	ADJ
admet-852	29	11	tools	tool	NOUN
admet-852	29	12	allows	allow	VERB
admet-852	29	13	users	user	NOUN
admet-852	29	14	to	to	PART
admet-852	29	15	read	read	VERB
admet-852	29	16	,	,	PUNCT
admet-852	29	17	create	create	VERB
admet-852	29	18	,	,	PUNCT
admet-852	29	19	edit	edit	NOUN
admet-852	29	20	,	,	PUNCT
admet-852	29	21	train	train	NOUN
admet-852	29	22	and	and	CCONJ
admet-852	29	23	test	test	NOUN
admet-852	29	24	ml	ml	NOUN
admet-852	29	25	models	model	NOUN
admet-852	29	26	,	,	PUNCT
admet-852	29	27	greatly	greatly	ADV
admet-852	29	28	facilitating	facilitate	VERB
admet-852	29	29	the	the	DET
admet-852	29	30	automation	automation	NOUN
admet-852	29	31	of	of	ADP
admet-852	29	32	predictions	prediction	NOUN
admet-852	29	33	and	and	CCONJ
admet-852	29	34	application	application	NOUN
admet-852	29	35	by	by	ADP
admet-852	29	36	any	any	DET
admet-852	29	37	user	user	NOUN
admet-852	29	38	.	.	PUNCT
admet-852	30	1	taking	take	VERB
admet-852	30	2	into	into	ADP
admet-852	30	3	consideration	consideration	NOUN
admet-852	30	4	the	the	DET
admet-852	30	5	limited	limited	ADJ
admet-852	30	6	predictive	predictive	ADJ
admet-852	30	7	performance	performance	NOUN
admet-852	30	8	of	of	ADP
admet-852	30	9	many	many	ADJ
admet-852	30	10	of	of	ADP
admet-852	30	11	the	the	DET
admet-852	30	12	published	publish	VERB
admet-852	30	13	solubility	solubility	NOUN
admet-852	30	14	models	model	NOUN
admet-852	30	15	,	,	PUNCT
admet-852	30	16	the	the	DET
admet-852	30	17	main	main	ADJ
admet-852	30	18	goal	goal	NOUN
admet-852	30	19	of	of	ADP
admet-852	30	20	this	this	DET
admet-852	30	21	study	study	NOUN
admet-852	30	22	is	be	AUX
admet-852	30	23	twofold	twofold	ADV
admet-852	30	24	:	:	PUNCT
admet-852	30	25	the	the	DET
admet-852	30	26	development	development	NOUN
admet-852	30	27	of	of	ADP
admet-852	30	28	an	an	DET
admet-852	30	29	innovative	innovative	ADJ
admet-852	30	30	qspr	qspr	NOUN
admet-852	30	31	model	model	NOUN
admet-852	30	32	using	use	VERB
admet-852	30	33	new	new	ADJ
admet-852	30	34	recursive	recursive	ADJ
admet-852	30	35	algorithms	algorithm	NOUN
admet-852	30	36	for	for	ADP
admet-852	30	37	data	datum	NOUN
admet-852	30	38	and	and	CCONJ
admet-852	30	39	variable	variable	ADJ
admet-852	30	40	selection	selection	NOUN
admet-852	30	41	in	in	ADP
admet-852	30	42	machine	machine	NOUN
admet-852	30	43	learning	learn	VERB
admet-852	30	44	approaches	approach	NOUN
admet-852	30	45	,	,	PUNCT
admet-852	30	46	and	and	CCONJ
admet-852	30	47	the	the	DET
admet-852	30	48	implementation	implementation	NOUN
admet-852	30	49	of	of	ADP
admet-852	30	50	an	an	DET
admet-852	30	51	automatic	automatic	ADJ
admet-852	30	52	workflow	workflow	NOUN
admet-852	30	53	for	for	ADP
admet-852	30	54	a	a	DET
admet-852	30	55	better	well	ADJ
admet-852	30	56	prediction	prediction	NOUN
admet-852	30	57	of	of	ADP
admet-852	30	58	aqueous	aqueous	ADJ
admet-852	30	59	solubility	solubility	NOUN
admet-852	30	60	during	during	ADP
admet-852	30	61	the	the	DET
admet-852	30	62	early	early	ADJ
admet-852	30	63	stages	stage	NOUN
admet-852	30	64	of	of	ADP
admet-852	30	65	drug	drug	NOUN
admet-852	30	66	discovery	discovery	NOUN
admet-852	30	67	and	and	CCONJ
admet-852	30	68	development	development	NOUN
admet-852	30	69	.	.	PUNCT
admet-852	31	1	in	in	ADP
admet-852	31	2	order	order	NOUN
admet-852	31	3	to	to	PART
admet-852	31	4	achieve	achieve	VERB
admet-852	31	5	the	the	DET
admet-852	31	6	goal	goal	NOUN
admet-852	31	7	,	,	PUNCT
admet-852	31	8	a	a	DET
admet-852	31	9	large	large	ADJ
admet-852	31	10	database	database	NOUN
admet-852	31	11	of	of	ADP
admet-852	31	12	aqueous	aqueous	ADJ
admet-852	31	13	solubility	solubility	NOUN
admet-852	31	14	and	and	CCONJ
admet-852	31	15	a	a	DET
admet-852	31	16	new	new	ADJ
admet-852	31	17	recursive	recursive	ADJ
admet-852	31	18	machine	machine	NOUN
admet-852	31	19	learning	learn	VERB
admet-852	31	20	algorithm	algorithm	NOUN
admet-852	31	21	for	for	ADP
admet-852	31	22	data	datum	NOUN
admet-852	31	23	cleaning	cleaning	NOUN
admet-852	31	24	and	and	CCONJ
admet-852	31	25	variable	variable	ADJ
admet-852	31	26	selection	selection	NOUN
admet-852	31	27	were	be	AUX
admet-852	31	28	used	use	VERB
admet-852	31	29	.	.	PUNCT
admet-852	32	1	the	the	DET
admet-852	32	2	application	application	NOUN
admet-852	32	3	of	of	ADP
admet-852	32	4	a	a	DET
admet-852	32	5	consensus	consensus	NOUN
admet-852	32	6	regression	regression	NOUN
admet-852	32	7	model	model	NOUN
admet-852	32	8	and	and	CCONJ
admet-852	32	9	a	a	DET
admet-852	32	10	classification	classification	NOUN
admet-852	32	11	model	model	NOUN
admet-852	32	12	,	,	PUNCT
admet-852	32	13	using	use	VERB
admet-852	32	14	a	a	DET
admet-852	32	15	random	random	ADJ
admet-852	32	16	forest	forest	NOUN
admet-852	32	17	approach	approach	NOUN
admet-852	32	18	,	,	PUNCT
admet-852	32	19	showed	show	VERB
admet-852	32	20	good	good	ADJ
admet-852	32	21	predictive	predictive	ADJ
admet-852	32	22	performance	performance	NOUN
admet-852	32	23	in	in	ADP
admet-852	32	24	comparison	comparison	NOUN
admet-852	32	25	to	to	ADP
admet-852	32	26	different	different	ADJ
admet-852	32	27	models	model	NOUN
admet-852	32	28	published	publish	VERB
admet-852	32	29	in	in	ADP
admet-852	32	30	the	the	DET
admet-852	32	31	recent	recent	ADJ
admet-852	32	32	literature	literature	NOUN
admet-852	32	33	.	.	PUNCT
admet-852	33	1	finally	finally	ADV
admet-852	33	2	,	,	PUNCT
admet-852	33	3	a	a	DET
admet-852	33	4	workflow	workflow	NOUN
admet-852	33	5	was	be	AUX
admet-852	33	6	designed	design	VERB
admet-852	33	7	to	to	PART
admet-852	33	8	automate	automate	VERB
admet-852	33	9	the	the	DET
admet-852	33	10	prediction	prediction	NOUN
admet-852	33	11	of	of	ADP
admet-852	33	12	aqueous	aqueous	ADJ
admet-852	33	13	solubility	solubility	NOUN
admet-852	33	14	of	of	ADP
admet-852	33	15	new	new	ADJ
admet-852	33	16	databases	database	NOUN
admet-852	33	17	,	,	PUNCT
admet-852	33	18	starting	start	VERB
admet-852	33	19	from	from	ADP
admet-852	33	20	chemical	chemical	ADJ
admet-852	33	21	structure	structure	NOUN
admet-852	33	22	.	.	PUNCT
admet-852	34	1	methods	method	NOUN
admet-852	34	2	computational	computational	ADJ
admet-852	34	3	tool	tool	NOUN
admet-852	34	4	the	the	DET
admet-852	34	5	open	open	ADJ
admet-852	34	6	source	source	NOUN
admet-852	34	7	software	software	NOUN
admet-852	34	8	knime	knime	ADJ
admet-852	34	9	version	version	NOUN
admet-852	35	1	4.0.2	4.0.2	NUM
admet-852	36	1	[	[	X
admet-852	36	2	19	19	NUM
admet-852	36	3	]	]	X
admet-852	36	4	,	,	PUNCT
admet-852	36	5	its	its	PRON
admet-852	36	6	free	free	ADJ
admet-852	36	7	complementary	complementary	ADJ
admet-852	36	8	extensions	extension	NOUN
admet-852	36	9	"	"	PUNCT
admet-852	36	10	knime	knime	ADJ
admet-852	36	11	base	base	NOUN
admet-852	36	12	chemistry	chemistry	NOUN
admet-852	36	13	types	type	NOUN
admet-852	36	14	"	"	PUNCT
admet-852	36	15	and	and	CCONJ
admet-852	36	16	the	the	DET
admet-852	36	17	"	"	PUNCT
admet-852	36	18	knime	knime	ADJ
admet-852	36	19	chemistry	chemistry	NOUN
admet-852	36	20	add	add	NOUN
admet-852	36	21	-	-	PUNCT
admet-852	36	22	ons	ons	NOUN
admet-852	36	23	"	"	PUNCT
admet-852	36	24	,	,	PUNCT
admet-852	36	25	were	be	AUX
admet-852	36	26	used	use	VERB
admet-852	36	27	in	in	ADP
admet-852	36	28	this	this	DET
admet-852	36	29	study	study	NOUN
admet-852	36	30	[	[	X
admet-852	36	31	20	20	NUM
admet-852	36	32	]	]	PUNCT
admet-852	36	33	.	.	PUNCT
admet-852	37	1	several	several	ADJ
admet-852	37	2	node	node	ADJ
admet-852	37	3	extensions	extension	NOUN
admet-852	37	4	such	such	ADJ
admet-852	37	5	as	as	ADP
admet-852	37	6	"	"	PUNCT
admet-852	37	7	rdkit	rdkit	ADJ
admet-852	37	8	knime	knime	ADJ
admet-852	37	9	integration	integration	NOUN
admet-852	37	10	"	"	PUNCT
admet-852	37	11	and	and	CCONJ
admet-852	37	12	"	"	PUNCT
admet-852	37	13	indigo	indigo	NOUN
admet-852	37	14	knime	knime	NOUN
admet-852	37	15	integration	integration	NOUN
admet-852	37	16	"	"	PUNCT
admet-852	37	17	were	be	AUX
admet-852	37	18	applied	apply	VERB
admet-852	37	19	for	for	ADP
admet-852	37	20	the	the	DET
admet-852	37	21	curation	curation	NOUN
admet-852	37	22	of	of	ADP
admet-852	37	23	the	the	DET
admet-852	37	24	databases	database	NOUN
admet-852	37	25	and	and	CCONJ
admet-852	37	26	the	the	DET
admet-852	37	27	conversion	conversion	NOUN
admet-852	37	28	of	of	ADP
admet-852	37	29	the	the	DET
admet-852	37	30	chemical	chemical	NOUN
admet-852	37	31	structures	structure	NOUN
admet-852	37	32	to	to	ADP
admet-852	37	33	different	different	ADJ
admet-852	37	34	formats	format	NOUN
admet-852	37	35	,	,	PUNCT
admet-852	37	36	respectively	respectively	ADV
admet-852	37	37	[	[	X
admet-852	37	38	21,22	21,22	NOUN
admet-852	37	39	]	]	X
admet-852	37	40	.	.	PUNCT
admet-852	38	1	for	for	ADP
admet-852	38	2	the	the	DET
admet-852	38	3	generation	generation	NOUN
admet-852	38	4	of	of	ADP
admet-852	38	5	molecular	molecular	ADJ
admet-852	38	6	descriptors	descriptor	NOUN
admet-852	38	7	from	from	ADP
admet-852	38	8	structures	structure	NOUN
admet-852	38	9	,	,	PUNCT
admet-852	38	10	the	the	DET
admet-852	38	11	“	"	PUNCT
admet-852	38	12	descriptor	descriptor	NOUN
admet-852	38	13	”	"	PUNCT
admet-852	38	14	node	node	NOUN
admet-852	38	15	from	from	ADP
admet-852	38	16	“	"	PUNCT
admet-852	38	17	alvadesc	alvadesc	PROPN
admet-852	38	18	”	"	PUNCT
admet-852	38	19	extension	extension	NOUN
admet-852	38	20	was	be	AUX
admet-852	38	21	employed	employ	VERB
admet-852	38	22	[	[	X
admet-852	38	23	23	23	NUM
admet-852	38	24	]	]	PUNCT
admet-852	38	25	.	.	PUNCT
admet-852	39	1	alvadesc	alvadesc	PROPN
admet-852	39	2	1.0.16	1.0.16	PROPN
admet-852	39	3	is	be	AUX
admet-852	39	4	available	available	ADJ
admet-852	39	5	with	with	ADP
admet-852	39	6	academic	academic	ADJ
admet-852	39	7	or	or	CCONJ
admet-852	39	8	commercial	commercial	ADJ
admet-852	39	9	licenses	license	NOUN
admet-852	39	10	,	,	PUNCT
admet-852	39	11	which	which	PRON
admet-852	39	12	can	can	AUX
admet-852	39	13	admet	admet	PROPN
admet-852	39	14	&	&	CCONJ
admet-852	39	15	dmpk	dmpk	PROPN
admet-852	39	16	8(3	8(3	NUM
admet-852	39	17	)	)	PUNCT
admet-852	39	18	(	(	PUNCT
admet-852	39	19	2020	2020	NUM
admet-852	39	20	)	)	PUNCT
admet-852	39	21	251	251	NUM
admet-852	39	22	-	-	SYM
admet-852	39	23	273	273	NUM
admet-852	39	24	in	in	ADP
admet-852	39	25	-	-	PUNCT
admet-852	39	26	silico	silico	NOUN
admet-852	39	27	solubility	solubility	NOUN
admet-852	39	28	prediction	prediction	NOUN
admet-852	39	29	with	with	ADP
admet-852	39	30	random	random	ADJ
admet-852	39	31	forest	forest	NOUN
admet-852	39	32	doi	doi	NOUN
admet-852	39	33	:	:	PUNCT
admet-852	39	34	https://dx.doi.org/10.5599/admet.852	https://dx.doi.org/10.5599/admet.852	NOUN
admet-852	39	35	253	253	NUM
admet-852	39	36	be	be	AUX
admet-852	39	37	obtained	obtain	VERB
admet-852	39	38	by	by	ADP
admet-852	39	39	requesting	request	VERB
admet-852	39	40	a	a	DET
admet-852	39	41	quote	quote	INTJ
admet-852	39	42	online	online	ADJ
admet-852	39	43	(	(	PUNCT
admet-852	39	44	registration	registration	NOUN
admet-852	39	45	required	require	VERB
admet-852	39	46	)	)	PUNCT
admet-852	39	47	or	or	CCONJ
admet-852	39	48	by	by	ADP
admet-852	39	49	contacting	contact	VERB
admet-852	39	50	them	they	PRON
admet-852	39	51	directly	directly	ADV
admet-852	39	52	by	by	ADP
admet-852	39	53	email	email	NOUN
admet-852	39	54	(	(	PUNCT
admet-852	39	55	chm@kode-solutions.net	chm@kode-solutions.net	NOUN
admet-852	39	56	)	)	PUNCT
admet-852	39	57	.	.	PUNCT
admet-852	40	1	other	other	ADJ
admet-852	40	2	nodes	node	NOUN
admet-852	40	3	,	,	PUNCT
admet-852	40	4	belonging	belong	VERB
admet-852	40	5	to	to	ADP
admet-852	40	6	knime	knime	ADJ
admet-852	40	7	"	"	PUNCT
admet-852	40	8	analytics	analytic	NOUN
admet-852	40	9	"	"	PUNCT
admet-852	40	10	and	and	CCONJ
admet-852	40	11	"	"	PUNCT
admet-852	40	12	manipulation	manipulation	NOUN
admet-852	40	13	"	"	PUNCT
admet-852	40	14	extensions	extension	NOUN
admet-852	40	15	,	,	PUNCT
admet-852	40	16	were	be	AUX
admet-852	40	17	used	use	VERB
admet-852	40	18	opportunely	opportunely	ADV
admet-852	40	19	for	for	ADP
admet-852	40	20	the	the	DET
admet-852	40	21	transformation	transformation	NOUN
admet-852	40	22	,	,	PUNCT
admet-852	40	23	processing	processing	NOUN
admet-852	40	24	and	and	CCONJ
admet-852	40	25	modeling	modeling	NOUN
admet-852	40	26	of	of	ADP
admet-852	40	27	data	datum	NOUN
admet-852	40	28	,	,	PUNCT
admet-852	40	29	according	accord	VERB
admet-852	40	30	to	to	ADP
admet-852	40	31	the	the	DET
admet-852	40	32	requirements	requirement	NOUN
admet-852	40	33	of	of	ADP
admet-852	40	34	the	the	DET
admet-852	40	35	automated	automate	VERB
admet-852	40	36	workflow	workflow	NOUN
admet-852	40	37	.	.	PUNCT
admet-852	41	1	database	database	NOUN
admet-852	41	2	of	of	ADP
admet-852	41	3	aqueous	aqueous	ADJ
admet-852	41	4	solubility	solubility	NOUN
admet-852	41	5	to	to	PART
admet-852	41	6	develop	develop	VERB
admet-852	41	7	in	in	ADP
admet-852	41	8	-	-	PUNCT
admet-852	41	9	silico	silico	NOUN
admet-852	41	10	solubility	solubility	NOUN
admet-852	41	11	models	model	NOUN
admet-852	41	12	,	,	PUNCT
admet-852	41	13	two	two	NUM
admet-852	41	14	large	large	ADJ
admet-852	41	15	publicly	publicly	ADV
admet-852	41	16	accessible	accessible	ADJ
admet-852	41	17	databases	database	NOUN
admet-852	41	18	with	with	ADP
admet-852	41	19	experimental	experimental	ADJ
admet-852	41	20	values	value	NOUN
admet-852	41	21	of	of	ADP
admet-852	41	22	thermodynamic	thermodynamic	ADJ
admet-852	41	23	aqueous	aqueous	ADJ
admet-852	41	24	solubilities	solubility	NOUN
admet-852	41	25	(	(	PUNCT
admet-852	41	26	log	log	NOUN
admet-852	41	27	s	s	PROPN
admet-852	41	28	,	,	PUNCT
admet-852	41	29	s	s	X
admet-852	41	30	in	in	ADP
admet-852	41	31	units	unit	NOUN
admet-852	41	32	of	of	ADP
admet-852	41	33	mol	mol	PROPN
admet-852	41	34	/	/	SYM
admet-852	41	35	l	l	NOUN
admet-852	41	36	)	)	PUNCT
admet-852	41	37	were	be	AUX
admet-852	41	38	selected	select	VERB
admet-852	41	39	.	.	PUNCT
admet-852	42	1	the	the	DET
admet-852	42	2	first	first	ADJ
admet-852	42	3	database	database	NOUN
admet-852	42	4	(	(	PUNCT
admet-852	42	5	aqsoldb	aqsoldb	ADJ
admet-852	42	6	)	)	PUNCT
admet-852	42	7	was	be	AUX
admet-852	42	8	generated	generate	VERB
admet-852	42	9	by	by	ADP
admet-852	42	10	sorkun	sorkun	PROPN
admet-852	42	11	et	et	PROPN
admet-852	42	12	al	al	PROPN
admet-852	42	13	.	.	PROPN
admet-852	42	14	from	from	ADP
admet-852	42	15	nine	nine	NUM
admet-852	42	16	publicly	publicly	ADV
admet-852	42	17	available	available	ADJ
admet-852	42	18	datasets	dataset	NOUN
admet-852	42	19	and	and	CCONJ
admet-852	42	20	included	include	VERB
admet-852	42	21	9982	9982	NUM
admet-852	42	22	liquids	liquid	NOUN
admet-852	42	23	and	and	CCONJ
admet-852	42	24	crystalline	crystalline	ADJ
admet-852	42	25	solid	solid	ADJ
admet-852	42	26	compounds	compound	NOUN
admet-852	42	27	,	,	PUNCT
admet-852	42	28	filtered	filter	VERB
admet-852	42	29	by	by	ADP
admet-852	42	30	temperature	temperature	NOUN
admet-852	42	31	for	for	ADP
admet-852	42	32	a	a	DET
admet-852	42	33	range	range	NOUN
admet-852	42	34	of	of	ADP
admet-852	42	35	25	25	NUM
admet-852	42	36	±	±	NUM
admet-852	42	37	5	5	NUM
admet-852	42	38	°	°	ADP
admet-852	42	39	c	c	NOUN
admet-852	42	40	[	[	X
admet-852	42	41	24	24	NUM
admet-852	42	42	]	]	PUNCT
admet-852	42	43	.	.	PUNCT
admet-852	43	1	the	the	DET
admet-852	43	2	total	total	ADJ
admet-852	43	3	solubility	solubility	NOUN
admet-852	43	4	range	range	NOUN
admet-852	43	5	of	of	ADP
admet-852	43	6	this	this	DET
admet-852	43	7	database	database	NOUN
admet-852	43	8	is	be	AUX
admet-852	43	9	more	more	ADJ
admet-852	43	10	than	than	ADP
admet-852	43	11	eleven	eleven	NUM
admet-852	43	12	orders	order	NOUN
admet-852	43	13	of	of	ADP
admet-852	43	14	magnitude	magnitude	NOUN
admet-852	43	15	(	(	PUNCT
admet-852	43	16	-9.7	-9.7	ADP
admet-852	43	17	to	to	PART
admet-852	43	18	+	+	NOUN
admet-852	43	19	2.1	2.1	NUM
admet-852	43	20	)	)	PUNCT
admet-852	43	21	.	.	PUNCT
admet-852	44	1	aqsoldb	aqsoldb	PROPN
admet-852	44	2	is	be	AUX
admet-852	44	3	openly	openly	ADV
admet-852	44	4	accessible	accessible	ADJ
admet-852	44	5	at	at	ADP
admet-852	44	6	the	the	DET
admet-852	44	7	harvard	harvard	PROPN
admet-852	44	8	dataverse	dataverse	PROPN
admet-852	44	9	repository	repository	PROPN
admet-852	44	10	(	(	PUNCT
admet-852	44	11	https://doi.org/10.7910/dvn/ovhaw8	https://doi.org/10.7910/dvn/ovhaw8	NOUN
admet-852	44	12	)	)	PUNCT
admet-852	44	13	.	.	PUNCT
admet-852	45	1	the	the	DET
admet-852	45	2	second	second	ADJ
admet-852	45	3	database	database	NOUN
admet-852	45	4	was	be	AUX
admet-852	45	5	published	publish	VERB
admet-852	45	6	by	by	ADP
admet-852	45	7	cui	cui	PROPN
admet-852	45	8	et	et	PROPN
admet-852	45	9	al	al	PROPN
admet-852	45	10	.	.	PROPN
admet-852	45	11	and	and	CCONJ
admet-852	45	12	consists	consist	VERB
admet-852	45	13	of	of	ADP
admet-852	45	14	9943	9943	NUM
admet-852	45	15	molecules	molecule	NOUN
admet-852	45	16	with	with	ADP
admet-852	45	17	experimental	experimental	ADJ
admet-852	45	18	solubility	solubility	NOUN
admet-852	45	19	values	value	NOUN
admet-852	45	20	measured	measure	VERB
admet-852	45	21	at	at	ADP
admet-852	45	22	room	room	NOUN
admet-852	45	23	temperature	temperature	NOUN
admet-852	46	1	[	[	X
admet-852	46	2	12	12	NUM
admet-852	46	3	]	]	PUNCT
admet-852	46	4	,	,	PUNCT
admet-852	46	5	and	and	CCONJ
admet-852	46	6	its	its	PRON
admet-852	46	7	solubility	solubility	NOUN
admet-852	46	8	range	range	NOUN
admet-852	46	9	was	be	AUX
admet-852	46	10	more	more	ADJ
admet-852	46	11	than	than	ADP
admet-852	46	12	nineteen	nineteen	NUM
admet-852	46	13	orders	order	NOUN
admet-852	46	14	of	of	ADP
admet-852	46	15	magnitude	magnitude	NOUN
admet-852	46	16	(	(	PUNCT
admet-852	46	17	-18.2	-18.2	NOUN
admet-852	46	18	to	to	ADP
admet-852	46	19	+1.7	+1.7	PROPN
admet-852	46	20	,	,	PUNCT
admet-852	46	21	log	log	NOUN
admet-852	46	22	units	unit	NOUN
admet-852	46	23	)	)	PUNCT
admet-852	46	24	.	.	PUNCT
admet-852	47	1	data	datum	NOUN
admet-852	47	2	curation	curation	NOUN
admet-852	47	3	in	in	ADP
admet-852	47	4	order	order	NOUN
admet-852	47	5	to	to	PART
admet-852	47	6	create	create	VERB
admet-852	47	7	a	a	DET
admet-852	47	8	single	single	ADJ
admet-852	47	9	database	database	NOUN
admet-852	47	10	containing	contain	VERB
admet-852	47	11	only	only	ADV
admet-852	47	12	unique	unique	ADJ
admet-852	47	13	molecules	molecule	NOUN
admet-852	47	14	matched	match	VERB
admet-852	47	15	to	to	ADP
admet-852	47	16	the	the	DET
admet-852	47	17	most	most	ADV
admet-852	47	18	reliable	reliable	ADJ
admet-852	47	19	aqueous	aqueous	ADJ
admet-852	47	20	solubility	solubility	NOUN
admet-852	47	21	value	value	NOUN
admet-852	47	22	,	,	PUNCT
admet-852	47	23	a	a	DET
admet-852	47	24	general	general	ADJ
admet-852	47	25	protocol	protocol	NOUN
admet-852	47	26	for	for	ADP
admet-852	47	27	the	the	DET
admet-852	47	28	curation	curation	NOUN
admet-852	47	29	of	of	ADP
admet-852	47	30	the	the	DET
admet-852	47	31	database	database	NOUN
admet-852	47	32	was	be	AUX
admet-852	47	33	developed	develop	VERB
admet-852	47	34	.	.	PUNCT
admet-852	48	1	the	the	DET
admet-852	48	2	curation	curation	NOUN
admet-852	48	3	protocol	protocol	NOUN
admet-852	48	4	was	be	AUX
admet-852	48	5	divided	divide	VERB
admet-852	48	6	into	into	ADP
admet-852	48	7	three	three	NUM
admet-852	48	8	parts	part	NOUN
admet-852	48	9	:	:	PUNCT
admet-852	48	10	cleaning	cleaning	NOUN
admet-852	48	11	of	of	ADP
admet-852	48	12	chemical	chemical	NOUN
admet-852	48	13	structures	structure	NOUN
admet-852	48	14	,	,	PUNCT
admet-852	48	15	standardization	standardization	NOUN
admet-852	48	16	of	of	ADP
admet-852	48	17	the	the	DET
admet-852	48	18	molecular	molecular	ADJ
admet-852	48	19	representation	representation	NOUN
admet-852	48	20	and	and	CCONJ
admet-852	48	21	treatment	treatment	NOUN
admet-852	48	22	of	of	ADP
admet-852	48	23	duplicates	duplicate	NOUN
admet-852	48	24	(	(	PUNCT
admet-852	48	25	see	see	VERB
admet-852	48	26	figure	figure	NOUN
admet-852	48	27	1	1	NUM
admet-852	48	28	)	)	PUNCT
admet-852	48	29	.	.	PUNCT
admet-852	49	1	the	the	DET
admet-852	49	2	cleaning	cleaning	NOUN
admet-852	49	3	of	of	ADP
admet-852	49	4	the	the	DET
admet-852	49	5	molecular	molecular	ADJ
admet-852	49	6	structures	structure	NOUN
admet-852	49	7	followed	follow	VERB
admet-852	49	8	the	the	DET
admet-852	49	9	procedure	procedure	NOUN
admet-852	49	10	described	describe	VERB
admet-852	49	11	by	by	ADP
admet-852	49	12	fourches	fourche	NOUN
admet-852	49	13	et	et	PROPN
admet-852	49	14	al	al	PROPN
admet-852	49	15	.	.	PUNCT
admet-852	50	1	[	[	X
admet-852	50	2	25	25	NUM
admet-852	50	3	]	]	PUNCT
admet-852	50	4	.	.	PUNCT
admet-852	51	1	to	to	PART
admet-852	51	2	apply	apply	VERB
admet-852	51	3	this	this	DET
admet-852	51	4	approach	approach	NOUN
admet-852	51	5	,	,	PUNCT
admet-852	51	6	a	a	DET
admet-852	51	7	sequence	sequence	NOUN
admet-852	51	8	of	of	ADP
admet-852	51	9	nodes	node	NOUN
admet-852	51	10	was	be	AUX
admet-852	51	11	created	create	VERB
admet-852	51	12	in	in	ADP
admet-852	51	13	knime	knime	NOUN
admet-852	51	14	.	.	PUNCT
admet-852	52	1	first	first	ADV
admet-852	52	2	,	,	PUNCT
admet-852	52	3	the	the	DET
admet-852	52	4	valence	valence	NOUN
admet-852	52	5	of	of	ADP
admet-852	52	6	the	the	DET
admet-852	52	7	atoms	atom	NOUN
admet-852	52	8	was	be	AUX
admet-852	52	9	checked	check	VERB
admet-852	52	10	to	to	PART
admet-852	52	11	filter	filter	VERB
admet-852	52	12	out	out	ADP
admet-852	52	13	structures	structure	NOUN
admet-852	52	14	with	with	ADP
admet-852	52	15	unusual	unusual	ADJ
admet-852	52	16	values	value	NOUN
admet-852	52	17	.	.	PUNCT
admet-852	53	1	subsequently	subsequently	ADV
admet-852	53	2	,	,	PUNCT
admet-852	53	3	different	different	ADJ
admet-852	53	4	filters	filter	NOUN
admet-852	53	5	were	be	AUX
admet-852	53	6	applied	apply	VERB
admet-852	53	7	to	to	PART
admet-852	53	8	maintain	maintain	VERB
admet-852	53	9	organic	organic	ADJ
admet-852	53	10	molecules	molecule	NOUN
admet-852	53	11	,	,	PUNCT
admet-852	53	12	keep	keep	VERB
admet-852	53	13	molecules	molecule	NOUN
admet-852	53	14	containing	contain	VERB
admet-852	53	15	only	only	ADV
admet-852	53	16	the	the	DET
admet-852	53	17	following	follow	VERB
admet-852	53	18	elements	element	NOUN
admet-852	53	19	(	(	PUNCT
admet-852	53	20	c	c	NOUN
admet-852	53	21	,	,	PUNCT
admet-852	53	22	n	n	CCONJ
admet-852	53	23	,	,	PUNCT
admet-852	53	24	o	o	NOUN
admet-852	53	25	,	,	PUNCT
admet-852	53	26	h	h	NOUN
admet-852	53	27	,	,	PUNCT
admet-852	53	28	f	f	NOUN
admet-852	53	29	,	,	PUNCT
admet-852	53	30	cl	cl	NOUN
admet-852	53	31	,	,	PUNCT
admet-852	53	32	br	br	PROPN
admet-852	53	33	,	,	PUNCT
admet-852	53	34	i	i	PRON
admet-852	53	35	,	,	PUNCT
admet-852	53	36	p	p	PROPN
admet-852	53	37	and	and	CCONJ
admet-852	53	38	s	s	NOUN
admet-852	53	39	)	)	PUNCT
admet-852	53	40	,	,	PUNCT
admet-852	53	41	remove	remove	VERB
admet-852	53	42	salts	salt	NOUN
admet-852	53	43	and	and	CCONJ
admet-852	53	44	unconnected	unconnected	ADJ
admet-852	53	45	molecules	molecule	NOUN
admet-852	53	46	and	and	CCONJ
admet-852	53	47	filter	filter	VERB
admet-852	53	48	out	out	ADP
admet-852	53	49	molecules	molecule	NOUN
admet-852	53	50	out	out	ADP
admet-852	53	51	of	of	ADP
admet-852	53	52	weight	weight	NOUN
admet-852	53	53	bounds	bound	NOUN
admet-852	53	54	(	(	PUNCT
admet-852	53	55	between	between	ADP
admet-852	53	56	50	50	NUM
admet-852	53	57	and	and	CCONJ
admet-852	53	58	1250	1250	NUM
admet-852	53	59	g	g	PROPN
admet-852	53	60	/	/	SYM
admet-852	53	61	mol	mol	NOUN
admet-852	53	62	)	)	PUNCT
admet-852	53	63	.	.	PUNCT
admet-852	54	1	eventually	eventually	ADV
admet-852	54	2	the	the	DET
admet-852	54	3	molecular	molecular	ADJ
admet-852	54	4	representations	representation	NOUN
admet-852	54	5	were	be	AUX
admet-852	54	6	normalized	normalize	VERB
admet-852	54	7	and	and	CCONJ
admet-852	54	8	standardized	standardize	VERB
admet-852	54	9	.	.	PUNCT
admet-852	55	1	for	for	ADP
admet-852	55	2	the	the	DET
admet-852	55	3	treatment	treatment	NOUN
admet-852	55	4	of	of	ADP
admet-852	55	5	duplicate	duplicate	ADJ
admet-852	55	6	structures	structure	NOUN
admet-852	55	7	,	,	PUNCT
admet-852	55	8	the	the	DET
admet-852	55	9	first	first	ADJ
admet-852	55	10	step	step	NOUN
admet-852	55	11	was	be	AUX
admet-852	55	12	the	the	DET
admet-852	55	13	generation	generation	NOUN
admet-852	55	14	of	of	ADP
admet-852	55	15	their	their	PRON
admet-852	55	16	inchi	inchi	NOUN
admet-852	55	17	(	(	PUNCT
admet-852	55	18	international	international	ADJ
admet-852	55	19	chemical	chemical	NOUN
admet-852	55	20	identifier	identifier	NOUN
admet-852	55	21	)	)	PUNCT
admet-852	55	22	code	code	NOUN
admet-852	56	1	[	[	X
admet-852	56	2	26	26	NUM
admet-852	56	3	]	]	PUNCT
admet-852	56	4	.	.	PUNCT
admet-852	57	1	the	the	DET
admet-852	57	2	duplicated	duplicate	VERB
admet-852	57	3	molecules	molecule	NOUN
admet-852	57	4	in	in	ADP
admet-852	57	5	both	both	DET
admet-852	57	6	databases	database	NOUN
admet-852	57	7	were	be	AUX
admet-852	57	8	identified	identify	VERB
admet-852	57	9	and	and	CCONJ
admet-852	57	10	solubility	solubility	NOUN
admet-852	57	11	values	value	NOUN
admet-852	57	12	were	be	AUX
admet-852	57	13	collected	collect	VERB
admet-852	57	14	.	.	PUNCT
admet-852	58	1	the	the	DET
admet-852	58	2	standard	standard	ADJ
admet-852	58	3	deviation	deviation	NOUN
admet-852	58	4	values	value	NOUN
admet-852	58	5	for	for	ADP
admet-852	58	6	the	the	DET
admet-852	58	7	solubility	solubility	NOUN
admet-852	58	8	measurements	measurement	NOUN
admet-852	58	9	(	(	PUNCT
admet-852	58	10	std	std	NOUN
admet-852	58	11	)	)	PUNCT
admet-852	58	12	were	be	AUX
admet-852	58	13	calculated	calculate	VERB
admet-852	58	14	and	and	CCONJ
admet-852	58	15	compared	compare	VERB
admet-852	58	16	with	with	ADP
admet-852	58	17	the	the	DET
admet-852	58	18	previous	previous	ADJ
admet-852	58	19	std	std	NOUN
admet-852	58	20	values	value	NOUN
admet-852	58	21	recorded	record	VERB
admet-852	58	22	in	in	ADP
admet-852	58	23	both	both	DET
admet-852	58	24	databases	database	NOUN
admet-852	58	25	.	.	PUNCT
admet-852	59	1	to	to	PART
admet-852	59	2	consider	consider	VERB
admet-852	59	3	the	the	DET
admet-852	59	4	variability	variability	NOUN
admet-852	59	5	in	in	ADP
admet-852	59	6	solubility	solubility	NOUN
admet-852	59	7	measurement	measurement	NOUN
admet-852	59	8	,	,	PUNCT
admet-852	59	9	the	the	DET
admet-852	59	10	final	final	ADJ
admet-852	59	11	reported	report	VERB
admet-852	59	12	value	value	NOUN
admet-852	59	13	was	be	AUX
admet-852	59	14	the	the	DET
admet-852	59	15	highest	high	ADJ
admet-852	59	16	std	std	NOUN
admet-852	59	17	.	.	PUNCT
admet-852	60	1	finally	finally	ADV
admet-852	60	2	,	,	PUNCT
admet-852	60	3	these	these	DET
admet-852	60	4	structures	structure	NOUN
admet-852	60	5	were	be	AUX
admet-852	60	6	concatenated	concatenate	VERB
admet-852	60	7	with	with	ADP
admet-852	60	8	the	the	DET
admet-852	60	9	unique	unique	ADJ
admet-852	60	10	molecules	molecule	NOUN
admet-852	60	11	from	from	ADP
admet-852	60	12	both	both	DET
admet-852	60	13	databases	database	NOUN
admet-852	60	14	and	and	CCONJ
admet-852	60	15	care	care	NOUN
admet-852	60	16	was	be	AUX
admet-852	60	17	taken	take	VERB
admet-852	60	18	to	to	PART
admet-852	60	19	exclude	exclude	VERB
admet-852	60	20	from	from	ADP
admet-852	60	21	this	this	DET
admet-852	60	22	set	set	NOUN
admet-852	60	23	of	of	ADP
admet-852	60	24	molecules	molecule	NOUN
admet-852	60	25	those	those	PRON
admet-852	60	26	belonging	belong	VERB
admet-852	60	27	to	to	ADP
admet-852	60	28	the	the	DET
admet-852	60	29	external	external	ADJ
admet-852	60	30	test	test	NOUN
admet-852	60	31	sets	set	NOUN
admet-852	60	32	.	.	PUNCT
admet-852	61	1	descriptor	descriptor	NOUN
admet-852	61	2	calculation	calculation	NOUN
admet-852	61	3	molecular	molecular	ADJ
admet-852	61	4	descriptors	descriptor	NOUN
admet-852	61	5	were	be	AUX
admet-852	61	6	calculated	calculate	VERB
admet-852	61	7	for	for	ADP
admet-852	61	8	all	all	DET
admet-852	61	9	molecules	molecule	NOUN
admet-852	61	10	using	use	VERB
admet-852	61	11	two	two	NUM
admet-852	61	12	knime	knime	ADJ
admet-852	61	13	extensions	extension	NOUN
admet-852	61	14	:	:	PUNCT
admet-852	61	15	the	the	DET
admet-852	61	16	“	"	PUNCT
admet-852	61	17	descriptor	descriptor	NOUN
admet-852	61	18	”	"	PUNCT
admet-852	61	19	node	node	NOUN
admet-852	61	20	contained	contain	VERB
admet-852	61	21	in	in	ADP
admet-852	61	22	the	the	DET
admet-852	61	23	“	"	PUNCT
admet-852	61	24	alvadesc	alvadesc	NOUN
admet-852	61	25	”	"	PUNCT
admet-852	61	26	extension	extension	NOUN
admet-852	61	27	provided	provide	VERB
admet-852	61	28	by	by	ADP
admet-852	61	29	alvascience	alvascience	NOUN
admet-852	61	30	srl	srl	PROPN
admet-852	61	31	.	.	PUNCT
admet-852	62	1	[	[	X
admet-852	62	2	23	23	NUM
admet-852	62	3	]	]	PUNCT
admet-852	62	4	and	and	CCONJ
admet-852	62	5	the	the	DET
admet-852	62	6	“	"	PUNCT
admet-852	62	7	rdkit	rdkit	ADJ
admet-852	62	8	descriptor	descriptor	NOUN
admet-852	62	9	calculation	calculation	NOUN
admet-852	62	10	”	"	PUNCT
admet-852	62	11	node	node	NOUN
admet-852	62	12	contained	contain	VERB
admet-852	62	13	in	in	ADP
admet-852	62	14	the	the	DET
admet-852	62	15	rdkit	rdkit	ADJ
admet-852	62	16	extension	extension	NOUN
admet-852	62	17	[	[	X
admet-852	62	18	27	27	NUM
admet-852	62	19	]	]	PUNCT
admet-852	62	20	.	.	PUNCT
admet-852	63	1	in	in	ADP
admet-852	63	2	the	the	DET
admet-852	63	3	first	first	ADJ
admet-852	63	4	case	case	NOUN
admet-852	63	5	,	,	PUNCT
admet-852	63	6	more	more	ADJ
admet-852	63	7	than	than	ADP
admet-852	63	8	1400	1400	NUM
admet-852	63	9	physicochemical	physicochemical	ADJ
admet-852	63	10	descriptors	descriptor	NOUN
admet-852	63	11	(	(	PUNCT
admet-852	63	12	0d-2d	0d-2d	NOUN
admet-852	63	13	)	)	PUNCT
admet-852	63	14	and	and	CCONJ
admet-852	63	15	molecular	molecular	ADJ
admet-852	63	16	properties	property	NOUN
admet-852	63	17	were	be	AUX
admet-852	63	18	calculated	calculate	VERB
admet-852	63	19	directly	directly	ADV
admet-852	63	20	from	from	ADP
admet-852	63	21	molecular	molecular	ADJ
admet-852	63	22	structure	structure	NOUN
admet-852	63	23	.	.	PUNCT
admet-852	64	1	the	the	DET
admet-852	64	2	following	follow	VERB
admet-852	64	3	families	family	NOUN
admet-852	64	4	of	of	ADP
admet-852	64	5	descriptors	descriptor	NOUN
admet-852	64	6	were	be	AUX
admet-852	64	7	considered	consider	VERB
admet-852	64	8	for	for	ADP
admet-852	64	9	modeling	model	VERB
admet-852	64	10	log	log	NOUN
admet-852	64	11	s	s	PART
admet-852	64	12	:	:	PUNCT
admet-852	64	13	constitutional	constitutional	ADJ
admet-852	64	14	indices	index	NOUN
admet-852	64	15	,	,	PUNCT
admet-852	64	16	ring	ring	NOUN
admet-852	64	17	descriptors	descriptor	NOUN
admet-852	64	18	,	,	PUNCT
admet-852	64	19	topological	topological	ADJ
admet-852	64	20	indices	index	NOUN
admet-852	64	21	,	,	PUNCT
admet-852	64	22	walk	walk	NOUN
admet-852	64	23	and	and	CCONJ
admet-852	64	24	path	path	NOUN
admet-852	64	25	counts	count	NOUN
admet-852	64	26	,	,	PUNCT
admet-852	64	27	connectivity	connectivity	NOUN
admet-852	64	28	indices	index	NOUN
admet-852	64	29	,	,	PUNCT
admet-852	64	30	information	information	NOUN
admet-852	64	31	indices	index	NOUN
admet-852	64	32	,	,	PUNCT
admet-852	64	33	2d	2d	NUM
admet-852	64	34	matrix	matrix	NOUN
admet-852	64	35	-	-	PUNCT
admet-852	64	36	based	base	VERB
admet-852	64	37	descriptors	descriptor	NOUN
admet-852	64	38	,	,	PUNCT
admet-852	64	39	2d	2d	NOUN
admet-852	64	40	autocorrelations	autocorrelation	NOUN
admet-852	64	41	,	,	PUNCT
admet-852	64	42	burden	burden	NOUN
admet-852	64	43	eigenvalues	eigenvalue	NOUN
admet-852	64	44	,	,	PUNCT
admet-852	64	45	p_vsa	p_vsa	NOUN
admet-852	64	46	-	-	PUNCT
admet-852	64	47	like	like	ADJ
admet-852	64	48	descriptors	descriptor	NOUN
admet-852	64	49	,	,	PUNCT
admet-852	64	50	eta	eta	PROPN
admet-852	64	51	indices	index	NOUN
admet-852	64	52	,	,	PUNCT
admet-852	64	53	functional	functional	ADJ
admet-852	64	54	group	group	NOUN
admet-852	64	55	counts	count	NOUN
admet-852	64	56	,	,	PUNCT
admet-852	64	57	charge	charge	NOUN
admet-852	64	58	descriptors	descriptor	NOUN
admet-852	64	59	and	and	CCONJ
admet-852	64	60	molecular	molecular	ADJ
admet-852	64	61	properties	property	NOUN
admet-852	64	62	.	.	PUNCT
admet-852	65	1	another	another	DET
admet-852	65	2	45	45	NUM
admet-852	65	3	molecular	molecular	ADJ
admet-852	65	4	descriptors	descriptor	NOUN
admet-852	65	5	such	such	ADJ
admet-852	65	6	as	as	ADP
admet-852	65	7	https://dx.doi.org/10.5599/admet.852	https://dx.doi.org/10.5599/admet.852	PROPN
admet-852	65	8	mailto:chm@kode-solutions.net	mailto:chm@kode-solutions.net	PROPN
admet-852	65	9	https://doi.org/10.7910/dvn/ovhaw8	https://doi.org/10.7910/dvn/ovhaw8	VERB
admet-852	65	10	miguel	miguel	PROPN
admet-852	65	11	ángel	ángel	PROPN
admet-852	65	12	cabrera	cabrera	PROPN
admet-852	65	13	-	-	PUNCT
admet-852	65	14	pérez	pérez	NOUN
admet-852	66	1	et	et	PROPN
admet-852	66	2	al	al	PROPN
admet-852	66	3	.	.	PROPN
admet-852	66	4	admet	admet	PROPN
admet-852	66	5	&	&	CCONJ
admet-852	66	6	dmpk	dmpk	PROPN
admet-852	66	7	8(3	8(3	NUM
admet-852	66	8	)	)	PUNCT
admet-852	66	9	(	(	PUNCT
admet-852	66	10	2020	2020	NUM
admet-852	66	11	)	)	PUNCT
admet-852	66	12	251	251	NUM
admet-852	66	13	-	-	SYM
admet-852	66	14	273	273	NUM
admet-852	66	15	254	254	NUM
admet-852	66	16	physicochemical	physicochemical	ADJ
admet-852	66	17	properties	property	NOUN
admet-852	66	18	,	,	PUNCT
admet-852	66	19	moe	moe	NOUN
admet-852	66	20	-	-	PUNCT
admet-852	66	21	type	type	NOUN
admet-852	66	22	and	and	CCONJ
admet-852	66	23	kappa	kappa	ADJ
admet-852	66	24	descriptors	descriptor	NOUN
admet-852	66	25	,	,	PUNCT
admet-852	66	26	etc	etc	X
admet-852	66	27	.	.	X
admet-852	66	28	were	be	AUX
admet-852	66	29	determined	determine	VERB
admet-852	66	30	with	with	ADP
admet-852	66	31	“	"	PUNCT
admet-852	66	32	rdkit	rdkit	ADJ
admet-852	66	33	descriptor	descriptor	NOUN
admet-852	66	34	calculation	calculation	NOUN
admet-852	66	35	”	"	PUNCT
admet-852	66	36	.	.	PUNCT
admet-852	67	1	figure	figure	NOUN
admet-852	67	2	1	1	NUM
admet-852	67	3	.	.	PUNCT
admet-852	67	4	protocol	protocol	NOUN
admet-852	67	5	for	for	ADP
admet-852	67	6	data	datum	NOUN
admet-852	67	7	curation	curation	NOUN
admet-852	67	8	.	.	PUNCT
admet-852	68	1	admet	admet	PROPN
admet-852	68	2	&	&	CCONJ
admet-852	68	3	dmpk	dmpk	PROPN
admet-852	68	4	8(3	8(3	NUM
admet-852	68	5	)	)	PUNCT
admet-852	68	6	(	(	PUNCT
admet-852	68	7	2020	2020	NUM
admet-852	68	8	)	)	PUNCT
admet-852	68	9	251	251	NUM
admet-852	68	10	-	-	SYM
admet-852	68	11	273	273	NUM
admet-852	68	12	in	in	ADP
admet-852	68	13	-	-	PUNCT
admet-852	68	14	silico	silico	NOUN
admet-852	68	15	solubility	solubility	NOUN
admet-852	68	16	prediction	prediction	NOUN
admet-852	68	17	with	with	ADP
admet-852	68	18	random	random	ADJ
admet-852	68	19	forest	forest	NOUN
admet-852	68	20	doi	doi	NOUN
admet-852	68	21	:	:	PUNCT
admet-852	68	22	https://dx.doi.org/10.5599/admet.852	https://dx.doi.org/10.5599/admet.852	NOUN
admet-852	68	23	255	255	NUM
admet-852	68	24	variable	variable	ADJ
admet-852	68	25	and	and	CCONJ
admet-852	68	26	data	datum	NOUN
admet-852	68	27	selection	selection	NOUN
admet-852	68	28	recursive	recursive	ADJ
admet-852	68	29	variable	variable	ADJ
admet-852	68	30	selection	selection	NOUN
admet-852	68	31	to	to	PART
admet-852	68	32	determine	determine	VERB
admet-852	68	33	the	the	DET
admet-852	68	34	most	most	ADV
admet-852	68	35	relevant	relevant	ADJ
admet-852	68	36	variables	variable	NOUN
admet-852	68	37	(	(	PUNCT
admet-852	68	38	descriptors	descriptor	NOUN
admet-852	68	39	)	)	PUNCT
admet-852	68	40	for	for	ADP
admet-852	68	41	the	the	DET
admet-852	68	42	prediction	prediction	NOUN
admet-852	68	43	of	of	ADP
admet-852	68	44	aqueous	aqueous	ADJ
admet-852	68	45	solubility	solubility	NOUN
admet-852	68	46	,	,	PUNCT
admet-852	68	47	we	we	PRON
admet-852	68	48	developed	develop	VERB
admet-852	68	49	a	a	DET
admet-852	68	50	selection	selection	NOUN
admet-852	68	51	of	of	ADP
admet-852	68	52	variables	variable	NOUN
admet-852	68	53	by	by	ADP
admet-852	68	54	permutation	permutation	NOUN
admet-852	68	55	using	use	VERB
admet-852	68	56	the	the	DET
admet-852	68	57	random	random	ADJ
admet-852	68	58	forest	forest	NOUN
admet-852	68	59	algorithm	algorithm	NOUN
admet-852	68	60	(	(	PUNCT
admet-852	68	61	rf	rf	NOUN
admet-852	68	62	)	)	PUNCT
admet-852	68	63	,	,	PUNCT
admet-852	68	64	combined	combine	VERB
admet-852	68	65	with	with	ADP
admet-852	68	66	a	a	DET
admet-852	68	67	recursive	recursive	ADJ
admet-852	68	68	selection	selection	NOUN
admet-852	68	69	of	of	ADP
admet-852	68	70	most	most	ADV
admet-852	68	71	correlated	correlate	VERB
admet-852	68	72	variables	variable	NOUN
admet-852	68	73	(	(	PUNCT
admet-852	68	74	see	see	VERB
admet-852	68	75	figure	figure	NOUN
admet-852	68	76	2	2	NUM
admet-852	68	77	)	)	PUNCT
admet-852	68	78	.	.	PUNCT
admet-852	69	1	numerical	numerical	ADJ
admet-852	69	2	values	value	NOUN
admet-852	69	3	of	of	ADP
admet-852	69	4	every	every	DET
admet-852	69	5	molecular	molecular	ADJ
admet-852	69	6	descriptor	descriptor	NOUN
admet-852	69	7	were	be	AUX
admet-852	69	8	shuffled	shuffle	VERB
admet-852	69	9	and	and	CCONJ
admet-852	69	10	the	the	DET
admet-852	69	11	rf	rf	NOUN
admet-852	69	12	model	model	NOUN
admet-852	69	13	was	be	AUX
admet-852	69	14	trained	train	VERB
admet-852	69	15	with	with	ADP
admet-852	69	16	non	non	ADJ
admet-852	69	17	-	-	ADJ
admet-852	69	18	shuffled	shuffled	ADJ
admet-852	69	19	and	and	CCONJ
admet-852	69	20	shuffled	shuffle	VERB
admet-852	69	21	counterpart	counterpart	NOUN
admet-852	69	22	variables	variable	NOUN
admet-852	69	23	according	accord	VERB
admet-852	69	24	to	to	ADP
admet-852	69	25	the	the	DET
admet-852	69	26	following	follow	VERB
admet-852	69	27	parameters	parameter	NOUN
admet-852	69	28	:	:	PUNCT
admet-852	69	29	the	the	DET
admet-852	69	30	number	number	NOUN
admet-852	69	31	of	of	ADP
admet-852	69	32	trees	tree	NOUN
admet-852	69	33	in	in	ADP
admet-852	69	34	the	the	DET
admet-852	69	35	forest	forest	NOUN
admet-852	69	36	(	(	PUNCT
admet-852	69	37	ntree	ntree	NOUN
admet-852	69	38	=	=	NOUN
admet-852	69	39	11	11	NUM
admet-852	69	40	)	)	PUNCT
admet-852	69	41	,	,	PUNCT
admet-852	69	42	the	the	DET
admet-852	69	43	minimum	minimum	ADJ
admet-852	69	44	branch	branch	NOUN
admet-852	69	45	node	node	NOUN
admet-852	69	46	size	size	NOUN
admet-852	69	47	(	(	PUNCT
admet-852	69	48	nodesize	nodesize	NOUN
admet-852	69	49	=	=	SYM
admet-852	69	50	10	10	NUM
admet-852	69	51	)	)	PUNCT
admet-852	69	52	and	and	CCONJ
admet-852	69	53	bootstrap	bootstrap	NOUN
admet-852	69	54	data	datum	NOUN
admet-852	69	55	sampling	sampling	NOUN
admet-852	69	56	.	.	PUNCT
admet-852	70	1	once	once	SCONJ
admet-852	70	2	the	the	DET
admet-852	70	3	individual	individual	ADJ
admet-852	70	4	decision	decision	NOUN
admet-852	70	5	trees	tree	NOUN
admet-852	70	6	were	be	AUX
admet-852	70	7	extracted	extract	VERB
admet-852	70	8	from	from	ADP
admet-852	70	9	the	the	DET
admet-852	70	10	rf	rf	NOUN
admet-852	70	11	,	,	PUNCT
admet-852	70	12	the	the	DET
admet-852	70	13	number	number	NOUN
admet-852	70	14	of	of	ADP
admet-852	70	15	occurrences	occurrence	NOUN
admet-852	70	16	for	for	ADP
admet-852	70	17	each	each	DET
admet-852	70	18	variable	variable	NOUN
admet-852	70	19	in	in	ADP
admet-852	70	20	the	the	DET
admet-852	70	21	ensemble	ensemble	NOUN
admet-852	70	22	of	of	ADP
admet-852	70	23	trees	tree	NOUN
admet-852	70	24	was	be	AUX
admet-852	70	25	calculated	calculate	VERB
admet-852	70	26	,	,	PUNCT
admet-852	70	27	keeping	keep	VERB
admet-852	70	28	only	only	ADV
admet-852	70	29	variables	variable	NOUN
admet-852	70	30	over	over	ADP
admet-852	70	31	a	a	DET
admet-852	70	32	marginal	marginal	ADJ
admet-852	70	33	threshold	threshold	NOUN
admet-852	70	34	of	of	ADP
admet-852	70	35	occurrences	occurrence	NOUN
admet-852	70	36	(	(	PUNCT
admet-852	70	37	threshold	threshold	NOUN
admet-852	70	38	=	=	SYM
admet-852	70	39	110	110	NUM
admet-852	70	40	)	)	PUNCT
admet-852	70	41	.	.	PUNCT
admet-852	71	1	variables	variable	NOUN
admet-852	71	2	were	be	AUX
admet-852	71	3	retained	retain	VERB
admet-852	71	4	at	at	ADP
admet-852	71	5	this	this	DET
admet-852	71	6	step	step	NOUN
admet-852	71	7	if	if	SCONJ
admet-852	71	8	the	the	DET
admet-852	71	9	number	number	NOUN
admet-852	71	10	of	of	ADP
admet-852	71	11	occurrences	occurrence	NOUN
admet-852	71	12	of	of	ADP
admet-852	71	13	the	the	DET
admet-852	71	14	non	non	ADJ
admet-852	71	15	-	-	ADJ
admet-852	71	16	shuffled	shuffled	ADJ
admet-852	71	17	variable	variable	NOUN
admet-852	71	18	was	be	AUX
admet-852	71	19	greater	great	ADJ
admet-852	71	20	than	than	SCONJ
admet-852	71	21	the	the	DET
admet-852	71	22	number	number	NOUN
admet-852	71	23	of	of	ADP
admet-852	71	24	occurrences	occurrence	NOUN
admet-852	71	25	of	of	ADP
admet-852	71	26	the	the	DET
admet-852	71	27	counterpart	counterpart	NOUN
admet-852	71	28	shuffled	shuffle	VERB
admet-852	71	29	variable	variable	NOUN
admet-852	71	30	.	.	PUNCT
admet-852	72	1	finally	finally	ADV
admet-852	72	2	,	,	PUNCT
admet-852	72	3	the	the	DET
admet-852	72	4	number	number	NOUN
admet-852	72	5	of	of	ADP
admet-852	72	6	variables	variable	NOUN
admet-852	72	7	was	be	AUX
admet-852	72	8	reduced	reduce	VERB
admet-852	72	9	in	in	ADP
admet-852	72	10	a	a	DET
admet-852	72	11	recursive	recursive	ADJ
admet-852	72	12	manner	manner	NOUN
admet-852	72	13	(	(	PUNCT
admet-852	72	14	recursive	recursive	ADJ
admet-852	72	15	loop	loop	NOUN
admet-852	72	16	)	)	PUNCT
admet-852	72	17	by	by	ADP
admet-852	72	18	initially	initially	ADV
admet-852	72	19	computing	compute	VERB
admet-852	72	20	the	the	DET
admet-852	72	21	linear	linear	ADJ
admet-852	72	22	correlation	correlation	NOUN
admet-852	72	23	of	of	ADP
admet-852	72	24	the	the	DET
admet-852	72	25	selected	select	VERB
admet-852	72	26	variables	variable	NOUN
admet-852	72	27	and	and	CCONJ
admet-852	72	28	then	then	ADV
admet-852	72	29	recursively	recursively	ADV
admet-852	72	30	selecting	select	VERB
admet-852	72	31	only	only	ADV
admet-852	72	32	those	those	PRON
admet-852	72	33	whose	whose	DET
admet-852	72	34	number	number	NOUN
admet-852	72	35	of	of	ADP
admet-852	72	36	occurrences	occurrence	NOUN
admet-852	72	37	in	in	ADP
admet-852	72	38	the	the	DET
admet-852	72	39	rf	rf	NOUN
admet-852	72	40	is	be	AUX
admet-852	72	41	greater	great	ADJ
admet-852	72	42	than	than	ADP
admet-852	72	43	those	those	PRON
admet-852	72	44	of	of	ADP
admet-852	72	45	its	its	PRON
admet-852	72	46	correlated	correlate	VERB
admet-852	72	47	variables	variable	NOUN
admet-852	72	48	.	.	PUNCT
admet-852	73	1	in	in	ADP
admet-852	73	2	summary	summary	NOUN
admet-852	73	3	,	,	PUNCT
admet-852	73	4	only	only	ADV
admet-852	73	5	correlated	correlate	VERB
admet-852	73	6	variables	variable	NOUN
admet-852	73	7	with	with	ADP
admet-852	73	8	highest	high	ADJ
admet-852	73	9	occurrence	occurrence	NOUN
admet-852	73	10	in	in	ADP
admet-852	73	11	the	the	DET
admet-852	73	12	rf	rf	NOUN
admet-852	73	13	were	be	AUX
admet-852	73	14	eventually	eventually	ADV
admet-852	73	15	kept	keep	VERB
admet-852	73	16	.	.	PUNCT
admet-852	74	1	figure	figure	NOUN
admet-852	74	2	2	2	NUM
admet-852	74	3	.	.	PUNCT
admet-852	74	4	schematic	schematic	ADJ
admet-852	74	5	description	description	NOUN
admet-852	74	6	of	of	ADP
admet-852	74	7	supervised	supervised	ADJ
admet-852	74	8	recursive	recursive	ADJ
admet-852	74	9	variable	variable	ADJ
admet-852	74	10	selection	selection	NOUN
admet-852	74	11	methodology	methodology	NOUN
admet-852	74	12	recursive	recursive	ADJ
admet-852	74	13	data	datum	NOUN
admet-852	74	14	cleaning	clean	VERB
admet-852	74	15	considering	consider	VERB
admet-852	74	16	the	the	DET
admet-852	74	17	high	high	ADJ
admet-852	74	18	variability	variability	NOUN
admet-852	74	19	of	of	ADP
admet-852	74	20	the	the	DET
admet-852	74	21	experimental	experimental	ADJ
admet-852	74	22	solubility	solubility	NOUN
admet-852	74	23	measurements	measurement	NOUN
admet-852	74	24	and	and	CCONJ
admet-852	74	25	the	the	DET
admet-852	74	26	unreliable	unreliable	ADJ
admet-852	74	27	solubility	solubility	NOUN
admet-852	74	28	data	datum	NOUN
admet-852	74	29	in	in	ADP
admet-852	74	30	several	several	ADJ
admet-852	74	31	databases	database	NOUN
admet-852	74	32	[	[	X
admet-852	74	33	28	28	NUM
admet-852	74	34	]	]	X
admet-852	74	35	,	,	PUNCT
admet-852	74	36	a	a	DET
admet-852	74	37	new	new	ADJ
admet-852	74	38	recursive	recursive	ADJ
admet-852	74	39	clean	clean	ADJ
admet-852	74	40	-	-	PUNCT
admet-852	74	41	up	up	ADP
admet-852	74	42	procedure	procedure	NOUN
admet-852	74	43	was	be	AUX
admet-852	74	44	devised	devise	VERB
admet-852	74	45	and	and	CCONJ
admet-852	74	46	carried	carry	VERB
admet-852	74	47	out	out	ADP
admet-852	74	48	before	before	ADP
admet-852	74	49	the	the	DET
admet-852	74	50	development	development	NOUN
admet-852	74	51	of	of	ADP
admet-852	74	52	prediction	prediction	NOUN
admet-852	74	53	models	model	NOUN
admet-852	74	54	.	.	PUNCT
admet-852	75	1	in	in	ADP
admet-852	75	2	a	a	DET
admet-852	75	3	first	first	ADJ
admet-852	75	4	instance	instance	NOUN
admet-852	75	5	,	,	PUNCT
admet-852	75	6	all	all	DET
admet-852	75	7	molecules	molecule	NOUN
admet-852	75	8	in	in	ADP
admet-852	75	9	databases	database	NOUN
admet-852	75	10	were	be	AUX
admet-852	75	11	organized	organize	VERB
admet-852	75	12	as	as	ADP
admet-852	75	13	reliable	reliable	ADJ
admet-852	75	14	/	/	SYM
admet-852	75	15	unreliable	unreliable	ADJ
admet-852	75	16	according	accord	VERB
admet-852	75	17	to	to	ADP
admet-852	75	18	their	their	PRON
admet-852	75	19	known	know	VERB
admet-852	75	20	solubility	solubility	NOUN
admet-852	75	21	standard	standard	ADJ
admet-852	75	22	deviation	deviation	NOUN
admet-852	75	23	(	(	PUNCT
admet-852	75	24	std	std	NOUN
admet-852	75	25	)	)	PUNCT
admet-852	75	26	value	value	NOUN
admet-852	75	27	.	.	PUNCT
admet-852	76	1	molecules	molecule	NOUN
admet-852	76	2	with	with	ADP
admet-852	76	3	known	know	VERB
admet-852	76	4	std	std	NOUN
admet-852	76	5	lower	low	ADJ
admet-852	76	6	than	than	ADP
admet-852	76	7	1	1	NUM
admet-852	76	8	were	be	AUX
admet-852	76	9	considered	consider	VERB
admet-852	76	10	to	to	PART
admet-852	76	11	have	have	VERB
admet-852	76	12	good	good	ADJ
admet-852	76	13	experimental	experimental	ADJ
admet-852	76	14	solubility	solubility	NOUN
admet-852	76	15	(	(	PUNCT
admet-852	76	16	reliable	reliable	ADJ
admet-852	76	17	set	set	NOUN
admet-852	76	18	)	)	PUNCT
admet-852	76	19	,	,	PUNCT
admet-852	76	20	while	while	SCONJ
admet-852	76	21	https://dx.doi.org/10.5599/admet.852	https://dx.doi.org/10.5599/admet.852	PROPN
admet-852	76	22	miguel	miguel	PROPN
admet-852	76	23	ángel	ángel	PROPN
admet-852	76	24	cabrera	cabrera	PROPN
admet-852	76	25	-	-	PUNCT
admet-852	76	26	pérez	pérez	NOUN
admet-852	76	27	et	et	PROPN
admet-852	76	28	al	al	PROPN
admet-852	76	29	.	.	PROPN
admet-852	76	30	admet	admet	PROPN
admet-852	76	31	&	&	CCONJ
admet-852	76	32	dmpk	dmpk	PROPN
admet-852	76	33	8(3	8(3	NUM
admet-852	76	34	)	)	PUNCT
admet-852	76	35	(	(	PUNCT
admet-852	76	36	2020	2020	NUM
admet-852	76	37	)	)	PUNCT
admet-852	76	38	251	251	NUM
admet-852	76	39	-	-	SYM
admet-852	76	40	273	273	NUM
admet-852	76	41	256	256	NUM
admet-852	76	42	the	the	DET
admet-852	76	43	remaining	remain	VERB
admet-852	76	44	molecules	molecule	NOUN
admet-852	76	45	with	with	ADP
admet-852	76	46	unknown	unknown	ADJ
admet-852	76	47	std	std	NOUN
admet-852	76	48	(	(	PUNCT
admet-852	76	49	single	single	ADJ
admet-852	76	50	measure	measure	NOUN
admet-852	76	51	)	)	PUNCT
admet-852	76	52	or	or	CCONJ
admet-852	76	53	std	std	NOUN
admet-852	76	54			NUM
admet-852	76	55	1	1	NUM
admet-852	76	56	were	be	AUX
admet-852	76	57	considered	consider	VERB
admet-852	76	58	to	to	PART
admet-852	76	59	have	have	VERB
admet-852	76	60	high	high	ADJ
admet-852	76	61	experimental	experimental	ADJ
admet-852	76	62	variability	variability	NOUN
admet-852	76	63	(	(	PUNCT
admet-852	76	64	unreliable	unreliable	ADJ
admet-852	76	65	set	set	NOUN
admet-852	76	66	)	)	PUNCT
admet-852	76	67	.	.	PUNCT
admet-852	77	1	in	in	ADP
admet-852	77	2	the	the	DET
admet-852	77	3	case	case	NOUN
admet-852	77	4	of	of	ADP
admet-852	77	5	the	the	DET
admet-852	77	6	unreliable	unreliable	ADJ
admet-852	77	7	data	datum	NOUN
admet-852	77	8	,	,	PUNCT
admet-852	77	9	a	a	DET
admet-852	77	10	recursive	recursive	ADJ
admet-852	77	11	procedure	procedure	NOUN
admet-852	77	12	was	be	AUX
admet-852	77	13	carried	carry	VERB
admet-852	77	14	out	out	ADP
admet-852	77	15	to	to	PART
admet-852	77	16	clean	clean	VERB
admet-852	77	17	this	this	DET
admet-852	77	18	set	set	NOUN
admet-852	77	19	.	.	PUNCT
admet-852	78	1	the	the	DET
admet-852	78	2	dataset	dataset	NOUN
admet-852	78	3	cleaning	cleaning	NOUN
admet-852	78	4	consisted	consist	VERB
admet-852	78	5	of	of	ADP
admet-852	78	6	discriminating	discriminate	VERB
admet-852	78	7	all	all	DET
admet-852	78	8	the	the	DET
admet-852	78	9	molecules	molecule	NOUN
admet-852	78	10	that	that	PRON
admet-852	78	11	were	be	AUX
admet-852	78	12	systematically	systematically	ADV
admet-852	78	13	outside	outside	ADV
admet-852	78	14	of	of	ADP
admet-852	78	15	an	an	DET
admet-852	78	16	allowed	allow	VERB
admet-852	78	17	threshold	threshold	NOUN
admet-852	78	18	of	of	ADP
admet-852	78	19	predicted	predict	VERB
admet-852	78	20	solubility	solubility	NOUN
admet-852	78	21	variance	variance	NOUN
admet-852	78	22	(	(	PUNCT
admet-852	78	23	psv	psv	PROPN
admet-852	78	24	,	,	PUNCT
admet-852	78	25	threshold	threshold	VERB
admet-852	78	26			NOUN
admet-852	78	27	1	1	NUM
admet-852	78	28	)	)	PUNCT
admet-852	78	29	during	during	ADP
admet-852	78	30	a	a	DET
admet-852	78	31	training	training	NOUN
admet-852	78	32	/	/	SYM
admet-852	78	33	classification	classification	NOUN
admet-852	78	34	-	-	PUNCT
admet-852	78	35	based	base	VERB
admet-852	78	36	process	process	NOUN
admet-852	78	37	of	of	ADP
admet-852	78	38	selection	selection	NOUN
admet-852	78	39	.	.	PUNCT
admet-852	79	1	the	the	DET
admet-852	79	2	psv	psv	PROPN
admet-852	79	3	value	value	NOUN
admet-852	79	4	is	be	AUX
admet-852	79	5	a	a	DET
admet-852	79	6	measure	measure	NOUN
admet-852	79	7	of	of	ADP
admet-852	79	8	the	the	DET
admet-852	79	9	variability	variability	NOUN
admet-852	79	10	of	of	ADP
admet-852	79	11	each	each	DET
admet-852	79	12	individual	individual	ADJ
admet-852	79	13	prediction	prediction	NOUN
admet-852	79	14	with	with	ADP
admet-852	79	15	respect	respect	NOUN
admet-852	79	16	to	to	ADP
admet-852	79	17	the	the	DET
admet-852	79	18	average	average	NOUN
admet-852	79	19	.	.	PUNCT
admet-852	80	1	initially	initially	ADV
admet-852	80	2	,	,	PUNCT
admet-852	80	3	this	this	DET
admet-852	80	4	set	set	NOUN
admet-852	80	5	of	of	ADP
admet-852	80	6	unreliable	unreliable	ADJ
admet-852	80	7	molecules	molecule	NOUN
admet-852	80	8	was	be	AUX
admet-852	80	9	randomly	randomly	ADV
admet-852	80	10	partitioned	partition	VERB
admet-852	80	11	into	into	ADP
admet-852	80	12	two	two	NUM
admet-852	80	13	50	50	NUM
admet-852	80	14	%	%	NOUN
admet-852	80	15	and	and	CCONJ
admet-852	80	16	50	50	NUM
admet-852	80	17	%	%	NOUN
admet-852	80	18	sets	set	NOUN
admet-852	80	19	.	.	PUNCT
admet-852	81	1	starting	start	VERB
admet-852	81	2	with	with	ADP
admet-852	81	3	one	one	NUM
admet-852	81	4	of	of	ADP
admet-852	81	5	the	the	DET
admet-852	81	6	two	two	NUM
admet-852	81	7	partitions	partition	NOUN
admet-852	81	8	,	,	PUNCT
admet-852	81	9	a	a	DET
admet-852	81	10	regression	regression	NOUN
admet-852	81	11	random	random	ADJ
admet-852	81	12	forest	forest	NOUN
admet-852	81	13	(	(	PUNCT
admet-852	81	14	rrf	rrf	PROPN
admet-852	81	15	)	)	PUNCT
admet-852	81	16	was	be	AUX
admet-852	81	17	trained	train	VERB
admet-852	81	18	(	(	PUNCT
admet-852	81	19	ntree	ntree	NOUN
admet-852	81	20	=	=	SYM
admet-852	81	21	21	21	NUM
admet-852	81	22	,	,	PUNCT
admet-852	81	23	tree	tree	NOUN
admet-852	81	24	depth	depth	NOUN
admet-852	81	25	=	=	NOUN
admet-852	81	26	10	10	NUM
admet-852	81	27	and	and	CCONJ
admet-852	81	28	nodesize	nodesize	VERB
admet-852	81	29	=	=	SYM
admet-852	81	30	10	10	NUM
admet-852	81	31	)	)	PUNCT
admet-852	81	32	and	and	CCONJ
admet-852	81	33	the	the	DET
admet-852	81	34	rrf	rrf	PROPN
admet-852	81	35	model	model	NOUN
admet-852	81	36	was	be	AUX
admet-852	81	37	used	use	VERB
admet-852	81	38	to	to	PART
admet-852	81	39	calculate	calculate	VERB
admet-852	81	40	the	the	DET
admet-852	81	41	predicted	predict	VERB
admet-852	81	42	solubility	solubility	NOUN
admet-852	81	43	variance	variance	NOUN
admet-852	81	44	of	of	ADP
admet-852	81	45	molecules	molecule	NOUN
admet-852	81	46	in	in	ADP
admet-852	81	47	the	the	DET
admet-852	81	48	other	other	ADJ
admet-852	81	49	partition	partition	NOUN
admet-852	81	50	(	(	PUNCT
admet-852	81	51	out	out	ADP
admet-852	81	52	-	-	PUNCT
admet-852	81	53	of	of	ADP
admet-852	81	54	-	-	PUNCT
admet-852	81	55	bag	bag	NOUN
admet-852	81	56	estimator	estimator	NOUN
admet-852	81	57	provided	provide	VERB
admet-852	81	58	by	by	ADP
admet-852	81	59	knime	knime	PROPN
admet-852	81	60	rrf	rrf	PROPN
admet-852	81	61	learner	learner	NOUN
admet-852	81	62	node	node	PROPN
admet-852	81	63	)	)	PUNCT
admet-852	81	64	.	.	PUNCT
admet-852	82	1	through	through	ADP
admet-852	82	2	a	a	DET
admet-852	82	3	recursive	recursive	ADJ
admet-852	82	4	procedure	procedure	NOUN
admet-852	82	5	,	,	PUNCT
admet-852	82	6	initially	initially	ADV
admet-852	82	7	started	start	VERB
admet-852	82	8	from	from	ADP
admet-852	82	9	the	the	DET
admet-852	82	10	first	first	ADJ
admet-852	82	11	random	random	ADJ
admet-852	82	12	partition	partition	NOUN
admet-852	82	13	,	,	PUNCT
admet-852	82	14	the	the	DET
admet-852	82	15	molecules	molecule	NOUN
admet-852	82	16	were	be	AUX
admet-852	82	17	either	either	CCONJ
admet-852	82	18	classified	classify	VERB
admet-852	82	19	as	as	ADP
admet-852	82	20	within	within	ADP
admet-852	82	21	the	the	DET
admet-852	82	22	psv	psv	NOUN
admet-852	82	23	threshold	threshold	NOUN
admet-852	82	24	(	(	PUNCT
admet-852	82	25	clean	clean	ADJ
admet-852	82	26	data	datum	NOUN
admet-852	82	27	)	)	PUNCT
admet-852	82	28	or	or	CCONJ
admet-852	82	29	alternatively	alternatively	ADV
admet-852	82	30	as	as	ADP
admet-852	82	31	beyond	beyond	ADP
admet-852	82	32	the	the	DET
admet-852	82	33	psv	psv	PROPN
admet-852	82	34	threshold	threshold	NOUN
admet-852	82	35	(	(	PUNCT
admet-852	82	36	unclean	unclean	ADJ
admet-852	82	37	data	datum	NOUN
admet-852	82	38	)	)	PUNCT
admet-852	82	39	.	.	PUNCT
admet-852	83	1	this	this	DET
admet-852	83	2	recursive	recursive	ADJ
admet-852	83	3	process	process	NOUN
admet-852	83	4	finished	finish	VERB
admet-852	83	5	once	once	ADV
admet-852	83	6	the	the	DET
admet-852	83	7	classification	classification	NOUN
admet-852	83	8	of	of	ADP
admet-852	83	9	molecules	molecule	NOUN
admet-852	83	10	into	into	ADP
admet-852	83	11	the	the	DET
admet-852	83	12	two	two	NUM
admet-852	83	13	sets	set	NOUN
admet-852	83	14	stabilized	stabilize	VERB
admet-852	83	15	after	after	ADP
admet-852	83	16	several	several	ADJ
admet-852	83	17	iterations	iteration	NOUN
admet-852	83	18	,	,	PUNCT
admet-852	83	19	which	which	PRON
admet-852	83	20	means	mean	VERB
admet-852	83	21	that	that	SCONJ
admet-852	83	22	no	no	DET
admet-852	83	23	molecules	molecule	NOUN
admet-852	83	24	changed	change	VERB
admet-852	83	25	any	any	DET
admet-852	83	26	more	more	ADJ
admet-852	83	27	of	of	ADP
admet-852	83	28	categorized	categorize	VERB
admet-852	83	29	set	set	NOUN
admet-852	83	30	,	,	PUNCT
admet-852	83	31	from	from	ADP
admet-852	83	32	clean	clean	ADJ
admet-852	83	33	to	to	ADP
admet-852	83	34	unclean	unclean	ADJ
admet-852	83	35	or	or	CCONJ
admet-852	83	36	vice	vice	NOUN
admet-852	83	37	versa	versa	ADV
admet-852	83	38	.	.	PUNCT
admet-852	84	1	eventually	eventually	ADV
admet-852	84	2	,	,	PUNCT
admet-852	84	3	a	a	DET
admet-852	84	4	clean	clean	ADJ
admet-852	84	5	set	set	NOUN
admet-852	84	6	of	of	ADP
admet-852	84	7	low	low	PROPN
admet-852	84	8	psv	psv	PROPN
admet-852	84	9	is	be	AUX
admet-852	84	10	obtained	obtain	VERB
admet-852	84	11	,	,	PUNCT
admet-852	84	12	discarding	discard	VERB
admet-852	84	13	all	all	DET
admet-852	84	14	the	the	DET
admet-852	84	15	molecules	molecule	NOUN
admet-852	84	16	assigned	assign	VERB
admet-852	84	17	to	to	ADP
admet-852	84	18	the	the	DET
admet-852	84	19	unclean	unclean	ADJ
admet-852	84	20	set	set	NOUN
admet-852	84	21	.	.	PUNCT
admet-852	85	1	a	a	DET
admet-852	85	2	detailed	detailed	ADJ
admet-852	85	3	diagram	diagram	NOUN
admet-852	85	4	of	of	ADP
admet-852	85	5	the	the	DET
admet-852	85	6	procedure	procedure	NOUN
admet-852	85	7	is	be	AUX
admet-852	85	8	shown	show	VERB
admet-852	85	9	in	in	ADP
admet-852	85	10	figure	figure	NOUN
admet-852	85	11	3	3	NUM
admet-852	85	12	.	.	PUNCT
admet-852	85	13	selection	selection	NOUN
admet-852	85	14	of	of	ADP
admet-852	85	15	training	training	NOUN
admet-852	85	16	and	and	CCONJ
admet-852	85	17	test	test	NOUN
admet-852	85	18	sets	set	NOUN
admet-852	85	19	to	to	PART
admet-852	85	20	evaluate	evaluate	VERB
admet-852	85	21	the	the	DET
admet-852	85	22	performance	performance	NOUN
admet-852	85	23	and	and	CCONJ
admet-852	85	24	stability	stability	NOUN
admet-852	85	25	of	of	ADP
admet-852	85	26	the	the	DET
admet-852	85	27	in	in	ADP
admet-852	85	28	-	-	PUNCT
admet-852	85	29	silico	silico	NOUN
admet-852	85	30	solubility	solubility	NOUN
admet-852	85	31	models	model	NOUN
admet-852	85	32	,	,	PUNCT
admet-852	85	33	a	a	DET
admet-852	85	34	split	split	NOUN
admet-852	85	35	of	of	ADP
admet-852	85	36	the	the	DET
admet-852	85	37	whole	whole	ADJ
admet-852	85	38	dataset	dataset	NOUN
admet-852	85	39	was	be	AUX
admet-852	85	40	made	make	VERB
admet-852	85	41	based	base	VERB
admet-852	85	42	on	on	ADP
admet-852	85	43	the	the	DET
admet-852	85	44	quality	quality	NOUN
admet-852	85	45	of	of	ADP
admet-852	85	46	the	the	DET
admet-852	85	47	available	available	ADJ
admet-852	85	48	solubility	solubility	NOUN
admet-852	85	49	experimental	experimental	ADJ
admet-852	85	50	data	datum	NOUN
admet-852	85	51	.	.	PUNCT
admet-852	86	1	from	from	ADP
admet-852	86	2	the	the	DET
admet-852	86	3	global	global	ADJ
admet-852	86	4	curated	curate	VERB
admet-852	86	5	solubility	solubility	NOUN
admet-852	86	6	dataset	dataset	NOUN
admet-852	86	7	,	,	PUNCT
admet-852	86	8	initially	initially	ADV
admet-852	86	9	partitioned	partition	VERB
admet-852	86	10	and	and	CCONJ
admet-852	86	11	tagged	tag	VERB
admet-852	86	12	as	as	ADP
admet-852	86	13	reliable	reliable	ADJ
admet-852	86	14	and	and	CCONJ
admet-852	86	15	cleaned	clean	VERB
admet-852	86	16	subsets	subset	NOUN
admet-852	86	17	(	(	PUNCT
admet-852	86	18	figure	figure	NOUN
admet-852	86	19	3	3	NUM
admet-852	86	20	)	)	PUNCT
admet-852	86	21	,	,	PUNCT
admet-852	86	22	cleaned	clean	VERB
admet-852	86	23	data	datum	NOUN
admet-852	86	24	was	be	AUX
admet-852	86	25	used	use	VERB
admet-852	86	26	as	as	ADP
admet-852	86	27	the	the	DET
admet-852	86	28	training	training	NOUN
admet-852	86	29	set	set	NOUN
admet-852	86	30	for	for	ADP
admet-852	86	31	the	the	DET
admet-852	86	32	development	development	NOUN
admet-852	86	33	of	of	ADP
admet-852	86	34	the	the	DET
admet-852	86	35	model	model	NOUN
admet-852	86	36	and	and	CCONJ
admet-852	86	37	reliable	reliable	ADJ
admet-852	86	38	data	datum	NOUN
admet-852	86	39	as	as	ADP
admet-852	86	40	a	a	DET
admet-852	86	41	first	first	ADJ
admet-852	86	42	test	test	NOUN
admet-852	86	43	set	set	VERB
admet-852	86	44	.	.	PUNCT
admet-852	87	1	this	this	DET
admet-852	87	2	sampling	sample	VERB
admet-852	87	3	strategy	strategy	NOUN
admet-852	87	4	ensures	ensure	VERB
admet-852	87	5	that	that	SCONJ
admet-852	87	6	the	the	DET
admet-852	87	7	testing	testing	NOUN
admet-852	87	8	and	and	CCONJ
admet-852	87	9	evaluation	evaluation	NOUN
admet-852	87	10	of	of	ADP
admet-852	87	11	the	the	DET
admet-852	87	12	model	model	NOUN
admet-852	87	13	is	be	AUX
admet-852	87	14	based	base	VERB
admet-852	87	15	on	on	ADP
admet-852	87	16	the	the	DET
admet-852	87	17	most	most	ADV
admet-852	87	18	reliable	reliable	ADJ
admet-852	87	19	data	datum	NOUN
admet-852	87	20	without	without	ADP
admet-852	87	21	adding	add	VERB
admet-852	87	22	an	an	DET
admet-852	87	23	optimistic	optimistic	ADJ
admet-852	87	24	bias	bias	NOUN
admet-852	87	25	on	on	ADP
admet-852	87	26	the	the	DET
admet-852	87	27	training	training	NOUN
admet-852	87	28	of	of	ADP
admet-852	87	29	the	the	DET
admet-852	87	30	model	model	NOUN
admet-852	87	31	when	when	SCONJ
admet-852	87	32	using	use	VERB
admet-852	87	33	for	for	ADP
admet-852	87	34	it	it	PRON
admet-852	87	35	the	the	DET
admet-852	87	36	less	less	ADV
admet-852	87	37	reliable	reliable	ADJ
admet-852	87	38	cleaned	clean	VERB
admet-852	87	39	data	datum	NOUN
admet-852	87	40	.	.	PUNCT
admet-852	88	1	to	to	PART
admet-852	88	2	validate	validate	VERB
admet-852	88	3	the	the	DET
admet-852	88	4	predictive	predictive	ADJ
admet-852	88	5	ability	ability	NOUN
admet-852	88	6	of	of	ADP
admet-852	88	7	the	the	DET
admet-852	88	8	models	model	NOUN
admet-852	88	9	,	,	PUNCT
admet-852	88	10	an	an	DET
admet-852	88	11	external	external	ADJ
admet-852	88	12	set	set	NOUN
admet-852	88	13	i	i	PRON
admet-852	88	14	of	of	ADP
admet-852	88	15	181	181	NUM
admet-852	88	16	molecules	molecule	NOUN
admet-852	88	17	was	be	AUX
admet-852	88	18	used	use	VERB
admet-852	88	19	as	as	ADP
admet-852	88	20	an	an	DET
admet-852	88	21	external	external	ADJ
admet-852	88	22	validation	validation	NOUN
admet-852	88	23	.	.	PUNCT
admet-852	89	1	this	this	DET
admet-852	89	2	external	external	ADJ
admet-852	89	3	set	set	NOUN
admet-852	89	4	was	be	AUX
admet-852	89	5	collected	collect	VERB
admet-852	89	6	by	by	ADP
admet-852	89	7	avdeef	avdeef	NOUN
admet-852	89	8	[	[	X
admet-852	89	9	29	29	NUM
admet-852	89	10	]	]	PUNCT
admet-852	89	11	and	and	CCONJ
admet-852	89	12	is	be	AUX
admet-852	89	13	made	make	VERB
admet-852	89	14	up	up	ADP
admet-852	89	15	of	of	ADP
admet-852	89	16	four	four	NUM
admet-852	89	17	publicly	publicly	ADV
admet-852	89	18	available	available	ADJ
admet-852	89	19	sets	set	NOUN
admet-852	89	20	with	with	ADP
admet-852	89	21	intrinsic	intrinsic	ADJ
admet-852	89	22	solubility	solubility	NOUN
admet-852	89	23	values	value	NOUN
admet-852	89	24	reported	report	VERB
admet-852	89	25	.	.	PUNCT
admet-852	90	1	to	to	PART
admet-852	90	2	further	far	ADV
admet-852	90	3	evaluate	evaluate	VERB
admet-852	90	4	the	the	DET
admet-852	90	5	workflow	workflow	NOUN
admet-852	90	6	automatization	automatization	NOUN
admet-852	90	7	,	,	PUNCT
admet-852	90	8	an	an	DET
admet-852	90	9	external	external	ADJ
admet-852	90	10	dataset	dataset	NOUN
admet-852	90	11	ii	ii	PROPN
admet-852	90	12	was	be	AUX
admet-852	90	13	also	also	ADV
admet-852	90	14	selected	select	VERB
admet-852	90	15	.	.	PUNCT
admet-852	91	1	to	to	PART
admet-852	91	2	create	create	VERB
admet-852	91	3	this	this	DET
admet-852	91	4	database	database	NOUN
admet-852	91	5	,	,	PUNCT
admet-852	91	6	a	a	DET
admet-852	91	7	search	search	NOUN
admet-852	91	8	was	be	AUX
admet-852	91	9	carried	carry	VERB
admet-852	91	10	out	out	ADP
admet-852	91	11	with	with	ADP
admet-852	91	12	the	the	DET
admet-852	91	13	following	follow	VERB
admet-852	91	14	keywords	keyword	NOUN
admet-852	91	15	(	(	PUNCT
admet-852	91	16	new	new	ADJ
admet-852	91	17	molecules	molecule	NOUN
admet-852	91	18	,	,	PUNCT
admet-852	91	19	experimental	experimental	ADJ
admet-852	91	20	solubility	solubility	NOUN
admet-852	91	21	,	,	PUNCT
admet-852	91	22	µm	µm	NOUN
admet-852	91	23	,	,	PUNCT
admet-852	91	24	and	and	CCONJ
admet-852	91	25	log	log	VERB
admet-852	91	26	s	s	NOUN
admet-852	91	27	)	)	PUNCT
admet-852	91	28	.	.	PUNCT
admet-852	92	1	the	the	DET
admet-852	92	2	final	final	ADJ
admet-852	92	3	external	external	ADJ
admet-852	92	4	set	set	NOUN
admet-852	92	5	ii	ii	PROPN
admet-852	92	6	eventually	eventually	ADV
admet-852	92	7	consisted	consist	VERB
admet-852	92	8	of	of	ADP
admet-852	92	9	30	30	NUM
admet-852	92	10	new	new	ADJ
admet-852	92	11	molecules	molecule	NOUN
admet-852	92	12	reported	report	VERB
admet-852	92	13	in	in	ADP
admet-852	92	14	the	the	DET
admet-852	92	15	last	last	ADJ
admet-852	92	16	three	three	NUM
admet-852	92	17	years	year	NOUN
admet-852	93	1	[	[	X
admet-852	93	2	30,31	30,31	NOUN
admet-852	93	3	]	]	PUNCT
admet-852	93	4	.	.	PUNCT
admet-852	94	1	for	for	ADP
admet-852	94	2	these	these	DET
admet-852	94	3	external	external	ADJ
admet-852	94	4	evaluations	evaluation	NOUN
admet-852	94	5	and	and	CCONJ
admet-852	94	6	with	with	ADP
admet-852	94	7	the	the	DET
admet-852	94	8	aim	aim	NOUN
admet-852	94	9	of	of	ADP
admet-852	94	10	increasing	increase	VERB
admet-852	94	11	the	the	DET
admet-852	94	12	methodology	methodology	NOUN
admet-852	94	13	prediction	prediction	NOUN
admet-852	94	14	performance	performance	NOUN
admet-852	94	15	on	on	ADP
admet-852	94	16	the	the	DET
admet-852	94	17	external	external	ADJ
admet-852	94	18	datasets	dataset	NOUN
admet-852	94	19	,	,	PUNCT
admet-852	94	20	the	the	DET
admet-852	94	21	clean	clean	ADJ
admet-852	94	22	and	and	CCONJ
admet-852	94	23	reliable	reliable	ADJ
admet-852	94	24	solubility	solubility	NOUN
admet-852	94	25	subsets	subset	NOUN
admet-852	94	26	were	be	AUX
admet-852	94	27	concatenated	concatenate	VERB
admet-852	94	28	,	,	PUNCT
admet-852	94	29	and	and	CCONJ
admet-852	94	30	the	the	DET
admet-852	94	31	model	model	NOUN
admet-852	94	32	was	be	AUX
admet-852	94	33	retrained	retrain	VERB
admet-852	94	34	in	in	ADP
admet-852	94	35	this	this	DET
admet-852	94	36	richer	rich	ADJ
admet-852	94	37	dataset	dataset	NOUN
admet-852	94	38	to	to	PART
admet-852	94	39	increase	increase	VERB
admet-852	94	40	the	the	DET
admet-852	94	41	structural	structural	ADJ
admet-852	94	42	diversity	diversity	NOUN
admet-852	94	43	of	of	ADP
admet-852	94	44	the	the	DET
admet-852	94	45	training	training	NOUN
admet-852	94	46	set	set	NOUN
admet-852	94	47	.	.	PUNCT
admet-852	95	1	the	the	DET
admet-852	95	2	supporting	support	VERB
admet-852	95	3	information	information	NOUN
admet-852	95	4	includes	include	VERB
admet-852	95	5	a	a	DET
admet-852	95	6	detailed	detailed	ADJ
admet-852	95	7	list	list	NOUN
admet-852	95	8	of	of	ADP
admet-852	95	9	the	the	DET
admet-852	95	10	molecules	molecule	NOUN
admet-852	95	11	belonging	belong	VERB
admet-852	95	12	to	to	ADP
admet-852	95	13	each	each	DET
admet-852	95	14	set	set	VERB
admet-852	95	15	as	as	ADV
admet-852	95	16	well	well	ADV
admet-852	95	17	as	as	ADP
admet-852	95	18	their	their	PRON
admet-852	95	19	solubility	solubility	NOUN
admet-852	95	20	values	value	NOUN
admet-852	95	21	(	(	PUNCT
admet-852	95	22	tables	table	NOUN
admet-852	95	23	s1	s1	NOUN
admet-852	95	24	,	,	PUNCT
admet-852	95	25	s2	s2	PROPN
admet-852	95	26	,	,	PUNCT
admet-852	95	27	s3	s3	PROPN
admet-852	95	28	and	and	CCONJ
admet-852	95	29	s4	s4	PROPN
admet-852	95	30	,	,	PUNCT
admet-852	95	31	supplementary	supplementary	ADJ
admet-852	95	32	data	datum	NOUN
admet-852	95	33	)	)	PUNCT
admet-852	95	34	.	.	PUNCT
admet-852	96	1	model	model	PROPN
admet-852	96	2	building	building	NOUN
admet-852	96	3	and	and	CCONJ
admet-852	96	4	evaluation	evaluation	NOUN
admet-852	96	5	one	one	NUM
admet-852	96	6	of	of	ADP
admet-852	96	7	the	the	DET
admet-852	96	8	main	main	ADJ
admet-852	96	9	problems	problem	NOUN
admet-852	96	10	in	in	ADP
admet-852	96	11	estimating	estimate	VERB
admet-852	96	12	solubility	solubility	NOUN
admet-852	96	13	is	be	AUX
admet-852	96	14	the	the	DET
admet-852	96	15	fact	fact	NOUN
admet-852	96	16	that	that	SCONJ
admet-852	96	17	solubility	solubility	NOUN
admet-852	96	18	values	value	NOUN
admet-852	96	19	can	can	AUX
admet-852	96	20	vary	vary	VERB
admet-852	96	21	over	over	ADP
admet-852	96	22	a	a	DET
admet-852	96	23	wide	wide	ADJ
admet-852	96	24	range	range	NOUN
admet-852	96	25	(	(	PUNCT
admet-852	96	26	several	several	ADJ
admet-852	96	27	orders	order	NOUN
admet-852	96	28	of	of	ADP
admet-852	96	29	magnitude	magnitude	NOUN
admet-852	96	30	)	)	PUNCT
admet-852	96	31	.	.	PUNCT
admet-852	97	1	to	to	PART
admet-852	97	2	develop	develop	VERB
admet-852	97	3	local	local	ADJ
admet-852	97	4	regression	regression	NOUN
admet-852	97	5	models	model	NOUN
admet-852	97	6	based	base	VERB
admet-852	97	7	on	on	ADP
admet-852	97	8	two	two	NUM
admet-852	97	9	sections	section	NOUN
admet-852	97	10	of	of	ADP
admet-852	97	11	the	the	DET
admet-852	97	12	solubility	solubility	NOUN
admet-852	97	13	range	range	NOUN
admet-852	97	14	of	of	ADP
admet-852	97	15	our	our	PRON
admet-852	97	16	data	datum	NOUN
admet-852	97	17	set	set	VERB
admet-852	97	18	,	,	PUNCT
admet-852	97	19	we	we	PRON
admet-852	97	20	implemented	implement	VERB
admet-852	97	21	a	a	DET
admet-852	97	22	consensus	consensus	NOUN
admet-852	97	23	model	model	NOUN
admet-852	97	24	based	base	VERB
admet-852	97	25	on	on	ADP
admet-852	97	26	a	a	DET
admet-852	97	27	combination	combination	NOUN
admet-852	97	28	of	of	ADP
admet-852	97	29	classification	classification	NOUN
admet-852	97	30	and	and	CCONJ
admet-852	97	31	regression	regression	NOUN
admet-852	97	32	techniques	technique	NOUN
admet-852	97	33	.	.	PUNCT
admet-852	98	1	the	the	DET
admet-852	98	2	molecules	molecule	NOUN
admet-852	98	3	belonging	belong	VERB
admet-852	98	4	to	to	ADP
admet-852	98	5	cleaned	clean	VERB
admet-852	98	6	data	datum	NOUN
admet-852	98	7	were	be	AUX
admet-852	98	8	split	split	VERB
admet-852	98	9	into	into	ADP
admet-852	98	10	two	two	NUM
admet-852	98	11	distinct	distinct	ADJ
admet-852	98	12	tagged	tag	VERB
admet-852	98	13	classes	class	NOUN
admet-852	98	14	according	accord	VERB
admet-852	98	15	to	to	ADP
admet-852	98	16	log	log	PROPN
admet-852	98	17	s	s	PART
admet-852	98	18	values	value	NOUN
admet-852	98	19	.	.	PUNCT
admet-852	99	1	molecules	molecule	NOUN
admet-852	99	2	with	with	ADP
admet-852	99	3	log	log	PROPN
admet-852	99	4	s	s	PROPN
admet-852	99	5			NUM
admet-852	99	6	-2	-2	PUNCT
admet-852	99	7	(	(	PUNCT
admet-852	99	8	n	n	NOUN
admet-852	99	9	=	=	SYM
admet-852	99	10	4395	4395	NUM
admet-852	99	11	)	)	PUNCT
admet-852	99	12	were	be	AUX
admet-852	99	13	tagged	tag	VERB
admet-852	99	14	as	as	ADP
admet-852	99	15	soluble	soluble	ADJ
admet-852	99	16	and	and	CCONJ
admet-852	99	17	highly	highly	ADV
admet-852	99	18	soluble	soluble	ADJ
admet-852	99	19	(	(	PUNCT
admet-852	99	20	class	class	NOUN
admet-852	99	21	1	1	NUM
admet-852	99	22	)	)	PUNCT
admet-852	99	23	,	,	PUNCT
admet-852	99	24	while	while	SCONJ
admet-852	99	25	molecules	molecule	NOUN
admet-852	99	26	with	with	ADP
admet-852	99	27	log	log	PROPN
admet-852	99	28	s	s	PROPN
admet-852	99	29	<	<	X
admet-852	99	30	-2	-2	INTJ
admet-852	99	31	(	(	PUNCT
admet-852	99	32	n	n	NOUN
admet-852	99	33	=	=	SYM
admet-852	99	34	7918	7918	NUM
admet-852	99	35	)	)	PUNCT
admet-852	99	36	were	be	AUX
admet-852	99	37	tagged	tag	VERB
admet-852	99	38	as	as	ADP
admet-852	99	39	slightly	slightly	ADV
admet-852	99	40	soluble	soluble	ADJ
admet-852	99	41	and	and	CCONJ
admet-852	99	42	insoluble	insoluble	ADJ
admet-852	99	43	(	(	PUNCT
admet-852	99	44	class	class	NOUN
admet-852	99	45	2	2	NUM
admet-852	99	46	)	)	PUNCT
admet-852	99	47	.	.	PUNCT
admet-852	100	1	according	accord	VERB
admet-852	100	2	to	to	ADP
admet-852	100	3	this	this	DET
admet-852	100	4	rule	rule	NOUN
admet-852	100	5	,	,	PUNCT
admet-852	100	6	a	a	DET
admet-852	100	7	gradient	gradient	NOUN
admet-852	100	8	boosted	boost	VERB
admet-852	100	9	tree	tree	NOUN
admet-852	100	10	model	model	NOUN
admet-852	100	11	was	be	AUX
admet-852	100	12	trained	train	VERB
admet-852	100	13	for	for	ADP
admet-852	100	14	classification	classification	NOUN
admet-852	100	15	.	.	PUNCT
admet-852	101	1	two	two	NUM
admet-852	101	2	admet	admet	PROPN
admet-852	101	3	&	&	CCONJ
admet-852	101	4	dmpk	dmpk	PROPN
admet-852	101	5	8(3	8(3	NUM
admet-852	101	6	)	)	PUNCT
admet-852	101	7	(	(	PUNCT
admet-852	101	8	2020	2020	NUM
admet-852	101	9	)	)	PUNCT
admet-852	101	10	251	251	NUM
admet-852	101	11	-	-	SYM
admet-852	101	12	273	273	NUM
admet-852	101	13	in	in	ADP
admet-852	101	14	-	-	PUNCT
admet-852	101	15	silico	silico	NOUN
admet-852	101	16	solubility	solubility	NOUN
admet-852	101	17	prediction	prediction	NOUN
admet-852	101	18	with	with	ADP
admet-852	101	19	random	random	ADJ
admet-852	101	20	forest	forest	NOUN
admet-852	101	21	doi	doi	NOUN
admet-852	101	22	:	:	PUNCT
admet-852	101	23	https://dx.doi.org/10.5599/admet.852	https://dx.doi.org/10.5599/admet.852	NOUN
admet-852	101	24	257	257	NUM
admet-852	101	25	figure	figure	NOUN
admet-852	101	26	3	3	NUM
admet-852	101	27	.	.	PUNCT
admet-852	101	28	schematic	schematic	ADJ
admet-852	101	29	description	description	NOUN
admet-852	101	30	of	of	ADP
admet-852	101	31	the	the	DET
admet-852	101	32	supervised	supervised	ADJ
admet-852	101	33	recursive	recursive	ADJ
admet-852	101	34	data	datum	NOUN
admet-852	101	35	cleaning	clean	VERB
admet-852	101	36	methodology	methodology	NOUN
admet-852	101	37	https://dx.doi.org/10.5599/admet.852	https://dx.doi.org/10.5599/admet.852	NOUN
admet-852	102	1	miguel	miguel	PROPN
admet-852	102	2	ángel	ángel	PROPN
admet-852	102	3	cabrera	cabrera	PROPN
admet-852	102	4	-	-	PUNCT
admet-852	102	5	pérez	pérez	NOUN
admet-852	102	6	et	et	PROPN
admet-852	102	7	al	al	PROPN
admet-852	102	8	.	.	PROPN
admet-852	102	9	admet	admet	PROPN
admet-852	102	10	&	&	CCONJ
admet-852	102	11	dmpk	dmpk	PROPN
admet-852	102	12	8(3	8(3	NUM
admet-852	102	13	)	)	PUNCT
admet-852	102	14	(	(	PUNCT
admet-852	102	15	2020	2020	NUM
admet-852	102	16	)	)	PUNCT
admet-852	102	17	251	251	NUM
admet-852	102	18	-	-	SYM
admet-852	102	19	273	273	NUM
admet-852	102	20	258	258	NUM
admet-852	102	21	distinct	distinct	ADJ
admet-852	102	22	regression	regression	NOUN
admet-852	102	23	models	model	NOUN
admet-852	102	24	were	be	AUX
admet-852	102	25	developed	develop	VERB
admet-852	102	26	to	to	PART
admet-852	102	27	predict	predict	VERB
admet-852	102	28	aqueous	aqueous	ADJ
admet-852	102	29	solubility	solubility	NOUN
admet-852	102	30	for	for	ADP
admet-852	102	31	molecules	molecule	NOUN
admet-852	102	32	belonging	belong	VERB
admet-852	102	33	to	to	ADP
admet-852	102	34	separate	separate	ADJ
admet-852	102	35	class	class	NOUN
admet-852	102	36	1	1	NUM
admet-852	102	37	and	and	CCONJ
admet-852	102	38	class	class	NOUN
admet-852	102	39	2	2	NUM
admet-852	102	40	of	of	ADP
admet-852	102	41	the	the	DET
admet-852	102	42	cleaned	clean	VERB
admet-852	102	43	data	datum	NOUN
admet-852	102	44	.	.	PUNCT
admet-852	103	1	this	this	DET
admet-852	103	2	way	way	NOUN
admet-852	103	3	,	,	PUNCT
admet-852	103	4	the	the	DET
admet-852	103	5	range	range	NOUN
admet-852	103	6	of	of	ADP
admet-852	103	7	solubility	solubility	NOUN
admet-852	103	8	and	and	CCONJ
admet-852	103	9	structural	structural	ADJ
admet-852	103	10	diversity	diversity	NOUN
admet-852	103	11	was	be	AUX
admet-852	103	12	restricted	restrict	VERB
admet-852	103	13	for	for	ADP
admet-852	103	14	each	each	DET
admet-852	103	15	one	one	NUM
admet-852	103	16	of	of	ADP
admet-852	103	17	these	these	DET
admet-852	103	18	sets	set	NOUN
admet-852	103	19	.	.	PUNCT
admet-852	104	1	both	both	DET
admet-852	104	2	models	model	NOUN
admet-852	104	3	were	be	AUX
admet-852	104	4	obtained	obtain	VERB
admet-852	104	5	using	use	VERB
admet-852	104	6	the	the	DET
admet-852	104	7	tree	tree	NOUN
admet-852	104	8	ensemble	ensemble	ADJ
admet-852	104	9	learner	learner	NOUN
admet-852	104	10	(	(	PUNCT
admet-852	104	11	regression	regression	NOUN
admet-852	104	12	)	)	PUNCT
admet-852	104	13	node	node	NOUN
admet-852	104	14	and	and	CCONJ
admet-852	104	15	their	their	PRON
admet-852	104	16	performance	performance	NOUN
admet-852	104	17	was	be	AUX
admet-852	104	18	evaluated	evaluate	VERB
admet-852	104	19	using	use	VERB
admet-852	104	20	the	the	DET
admet-852	104	21	molecules	molecule	NOUN
admet-852	104	22	predicted	predict	VERB
admet-852	104	23	as	as	ADP
admet-852	104	24	class	class	NOUN
admet-852	104	25	1	1	NUM
admet-852	104	26	and	and	CCONJ
admet-852	104	27	class	class	NOUN
admet-852	104	28	2	2	NUM
admet-852	104	29	by	by	ADP
admet-852	104	30	the	the	DET
admet-852	104	31	gradient	gradient	NOUN
admet-852	104	32	boosting	boost	VERB
admet-852	104	33	method	method	NOUN
admet-852	104	34	(	(	PUNCT
admet-852	104	35	see	see	VERB
admet-852	104	36	figure	figure	NOUN
admet-852	104	37	4	4	NUM
admet-852	104	38	in	in	ADP
admet-852	104	39	the	the	DET
admet-852	104	40	results	result	NOUN
admet-852	104	41	section	section	NOUN
admet-852	104	42	)	)	PUNCT
admet-852	104	43	.	.	PUNCT
admet-852	105	1	it	it	PRON
admet-852	105	2	means	mean	VERB
admet-852	105	3	that	that	SCONJ
admet-852	105	4	new	new	ADJ
admet-852	105	5	test	test	NOUN
admet-852	105	6	compounds	compound	NOUN
admet-852	105	7	are	be	AUX
admet-852	105	8	firstly	firstly	ADV
admet-852	105	9	classified	classify	VERB
admet-852	105	10	in	in	ADP
admet-852	105	11	class	class	NOUN
admet-852	105	12	1	1	NUM
admet-852	105	13	or	or	CCONJ
admet-852	105	14	2	2	NUM
admet-852	105	15	,	,	PUNCT
admet-852	105	16	by	by	ADP
admet-852	105	17	the	the	DET
admet-852	105	18	gradient	gradient	NOUN
admet-852	105	19	boosting	boost	VERB
admet-852	105	20	method	method	NOUN
admet-852	105	21	,	,	PUNCT
admet-852	105	22	and	and	CCONJ
admet-852	105	23	then	then	ADV
admet-852	105	24	according	accord	VERB
admet-852	105	25	to	to	ADP
admet-852	105	26	this	this	DET
admet-852	105	27	classification	classification	NOUN
admet-852	105	28	,	,	PUNCT
admet-852	105	29	they	they	PRON
admet-852	105	30	are	be	AUX
admet-852	105	31	predicted	predict	VERB
admet-852	105	32	by	by	ADP
admet-852	105	33	one	one	NUM
admet-852	105	34	of	of	ADP
admet-852	105	35	the	the	DET
admet-852	105	36	two	two	NUM
admet-852	105	37	regression	regression	NOUN
admet-852	105	38	models	model	NOUN
admet-852	105	39	.	.	PUNCT
admet-852	106	1	in	in	ADP
admet-852	106	2	order	order	NOUN
admet-852	106	3	to	to	PART
admet-852	106	4	avoid	avoid	VERB
admet-852	106	5	the	the	DET
admet-852	106	6	influence	influence	NOUN
admet-852	106	7	of	of	ADP
admet-852	106	8	a	a	DET
admet-852	106	9	wrong	wrong	ADJ
admet-852	106	10	classification	classification	NOUN
admet-852	106	11	due	due	ADP
admet-852	106	12	to	to	ADP
admet-852	106	13	border	border	NOUN
admet-852	106	14	effects	effect	NOUN
admet-852	106	15	around	around	ADP
admet-852	106	16	the	the	DET
admet-852	106	17	cut	cut	VERB
admet-852	106	18	-	-	PUNCT
admet-852	106	19	off	off	ADP
admet-852	106	20	value	value	NOUN
admet-852	106	21	,	,	PUNCT
admet-852	106	22	a	a	DET
admet-852	106	23	third	third	ADJ
admet-852	106	24	regression	regression	NOUN
admet-852	106	25	model	model	NOUN
admet-852	106	26	was	be	AUX
admet-852	106	27	trained	train	VERB
admet-852	106	28	using	use	VERB
admet-852	106	29	all	all	DET
admet-852	106	30	cleaned	clean	VERB
admet-852	106	31	data	datum	NOUN
admet-852	106	32	.	.	PUNCT
admet-852	107	1	eventually	eventually	ADV
admet-852	107	2	,	,	PUNCT
admet-852	107	3	a	a	DET
admet-852	107	4	consensus	consensus	NOUN
admet-852	107	5	model	model	NOUN
admet-852	107	6	was	be	AUX
admet-852	107	7	constructed	construct	VERB
admet-852	107	8	,	,	PUNCT
admet-852	107	9	from	from	ADP
admet-852	107	10	the	the	DET
admet-852	107	11	results	result	NOUN
admet-852	107	12	of	of	ADP
admet-852	107	13	one	one	NUM
admet-852	107	14	of	of	ADP
admet-852	107	15	the	the	DET
admet-852	107	16	local	local	ADJ
admet-852	107	17	regression	regression	NOUN
admet-852	107	18	models	model	NOUN
admet-852	107	19	and	and	CCONJ
admet-852	107	20	the	the	DET
admet-852	107	21	regression	regression	NOUN
admet-852	107	22	model	model	NOUN
admet-852	107	23	trained	train	VERB
admet-852	107	24	with	with	ADP
admet-852	107	25	all	all	DET
admet-852	107	26	cleaned	clean	VERB
admet-852	107	27	data	datum	NOUN
admet-852	107	28	assuming	assume	VERB
admet-852	107	29	the	the	DET
admet-852	107	30	average	average	ADJ
admet-852	107	31	log	log	NOUN
admet-852	107	32	s	s	AUX
admet-852	107	33	estimated	estimate	VERB
admet-852	107	34	as	as	ADP
admet-852	107	35	the	the	DET
admet-852	107	36	final	final	ADJ
admet-852	107	37	value	value	NOUN
admet-852	107	38	.	.	PUNCT
admet-852	108	1	to	to	PART
admet-852	108	2	demonstrate	demonstrate	VERB
admet-852	108	3	that	that	SCONJ
admet-852	108	4	the	the	DET
admet-852	108	5	model	model	NOUN
admet-852	108	6	can	can	AUX
admet-852	108	7	incorporate	incorporate	VERB
admet-852	108	8	the	the	DET
admet-852	108	9	information	information	NOUN
admet-852	108	10	represented	represent	VERB
admet-852	108	11	by	by	ADP
admet-852	108	12	the	the	DET
admet-852	108	13	descriptors	descriptor	NOUN
admet-852	108	14	and	and	CCONJ
admet-852	108	15	relate	relate	VERB
admet-852	108	16	it	it	PRON
admet-852	108	17	to	to	ADP
admet-852	108	18	solubility	solubility	NOUN
admet-852	108	19	in	in	ADP
admet-852	108	20	the	the	DET
admet-852	108	21	training	training	NOUN
admet-852	108	22	set	set	NOUN
admet-852	108	23	,	,	PUNCT
admet-852	108	24	the	the	DET
admet-852	108	25	reliable	reliable	ADJ
admet-852	108	26	dataset	dataset	NOUN
admet-852	108	27	was	be	AUX
admet-852	108	28	used	use	VERB
admet-852	108	29	as	as	ADP
admet-852	108	30	a	a	DET
admet-852	108	31	test	test	NOUN
admet-852	108	32	set	set	NOUN
admet-852	108	33	.	.	PUNCT
admet-852	109	1	in	in	ADP
admet-852	109	2	order	order	NOUN
admet-852	109	3	to	to	PART
admet-852	109	4	increase	increase	VERB
admet-852	109	5	the	the	DET
admet-852	109	6	chemical	chemical	ADJ
admet-852	109	7	diversity	diversity	NOUN
admet-852	109	8	of	of	ADP
admet-852	109	9	the	the	DET
admet-852	109	10	training	training	NOUN
admet-852	109	11	set	set	NOUN
admet-852	109	12	and	and	CCONJ
admet-852	109	13	obtain	obtain	VERB
admet-852	109	14	a	a	DET
admet-852	109	15	better	well	ADJ
admet-852	109	16	prediction	prediction	NOUN
admet-852	109	17	of	of	ADP
admet-852	109	18	the	the	DET
admet-852	109	19	external	external	ADJ
admet-852	109	20	sets	set	NOUN
admet-852	109	21	,	,	PUNCT
admet-852	109	22	the	the	DET
admet-852	109	23	procedure	procedure	NOUN
admet-852	109	24	described	describe	VERB
admet-852	109	25	above	above	ADV
admet-852	109	26	was	be	AUX
admet-852	109	27	performed	perform	VERB
admet-852	109	28	using	use	VERB
admet-852	109	29	the	the	DET
admet-852	109	30	concatenated	concatenate	VERB
admet-852	109	31	data	datum	NOUN
admet-852	109	32	(	(	PUNCT
admet-852	109	33	reliable	reliable	ADJ
admet-852	109	34	+	+	CCONJ
admet-852	109	35	cleaned	clean	VERB
admet-852	109	36	)	)	PUNCT
admet-852	109	37	as	as	ADP
admet-852	109	38	the	the	DET
admet-852	109	39	training	training	NOUN
admet-852	109	40	set	set	NOUN
admet-852	109	41	.	.	PUNCT
admet-852	110	1	details	detail	NOUN
admet-852	110	2	on	on	ADP
admet-852	110	3	the	the	DET
admet-852	110	4	consensus	consensus	NOUN
admet-852	110	5	model	model	NOUN
admet-852	110	6	are	be	AUX
admet-852	110	7	summarized	summarize	VERB
admet-852	110	8	in	in	ADP
admet-852	110	9	figure	figure	NOUN
admet-852	110	10	4	4	NUM
admet-852	110	11	.	.	PUNCT
admet-852	111	1	additionally	additionally	ADV
admet-852	111	2	,	,	PUNCT
admet-852	111	3	a	a	DET
admet-852	111	4	classification	classification	NOUN
admet-852	111	5	model	model	NOUN
admet-852	111	6	for	for	ADP
admet-852	111	7	aqueous	aqueous	ADJ
admet-852	111	8	solubility	solubility	NOUN
admet-852	111	9	was	be	AUX
admet-852	111	10	carried	carry	VERB
admet-852	111	11	out	out	ADP
admet-852	111	12	starting	start	VERB
admet-852	111	13	from	from	ADP
admet-852	111	14	the	the	DET
admet-852	111	15	regression	regression	NOUN
admet-852	111	16	model	model	NOUN
admet-852	111	17	by	by	ADP
admet-852	111	18	thresholding	thresholde	VERB
admet-852	111	19	its	its	PRON
admet-852	111	20	output	output	NOUN
admet-852	111	21	prediction	prediction	NOUN
admet-852	111	22	(	(	PUNCT
admet-852	111	23	see	see	VERB
admet-852	111	24	table	table	NOUN
admet-852	111	25	5	5	NUM
admet-852	111	26	)	)	PUNCT
admet-852	111	27	.	.	PUNCT
admet-852	112	1	considering	consider	VERB
admet-852	112	2	that	that	SCONJ
admet-852	112	3	there	there	PRON
admet-852	112	4	is	be	VERB
admet-852	112	5	n’t	not	PART
admet-852	112	6	a	a	DET
admet-852	112	7	global	global	ADJ
admet-852	112	8	consensus	consensus	NOUN
admet-852	112	9	to	to	PART
admet-852	112	10	select	select	VERB
admet-852	112	11	the	the	DET
admet-852	112	12	cut	cut	VERB
admet-852	112	13	-	-	PUNCT
admet-852	112	14	off	off	ADP
admet-852	112	15	value	value	NOUN
admet-852	112	16	to	to	PART
admet-852	112	17	be	be	AUX
admet-852	112	18	used	use	VERB
admet-852	112	19	in	in	ADP
admet-852	112	20	a	a	DET
admet-852	112	21	binary	binary	ADJ
admet-852	112	22	classification	classification	NOUN
admet-852	112	23	of	of	ADP
admet-852	112	24	solubility	solubility	NOUN
admet-852	112	25	,	,	PUNCT
admet-852	112	26	molecules	molecule	NOUN
admet-852	112	27	with	with	ADP
admet-852	112	28	log	log	PROPN
admet-852	112	29	s	s	PART
admet-852	112	30	<	<	X
admet-852	112	31	-4	-4	INTJ
admet-852	112	32	were	be	AUX
admet-852	112	33	regarded	regard	VERB
admet-852	112	34	as	as	ADP
admet-852	112	35	insoluble	insoluble	ADJ
admet-852	112	36	in	in	ADP
admet-852	112	37	this	this	DET
admet-852	112	38	study	study	NOUN
admet-852	112	39	,	,	PUNCT
admet-852	112	40	while	while	SCONJ
admet-852	112	41	those	those	PRON
admet-852	112	42	with	with	ADP
admet-852	112	43	log	log	NOUN
admet-852	112	44	s	s	PROPN
admet-852	112	45			NUM
admet-852	112	46	-4	-4	PUNCT
admet-852	112	47	were	be	AUX
admet-852	112	48	regarded	regard	VERB
admet-852	112	49	as	as	ADP
admet-852	112	50	soluble	soluble	ADJ
admet-852	112	51	.	.	PUNCT
admet-852	113	1	similar	similar	ADJ
admet-852	113	2	cut	cut	NOUN
admet-852	113	3	-	-	PUNCT
admet-852	113	4	off	off	ADP
admet-852	113	5	values	value	NOUN
admet-852	113	6	have	have	AUX
admet-852	113	7	been	be	AUX
admet-852	113	8	reported	report	VERB
admet-852	113	9	by	by	ADP
admet-852	113	10	other	other	ADJ
admet-852	113	11	authors	author	NOUN
admet-852	113	12	[	[	X
admet-852	113	13	12,32	12,32	X
admet-852	113	14	]	]	PUNCT
admet-852	113	15	.	.	PUNCT
admet-852	114	1	to	to	PART
admet-852	114	2	assess	assess	VERB
admet-852	114	3	the	the	DET
admet-852	114	4	predictability	predictability	NOUN
admet-852	114	5	of	of	ADP
admet-852	114	6	the	the	DET
admet-852	114	7	regression	regression	NOUN
admet-852	114	8	and	and	CCONJ
admet-852	114	9	classification	classification	NOUN
admet-852	114	10	models	model	NOUN
admet-852	114	11	in	in	ADP
admet-852	114	12	this	this	DET
admet-852	114	13	study	study	NOUN
admet-852	114	14	,	,	PUNCT
admet-852	114	15	a	a	DET
admet-852	114	16	rigorous	rigorous	ADJ
admet-852	114	17	internal	internal	ADJ
admet-852	114	18	and	and	CCONJ
admet-852	114	19	external	external	ADJ
admet-852	114	20	validation	validation	NOUN
admet-852	114	21	procedure	procedure	NOUN
admet-852	114	22	was	be	AUX
admet-852	114	23	carried	carry	VERB
admet-852	114	24	out	out	ADP
admet-852	114	25	following	follow	VERB
admet-852	114	26	the	the	DET
admet-852	114	27	guidelines	guideline	NOUN
admet-852	114	28	of	of	ADP
admet-852	114	29	the	the	DET
admet-852	114	30	organization	organization	NOUN
admet-852	114	31	for	for	ADP
admet-852	114	32	economic	economic	ADJ
admet-852	114	33	co	co	NOUN
admet-852	114	34	-	-	NOUN
admet-852	114	35	operation	operation	NOUN
admet-852	114	36	and	and	CCONJ
admet-852	114	37	development	development	NOUN
admet-852	114	38	(	(	PUNCT
admet-852	114	39	oecd	oecd	PROPN
admet-852	114	40	)	)	PUNCT
admet-852	115	1	[	[	X
admet-852	115	2	33	33	NUM
admet-852	115	3	]	]	PUNCT
admet-852	115	4	.	.	PUNCT
admet-852	116	1	the	the	DET
admet-852	116	2	complete	complete	ADJ
admet-852	116	3	modeling	modeling	NOUN
admet-852	116	4	and	and	CCONJ
admet-852	116	5	assessment	assessment	NOUN
admet-852	116	6	process	process	NOUN
admet-852	116	7	was	be	AUX
admet-852	116	8	included	include	VERB
admet-852	116	9	in	in	ADP
admet-852	116	10	a	a	DET
admet-852	116	11	loop	loop	NOUN
admet-852	116	12	over	over	ADP
admet-852	116	13	five	five	NUM
admet-852	116	14	iterations	iteration	NOUN
admet-852	116	15	to	to	PART
admet-852	116	16	work	work	VERB
admet-852	116	17	out	out	ADP
admet-852	116	18	statistics	statistic	NOUN
admet-852	116	19	with	with	ADP
admet-852	116	20	a	a	DET
admet-852	116	21	view	view	NOUN
admet-852	116	22	to	to	PART
admet-852	116	23	demonstrate	demonstrate	VERB
admet-852	116	24	the	the	DET
admet-852	116	25	consistency	consistency	NOUN
admet-852	116	26	and	and	CCONJ
admet-852	116	27	robustness	robustness	NOUN
admet-852	116	28	of	of	ADP
admet-852	116	29	the	the	DET
admet-852	116	30	workflow	workflow	NOUN
admet-852	116	31	.	.	PUNCT
admet-852	117	1	to	to	PART
admet-852	117	2	analyze	analyze	VERB
admet-852	117	3	the	the	DET
admet-852	117	4	performance	performance	NOUN
admet-852	117	5	of	of	ADP
admet-852	117	6	the	the	DET
admet-852	117	7	solubility	solubility	NOUN
admet-852	117	8	regression	regression	NOUN
admet-852	117	9	models	model	NOUN
admet-852	117	10	,	,	PUNCT
admet-852	117	11	some	some	DET
admet-852	117	12	commonly	commonly	ADV
admet-852	117	13	used	use	VERB
admet-852	117	14	statistics	statistic	NOUN
admet-852	117	15	were	be	AUX
admet-852	117	16	reported	report	VERB
admet-852	117	17	,	,	PUNCT
admet-852	117	18	including	include	VERB
admet-852	117	19	the	the	DET
admet-852	117	20	regression	regression	NOUN
admet-852	117	21	coefficient	coefficient	NOUN
admet-852	117	22	of	of	ADP
admet-852	117	23	correlation	correlation	NOUN
admet-852	117	24	squared	square	VERB
admet-852	117	25	(	(	PUNCT
admet-852	117	26	r2	r2	PROPN
admet-852	117	27	)	)	PUNCT
admet-852	117	28	,	,	PUNCT
admet-852	117	29	the	the	DET
admet-852	117	30	root	root	NOUN
admet-852	117	31	mean	mean	VERB
admet-852	117	32	squared	square	VERB
admet-852	117	33	error	error	NOUN
admet-852	117	34	(	(	PUNCT
admet-852	117	35	rmse	rmse	NOUN
admet-852	117	36	)	)	PUNCT
admet-852	117	37	and	and	CCONJ
admet-852	117	38	the	the	DET
admet-852	117	39	mean	mean	ADJ
admet-852	117	40	absolute	absolute	ADJ
admet-852	117	41	error	error	NOUN
admet-852	117	42	(	(	PUNCT
admet-852	117	43	mae	mae	PROPN
admet-852	117	44	)	)	PUNCT
admet-852	117	45	.	.	PUNCT
admet-852	118	1	the	the	DET
admet-852	118	2	quality	quality	NOUN
admet-852	118	3	of	of	ADP
admet-852	118	4	the	the	DET
admet-852	118	5	classification	classification	NOUN
admet-852	118	6	model	model	NOUN
admet-852	118	7	was	be	AUX
admet-852	118	8	evaluated	evaluate	VERB
admet-852	118	9	by	by	ADP
admet-852	118	10	analyzing	analyze	VERB
admet-852	118	11	the	the	DET
admet-852	118	12	values	value	NOUN
admet-852	118	13	of	of	ADP
admet-852	118	14	specificity	specificity	NOUN
admet-852	118	15	(	(	PUNCT
admet-852	118	16	sp	sp	NOUN
admet-852	118	17	)	)	PUNCT
admet-852	118	18	,	,	PUNCT
admet-852	118	19	sensitivity	sensitivity	NOUN
admet-852	118	20	(	(	PUNCT
admet-852	118	21	se	se	ADJ
admet-852	118	22	)	)	PUNCT
admet-852	118	23	,	,	PUNCT
admet-852	118	24	precision	precision	NOUN
admet-852	118	25	(	(	PUNCT
admet-852	118	26	pr	pr	NOUN
admet-852	118	27	)	)	PUNCT
admet-852	118	28	,	,	PUNCT
admet-852	118	29	overall	overall	ADJ
admet-852	118	30	accuracy	accuracy	NOUN
admet-852	118	31	(	(	PUNCT
admet-852	118	32	oa	oa	PROPN
admet-852	118	33	)	)	PUNCT
admet-852	118	34	,	,	PUNCT
admet-852	118	35	the	the	DET
admet-852	118	36	cohen	cohen	NOUN
admet-852	118	37	's	's	PART
admet-852	118	38	kappa	kappa	ADJ
admet-852	118	39	parameters	parameter	NOUN
admet-852	118	40	and	and	CCONJ
admet-852	118	41	the	the	DET
admet-852	118	42	area	area	NOUN
admet-852	118	43	under	under	ADP
admet-852	118	44	the	the	DET
admet-852	118	45	receiver	receiver	NOUN
admet-852	118	46	operating	operate	VERB
admet-852	118	47	characteristic	characteristic	ADJ
admet-852	118	48	curve	curve	NOUN
admet-852	118	49	(	(	PUNCT
admet-852	118	50	auc	auc	NOUN
admet-852	118	51	-	-	PUNCT
admet-852	118	52	roc	roc	NOUN
admet-852	118	53	)	)	PUNCT
admet-852	118	54	.	.	PUNCT
admet-852	119	1	results	result	NOUN
admet-852	119	2	and	and	CCONJ
admet-852	119	3	discussion	discussion	NOUN
admet-852	119	4	analysis	analysis	NOUN
admet-852	119	5	of	of	ADP
admet-852	119	6	the	the	DET
admet-852	119	7	new	new	ADJ
admet-852	119	8	database	database	NOUN
admet-852	119	9	of	of	ADP
admet-852	119	10	aqueous	aqueous	ADJ
admet-852	119	11	solubility	solubility	NOUN
admet-852	119	12	a	a	DET
admet-852	119	13	new	new	ADJ
admet-852	119	14	large	large	ADJ
admet-852	119	15	and	and	CCONJ
admet-852	119	16	diverse	diverse	ADJ
admet-852	119	17	database	database	NOUN
admet-852	119	18	of	of	ADP
admet-852	119	19	aqueous	aqueous	ADJ
admet-852	119	20	solubility	solubility	NOUN
admet-852	119	21	was	be	AUX
admet-852	119	22	generated	generate	VERB
admet-852	119	23	.	.	PUNCT
admet-852	120	1	once	once	ADV
admet-852	120	2	the	the	DET
admet-852	120	3	database	database	NOUN
admet-852	120	4	was	be	AUX
admet-852	120	5	carefully	carefully	ADV
admet-852	120	6	curated	curate	VERB
admet-852	120	7	and	and	CCONJ
admet-852	120	8	tested	test	VERB
admet-852	120	9	,	,	PUNCT
admet-852	120	10	its	its	PRON
admet-852	120	11	solubility	solubility	NOUN
admet-852	120	12	values	value	NOUN
admet-852	120	13	ranged	range	VERB
admet-852	120	14	from	from	ADP
admet-852	120	15	-16	-16	PROPN
admet-852	120	16	to	to	ADP
admet-852	120	17	+	+	CCONJ
admet-852	120	18	2.1	2.1	NUM
admet-852	120	19	logs	log	NOUN
admet-852	120	20	units	unit	NOUN
admet-852	120	21	.	.	PUNCT
admet-852	121	1	however	however	ADV
admet-852	121	2	,	,	PUNCT
admet-852	121	3	the	the	DET
admet-852	121	4	quality	quality	NOUN
admet-852	121	5	of	of	ADP
admet-852	121	6	this	this	DET
admet-852	121	7	type	type	NOUN
admet-852	121	8	of	of	ADP
admet-852	121	9	database	database	NOUN
admet-852	121	10	with	with	ADP
admet-852	121	11	a	a	DET
admet-852	121	12	wide	wide	ADJ
admet-852	121	13	range	range	NOUN
admet-852	121	14	of	of	ADP
admet-852	121	15	solubility	solubility	NOUN
admet-852	121	16	has	have	AUX
admet-852	121	17	been	be	AUX
admet-852	121	18	questioned	question	VERB
admet-852	121	19	[	[	PUNCT
admet-852	121	20	34	34	NUM
admet-852	121	21	]	]	PUNCT
admet-852	121	22	.	.	PUNCT
admet-852	122	1	according	accord	VERB
admet-852	122	2	to	to	ADP
admet-852	122	3	bergström	bergström	NOUN
admet-852	122	4	and	and	CCONJ
admet-852	122	5	larsson	larsson	PROPN
admet-852	122	6	,	,	PUNCT
admet-852	122	7	the	the	DET
admet-852	122	8	determination	determination	NOUN
admet-852	122	9	of	of	ADP
admet-852	122	10	concentrations	concentration	NOUN
admet-852	122	11	of	of	ADP
admet-852	122	12	molecules	molecule	NOUN
admet-852	122	13	with	with	ADP
admet-852	122	14	log	log	PROPN
admet-852	122	15	s	s	PART
admet-852	122	16	<	<	X
admet-852	122	17	-12	-12	X
admet-852	122	18	(	(	PUNCT
admet-852	122	19	picomolar	picomolar	NOUN
admet-852	122	20	)	)	PUNCT
admet-852	122	21	requires	require	VERB
admet-852	122	22	very	very	ADV
admet-852	122	23	sensitive	sensitive	ADJ
admet-852	122	24	analytical	analytical	ADJ
admet-852	122	25	methods	method	NOUN
admet-852	122	26	,	,	PUNCT
admet-852	122	27	while	while	SCONJ
admet-852	122	28	molecules	molecule	NOUN
admet-852	122	29	with	with	ADP
admet-852	122	30	log	log	PROPN
admet-852	122	31	s	s	PROPN
admet-852	122	32	>	>	X
admet-852	122	33	+	+	NUM
admet-852	122	34	1.7	1.7	NUM
admet-852	122	35	(	(	PUNCT
admet-852	122	36	55	55	NUM
admet-852	122	37	,	,	PUNCT
admet-852	122	38	molar	molar	ADJ
admet-852	122	39	)	)	PUNCT
admet-852	122	40	means	mean	VERB
admet-852	122	41	that	that	SCONJ
admet-852	122	42	these	these	DET
admet-852	122	43	molecules	molecule	NOUN
admet-852	122	44	are	be	AUX
admet-852	122	45	more	more	ADV
admet-852	122	46	soluble	soluble	ADJ
admet-852	122	47	than	than	ADP
admet-852	122	48	the	the	DET
admet-852	122	49	water	water	NOUN
admet-852	122	50	in	in	ADP
admet-852	122	51	water	water	NOUN
admet-852	122	52	,	,	PUNCT
admet-852	122	53	so	so	CCONJ
admet-852	122	54	the	the	DET
admet-852	122	55	use	use	NOUN
admet-852	122	56	of	of	ADP
admet-852	122	57	this	this	DET
admet-852	122	58	type	type	NOUN
admet-852	122	59	of	of	ADP
admet-852	122	60	data	datum	NOUN
admet-852	122	61	in	in	ADP
admet-852	122	62	qspr	qspr	NOUN
admet-852	122	63	models	model	NOUN
admet-852	122	64	may	may	AUX
admet-852	122	65	affect	affect	VERB
admet-852	122	66	their	their	PRON
admet-852	122	67	accuracy	accuracy	NOUN
admet-852	122	68	.	.	PUNCT
admet-852	123	1	in	in	ADP
admet-852	123	2	this	this	DET
admet-852	123	3	sense	sense	NOUN
admet-852	123	4	,	,	PUNCT
admet-852	123	5	the	the	DET
admet-852	123	6	final	final	ADJ
admet-852	123	7	database	database	NOUN
admet-852	123	8	of	of	ADP
admet-852	123	9	log	log	NOUN
admet-852	123	10	s	s	PRON
admet-852	123	11	between	between	ADP
admet-852	123	12	-12	-12	NOUN
admet-852	123	13	to	to	ADP
admet-852	123	14	+1.7	+1.7	PROPN
admet-852	123	15	was	be	AUX
admet-852	123	16	composed	compose	VERB
admet-852	123	17	of	of	ADP
admet-852	123	18	12674	12674	NUM
admet-852	123	19	molecules	molecule	NOUN
admet-852	123	20	.	.	PUNCT
admet-852	124	1	the	the	DET
admet-852	124	2	statistical	statistical	ADJ
admet-852	124	3	distribution	distribution	NOUN
admet-852	124	4	on	on	ADP
admet-852	124	5	the	the	DET
admet-852	124	6	log	log	NOUN
admet-852	124	7	s	s	PART
admet-852	124	8	scale	scale	NOUN
admet-852	124	9	is	be	AUX
admet-852	124	10	close	close	ADJ
admet-852	124	11	to	to	ADP
admet-852	124	12	normal	normal	ADJ
admet-852	124	13	(	(	PUNCT
admet-852	124	14	skewness	skewness	NOUN
admet-852	124	15	=	=	SYM
admet-852	124	16	-0.57	-0.57	NOUN
admet-852	124	17	and	and	CCONJ
admet-852	124	18	excess	excess	ADJ
admet-852	124	19	kurtosis	kurtosis	NOUN
admet-852	124	20	=	=	NOUN
admet-852	124	21	0.19	0.19	NUM
admet-852	124	22	)	)	PUNCT
admet-852	124	23	and	and	CCONJ
admet-852	124	24	contains	contain	VERB
admet-852	124	25	a	a	DET
admet-852	124	26	wide	wide	ADJ
admet-852	124	27	chemical	chemical	NOUN
admet-852	124	28	diversity	diversity	NOUN
admet-852	124	29	.	.	PUNCT
admet-852	125	1	admet	admet	PROPN
admet-852	125	2	&	&	CCONJ
admet-852	125	3	dmpk	dmpk	PROPN
admet-852	125	4	8(3	8(3	NUM
admet-852	125	5	)	)	PUNCT
admet-852	125	6	(	(	PUNCT
admet-852	125	7	2020	2020	NUM
admet-852	125	8	)	)	PUNCT
admet-852	125	9	251	251	NUM
admet-852	125	10	-	-	SYM
admet-852	125	11	273	273	NUM
admet-852	125	12	in	in	ADP
admet-852	125	13	-	-	PUNCT
admet-852	125	14	silico	silico	NOUN
admet-852	125	15	solubility	solubility	NOUN
admet-852	125	16	prediction	prediction	NOUN
admet-852	125	17	with	with	ADP
admet-852	125	18	random	random	ADJ
admet-852	125	19	forest	forest	NOUN
admet-852	125	20	doi	doi	NOUN
admet-852	125	21	:	:	PUNCT
admet-852	125	22	https://dx.doi.org/10.5599/admet.852	https://dx.doi.org/10.5599/admet.852	NOUN
admet-852	125	23	259	259	NUM
admet-852	125	24	an	an	DET
admet-852	125	25	analysis	analysis	NOUN
admet-852	125	26	of	of	ADP
admet-852	125	27	the	the	DET
admet-852	125	28	dataset	dataset	NOUN
admet-852	125	29	on	on	ADP
admet-852	125	30	the	the	DET
admet-852	125	31	distribution	distribution	NOUN
admet-852	125	32	of	of	ADP
admet-852	125	33	properties	property	NOUN
admet-852	125	34	in	in	ADP
admet-852	125	35	the	the	DET
admet-852	125	36	chemical	chemical	NOUN
admet-852	125	37	space	space	NOUN
admet-852	125	38	defined	define	VERB
admet-852	125	39	by	by	ADP
admet-852	125	40	an	an	DET
admet-852	125	41	extended	extended	ADJ
admet-852	125	42	rule	rule	NOUN
admet-852	125	43	of	of	ADP
admet-852	125	44	five	five	NUM
admet-852	125	45	(	(	PUNCT
admet-852	125	46	ero5	ero5	PROPN
admet-852	125	47	)	)	PUNCT
admet-852	125	48	shows	show	VERB
admet-852	125	49	its	its	PRON
admet-852	125	50	broad	broad	ADJ
admet-852	125	51	diversity	diversity	NOUN
admet-852	125	52	and	and	CCONJ
admet-852	125	53	its	its	PRON
admet-852	125	54	potential	potential	ADJ
admet-852	125	55	use	use	NOUN
admet-852	125	56	to	to	PART
admet-852	125	57	develop	develop	VERB
admet-852	125	58	models	model	NOUN
admet-852	125	59	of	of	ADP
admet-852	125	60	solubility	solubility	NOUN
admet-852	125	61	in	in	ADP
admet-852	125	62	silico	silico	NOUN
admet-852	125	63	with	with	ADP
admet-852	125	64	application	application	NOUN
admet-852	125	65	during	during	ADP
admet-852	125	66	the	the	DET
admet-852	125	67	processes	process	NOUN
admet-852	125	68	of	of	ADP
admet-852	125	69	drug	drug	NOUN
admet-852	125	70	discovery	discovery	NOUN
admet-852	125	71	and	and	CCONJ
admet-852	125	72	development	development	NOUN
admet-852	125	73	.	.	PUNCT
admet-852	126	1	more	more	ADJ
admet-852	126	2	than	than	ADP
admet-852	126	3	99.5	99.5	NUM
admet-852	126	4	%	%	NOUN
admet-852	126	5	of	of	ADP
admet-852	126	6	all	all	DET
admet-852	126	7	molecules	molecule	NOUN
admet-852	126	8	are	be	AUX
admet-852	126	9	within	within	ADP
admet-852	126	10	the	the	DET
admet-852	126	11	property	property	NOUN
admet-852	126	12	range	range	NOUN
admet-852	126	13	:	:	PUNCT
admet-852	126	14	molecular	molecular	ADJ
admet-852	126	15	weight	weight	NOUN
admet-852	126	16	(	(	PUNCT
admet-852	126	17	mw	mw	VERB
admet-852	126	18			NOUN
admet-852	126	19	1250	1250	NUM
admet-852	126	20	g	g	PROPN
admet-852	126	21	/	/	SYM
admet-852	126	22	mol	mol	NOUN
admet-852	126	23	)	)	PUNCT
admet-852	126	24	;	;	PUNCT
admet-852	126	25	topological	topological	ADJ
admet-852	126	26	polar	polar	ADJ
admet-852	126	27	surface	surface	NOUN
admet-852	126	28	area	area	NOUN
admet-852	126	29	(	(	PUNCT
admet-852	126	30	tpsa	tpsa	NOUN
admet-852	126	31			PROPN
admet-852	126	32	250	250	NUM
admet-852	126	33	)	)	PUNCT
admet-852	126	34	;	;	PUNCT
admet-852	126	35	rotatable	rotatable	ADJ
admet-852	126	36	bonds	bond	NOUN
admet-852	126	37	(	(	PUNCT
admet-852	126	38	rbn	rbn	PROPN
admet-852	126	39			PROPN
admet-852	126	40	25	25	NUM
admet-852	126	41	)	)	PUNCT
admet-852	126	42	;	;	PUNCT
admet-852	126	43	hydrogen	hydrogen	NOUN
admet-852	126	44	bond	bond	NOUN
admet-852	126	45	donors	donor	NOUN
admet-852	126	46	(	(	PUNCT
admet-852	126	47	hbd	hbd	NOUN
admet-852	126	48			PROPN
admet-852	126	49	10	10	NUM
admet-852	126	50	)	)	PUNCT
admet-852	126	51	and	and	CCONJ
admet-852	126	52	hydrogen	hydrogen	NOUN
admet-852	126	53	bond	bond	NOUN
admet-852	126	54	acceptors	acceptor	NOUN
admet-852	126	55	(	(	PUNCT
admet-852	126	56	hba	hba	PROPN
admet-852	126	57			NOUN
admet-852	126	58	15	15	NUM
admet-852	126	59	)	)	PUNCT
admet-852	126	60	,	,	PUNCT
admet-852	126	61	and	and	CCONJ
admet-852	126	62	compounds	compound	VERB
admet-852	126	63	such	such	ADJ
admet-852	126	64	as	as	ADP
admet-852	126	65	antibiotics	antibiotic	NOUN
admet-852	126	66	,	,	PUNCT
admet-852	126	67	antifungals	antifungal	NOUN
admet-852	126	68	,	,	PUNCT
admet-852	126	69	vitamins	vitamin	NOUN
admet-852	126	70	and	and	CCONJ
admet-852	126	71	cardiac	cardiac	ADJ
admet-852	126	72	glycosides	glycoside	NOUN
admet-852	126	73	that	that	PRON
admet-852	126	74	are	be	AUX
admet-852	126	75	initially	initially	ADV
admet-852	126	76	outside	outside	ADP
admet-852	126	77	the	the	DET
admet-852	126	78	classical	classical	ADJ
admet-852	126	79	“	"	PUNCT
admet-852	126	80	rule	rule	NOUN
admet-852	126	81	of	of	ADP
admet-852	126	82	five	five	NUM
admet-852	126	83	”	"	PUNCT
admet-852	126	84	range	range	NOUN
admet-852	126	85	are	be	AUX
admet-852	126	86	included	include	VERB
admet-852	126	87	in	in	ADP
admet-852	126	88	this	this	DET
admet-852	126	89	dataset	dataset	NOUN
admet-852	126	90	.	.	PUNCT
admet-852	127	1	the	the	DET
admet-852	127	2	physicochemical	physicochemical	ADJ
admet-852	127	3	properties	property	NOUN
admet-852	127	4	of	of	ADP
admet-852	127	5	the	the	DET
admet-852	127	6	database	database	NOUN
admet-852	127	7	form	form	VERB
admet-852	127	8	a	a	DET
admet-852	127	9	reasonable	reasonable	ADJ
admet-852	127	10	oral	oral	ADJ
admet-852	127	11	druggable	druggable	ADJ
admet-852	127	12	space	space	NOUN
admet-852	127	13	[	[	X
admet-852	127	14	35	35	NUM
admet-852	127	15	]	]	PUNCT
admet-852	127	16	.	.	PUNCT
admet-852	128	1	the	the	DET
admet-852	128	2	distribution	distribution	NOUN
admet-852	128	3	of	of	ADP
admet-852	128	4	the	the	DET
admet-852	128	5	aqueous	aqueous	ADJ
admet-852	128	6	solubility	solubility	NOUN
admet-852	128	7	data	datum	NOUN
admet-852	128	8	in	in	ADP
admet-852	128	9	the	the	DET
admet-852	128	10	chemical	chemical	NOUN
admet-852	128	11	space	space	NOUN
admet-852	128	12	defined	define	VERB
admet-852	128	13	by	by	ADP
admet-852	128	14	some	some	PRON
admet-852	128	15	of	of	ADP
admet-852	128	16	these	these	DET
admet-852	128	17	molecular	molecular	ADJ
admet-852	128	18	properties	property	NOUN
admet-852	128	19	is	be	AUX
admet-852	128	20	described	describe	VERB
admet-852	128	21	in	in	ADP
admet-852	128	22	table	table	NOUN
admet-852	128	23	1	1	NUM
admet-852	128	24	and	and	CCONJ
admet-852	128	25	figure	figure	VERB
admet-852	128	26	5	5	NUM
admet-852	128	27	.	.	PUNCT
admet-852	129	1	as	as	SCONJ
admet-852	129	2	can	can	AUX
admet-852	129	3	be	be	AUX
admet-852	129	4	seen	see	VERB
admet-852	129	5	,	,	PUNCT
admet-852	129	6	properties	property	NOUN
admet-852	129	7	such	such	ADJ
admet-852	129	8	as	as	ADP
admet-852	129	9	mw	mw	PROPN
admet-852	129	10	,	,	PUNCT
admet-852	129	11	tpsa	tpsa	PROPN
admet-852	129	12	,	,	PUNCT
admet-852	129	13	rbn	rbn	PROPN
admet-852	129	14	and	and	CCONJ
admet-852	129	15	alogp	alogp	NOUN
admet-852	129	16	show	show	VERB
admet-852	129	17	clear	clear	ADJ
admet-852	129	18	trends	trend	NOUN
admet-852	129	19	with	with	ADP
admet-852	129	20	experimental	experimental	ADJ
admet-852	129	21	solubility	solubility	NOUN
admet-852	129	22	values	value	NOUN
admet-852	129	23	.	.	PUNCT
admet-852	130	1	the	the	DET
admet-852	130	2	best	good	ADJ
admet-852	130	3	correlation	correlation	NOUN
admet-852	130	4	was	be	AUX
admet-852	130	5	achieved	achieve	VERB
admet-852	130	6	with	with	ADP
admet-852	130	7	the	the	DET
admet-852	130	8	alogp	alogp	NOUN
admet-852	130	9	descriptor	descriptor	NOUN
admet-852	130	10	(	(	PUNCT
admet-852	130	11	r2=0.59	r2=0.59	NOUN
admet-852	130	12	)	)	PUNCT
admet-852	130	13	,	,	PUNCT
admet-852	130	14	where	where	SCONJ
admet-852	130	15	a	a	DET
admet-852	130	16	lower	low	ADJ
admet-852	130	17	dispersion	dispersion	NOUN
admet-852	130	18	of	of	ADP
admet-852	130	19	this	this	DET
admet-852	130	20	variable	variable	NOUN
admet-852	130	21	appears	appear	VERB
admet-852	130	22	in	in	ADP
admet-852	130	23	the	the	DET
admet-852	130	24	range	range	NOUN
admet-852	130	25	of	of	ADP
admet-852	130	26	best	good	ADJ
admet-852	130	27	solubility	solubility	NOUN
admet-852	130	28	values	value	NOUN
admet-852	130	29	(	(	PUNCT
admet-852	130	30	-5	-5	INTJ
admet-852	130	31	<	<	X
admet-852	130	32	log	log	NOUN
admet-852	130	33	s	s	X
admet-852	130	34	<	<	X
admet-852	130	35	0	0	NUM
admet-852	130	36	)	)	PUNCT
admet-852	130	37	.	.	PUNCT
admet-852	131	1	outside	outside	ADP
admet-852	131	2	this	this	DET
admet-852	131	3	range	range	NOUN
admet-852	131	4	there	there	PRON
admet-852	131	5	is	be	VERB
admet-852	131	6	an	an	DET
admet-852	131	7	evident	evident	ADJ
admet-852	131	8	nonlinear	nonlinear	ADJ
admet-852	131	9	correlation	correlation	NOUN
admet-852	131	10	that	that	PRON
admet-852	131	11	appears	appear	VERB
admet-852	131	12	for	for	ADP
admet-852	131	13	molecules	molecule	NOUN
admet-852	131	14	with	with	ADP
admet-852	131	15	high	high	ADJ
admet-852	131	16	solubility	solubility	NOUN
admet-852	131	17	,	,	PUNCT
admet-852	131	18	very	very	ADV
admet-852	131	19	low	low	ADJ
admet-852	131	20	alogp	alogp	NOUN
admet-852	131	21	and	and	CCONJ
admet-852	131	22	high	high	ADJ
admet-852	131	23	tpsa	tpsa	NOUN
admet-852	131	24	values	value	NOUN
admet-852	131	25	(	(	PUNCT
admet-852	131	26	e.g.	e.g.	ADV
admet-852	131	27	cyclodextrins	cyclodextrin	NOUN
admet-852	131	28	,	,	PUNCT
admet-852	131	29	amikacins	amikacin	NOUN
admet-852	131	30	,	,	PUNCT
admet-852	131	31	sugars	sugar	NOUN
admet-852	131	32	,	,	PUNCT
admet-852	131	33	etc	etc	X
admet-852	131	34	.	.	X
admet-852	131	35	)	)	PUNCT
admet-852	132	1	and	and	CCONJ
admet-852	132	2	molecules	molecule	NOUN
admet-852	132	3	with	with	ADP
admet-852	132	4	very	very	ADV
admet-852	132	5	poor	poor	ADJ
admet-852	132	6	solubility	solubility	NOUN
admet-852	132	7	with	with	ADP
admet-852	132	8	extremely	extremely	ADV
admet-852	132	9	high	high	ADJ
admet-852	132	10	alogp	alogp	NOUN
admet-852	132	11	values	value	NOUN
admet-852	132	12	,	,	PUNCT
admet-852	132	13	high	high	ADJ
admet-852	132	14	number	number	NOUN
admet-852	132	15	of	of	ADP
admet-852	132	16	rbn	rbn	PROPN
admet-852	132	17	and	and	CCONJ
admet-852	132	18	large	large	ADJ
admet-852	132	19	mw	mw	NOUN
admet-852	132	20	(	(	PUNCT
admet-852	132	21	mainly	mainly	ADV
admet-852	132	22	molecules	molecule	NOUN
admet-852	132	23	with	with	ADP
admet-852	132	24	large	large	ADJ
admet-852	132	25	aliphatic	aliphatic	ADJ
admet-852	132	26	chains	chain	NOUN
admet-852	132	27	)	)	PUNCT
admet-852	132	28	.	.	PUNCT
admet-852	133	1	these	these	DET
admet-852	133	2	results	result	NOUN
admet-852	133	3	are	be	AUX
admet-852	133	4	justified	justify	VERB
admet-852	133	5	because	because	SCONJ
admet-852	133	6	it	it	PRON
admet-852	133	7	is	be	AUX
admet-852	133	8	a	a	DET
admet-852	133	9	composite	composite	ADJ
admet-852	133	10	variable	variable	NOUN
admet-852	133	11	related	relate	VERB
admet-852	133	12	to	to	ADP
admet-852	133	13	steric	steric	ADJ
admet-852	133	14	and	and	CCONJ
admet-852	133	15	h	h	NOUN
admet-852	133	16	-	-	PUNCT
admet-852	133	17	bonding	bond	VERB
admet-852	133	18	interactions	interaction	NOUN
admet-852	134	1	[	[	X
admet-852	134	2	36	36	NUM
admet-852	134	3	]	]	PUNCT
admet-852	134	4	,	,	PUNCT
admet-852	134	5	which	which	PRON
admet-852	134	6	are	be	AUX
admet-852	134	7	quite	quite	ADV
admet-852	134	8	important	important	ADJ
admet-852	134	9	in	in	ADP
admet-852	134	10	the	the	DET
admet-852	134	11	solubility	solubility	NOUN
admet-852	134	12	of	of	ADP
admet-852	134	13	liquids	liquid	NOUN
admet-852	134	14	and	and	CCONJ
admet-852	134	15	solid	solid	ADJ
admet-852	134	16	crystalline	crystalline	ADJ
admet-852	134	17	molecules	molecule	NOUN
admet-852	134	18	.	.	PUNCT
admet-852	135	1	the	the	DET
admet-852	135	2	database	database	NOUN
admet-852	135	3	was	be	AUX
admet-852	135	4	also	also	ADV
admet-852	135	5	analysed	analyse	VERB
admet-852	135	6	in	in	ADP
admet-852	135	7	terms	term	NOUN
admet-852	135	8	of	of	ADP
admet-852	135	9	the	the	DET
admet-852	135	10	quality	quality	NOUN
admet-852	135	11	of	of	ADP
admet-852	135	12	the	the	DET
admet-852	135	13	solubility	solubility	NOUN
admet-852	135	14	data	datum	NOUN
admet-852	135	15	.	.	PUNCT
admet-852	136	1	in	in	ADP
admet-852	136	2	this	this	DET
admet-852	136	3	sense	sense	NOUN
admet-852	136	4	,	,	PUNCT
admet-852	136	5	1839	1839	NUM
admet-852	136	6	molecules	molecule	NOUN
admet-852	136	7	had	have	AUX
admet-852	136	8	reliable	reliable	ADJ
admet-852	136	9	experimental	experimental	ADJ
admet-852	136	10	data	datum	NOUN
admet-852	136	11	(	(	PUNCT
admet-852	136	12	solubility	solubility	NOUN
admet-852	136	13	std	std	VERB
admet-852	136	14			NOUN
admet-852	136	15	1	1	NUM
admet-852	136	16	)	)	PUNCT
admet-852	136	17	and	and	CCONJ
admet-852	136	18	it	it	PRON
admet-852	136	19	was	be	AUX
admet-852	136	20	called	call	VERB
admet-852	136	21	the	the	DET
admet-852	136	22	reliable	reliable	ADJ
admet-852	136	23	dataset	dataset	NOUN
admet-852	136	24	.	.	PUNCT
admet-852	137	1	of	of	ADP
admet-852	137	2	the	the	DET
admet-852	137	3	remaining	remain	VERB
admet-852	137	4	molecules	molecule	NOUN
admet-852	137	5	,	,	PUNCT
admet-852	137	6	with	with	ADP
admet-852	137	7	high	high	ADJ
admet-852	137	8	variability	variability	NOUN
admet-852	137	9	data	datum	NOUN
admet-852	137	10	(	(	PUNCT
admet-852	137	11	solubility	solubility	NOUN
admet-852	137	12	std	std	X
admet-852	137	13	>	>	X
admet-852	137	14	1	1	NUM
admet-852	137	15	)	)	PUNCT
admet-852	137	16	,	,	PUNCT
admet-852	137	17	a	a	DET
admet-852	137	18	recursive	recursive	ADJ
admet-852	137	19	cleaning	cleaning	NOUN
admet-852	137	20	procedure	procedure	NOUN
admet-852	137	21	was	be	AUX
admet-852	137	22	able	able	ADJ
admet-852	137	23	to	to	PART
admet-852	137	24	identify	identify	VERB
admet-852	137	25	250	250	NUM
admet-852	137	26	molecules	molecule	NOUN
admet-852	137	27	with	with	ADP
admet-852	137	28	unreliable	unreliable	ADJ
admet-852	137	29	solubility	solubility	NOUN
admet-852	137	30	data	datum	NOUN
admet-852	137	31	(	(	PUNCT
admet-852	137	32	in	in	ADP
admet-852	137	33	average	average	ADJ
admet-852	137	34	after	after	ADP
admet-852	137	35	running	run	VERB
admet-852	137	36	statistics	statistic	NOUN
admet-852	137	37	of	of	ADP
admet-852	137	38	five	five	NUM
admet-852	137	39	iterations	iteration	NOUN
admet-852	137	40	on	on	ADP
admet-852	137	41	the	the	DET
admet-852	137	42	whole	whole	ADJ
admet-852	137	43	process	process	NOUN
admet-852	137	44	)	)	PUNCT
admet-852	137	45	and	and	CCONJ
admet-852	137	46	10592	10592	NUM
admet-852	137	47	molecules	molecule	NOUN
admet-852	137	48	formed	form	VERB
admet-852	137	49	the	the	DET
admet-852	137	50	cleaned	clean	VERB
admet-852	137	51	dataset	dataset	NOUN
admet-852	137	52	.	.	PUNCT
admet-852	138	1	both	both	DET
admet-852	138	2	datasets	dataset	NOUN
admet-852	138	3	were	be	AUX
admet-852	138	4	concatenated	concatenate	VERB
admet-852	138	5	(	(	PUNCT
admet-852	138	6	12431	12431	NUM
admet-852	138	7	molecules	molecule	NOUN
admet-852	138	8	)	)	PUNCT
admet-852	138	9	and	and	CCONJ
admet-852	138	10	were	be	AUX
admet-852	138	11	used	use	VERB
admet-852	138	12	to	to	PART
admet-852	138	13	develop	develop	VERB
admet-852	138	14	the	the	DET
admet-852	138	15	regression	regression	NOUN
admet-852	138	16	and	and	CCONJ
admet-852	138	17	classification	classification	NOUN
admet-852	138	18	models	model	NOUN
admet-852	138	19	of	of	ADP
admet-852	138	20	aqueous	aqueous	ADJ
admet-852	138	21	solubility	solubility	NOUN
admet-852	138	22	for	for	ADP
admet-852	138	23	external	external	ADJ
admet-852	138	24	datasets	dataset	NOUN
admet-852	138	25	.	.	PUNCT
admet-852	139	1	table	table	NOUN
admet-852	139	2	1	1	NUM
admet-852	139	3	.	.	PUNCT
admet-852	140	1	distribution	distribution	NOUN
admet-852	140	2	of	of	ADP
admet-852	140	3	aqueous	aqueous	ADJ
admet-852	140	4	solubility	solubility	NOUN
admet-852	140	5	data	datum	NOUN
admet-852	140	6	in	in	ADP
admet-852	140	7	the	the	DET
admet-852	140	8	chemical	chemical	NOUN
admet-852	140	9	space	space	NOUN
admet-852	140	10	defined	define	VERB
admet-852	140	11	by	by	ADP
admet-852	140	12	six	six	NUM
admet-852	140	13	molecular	molecular	ADJ
admet-852	140	14	properties	property	NOUN
admet-852	140	15	solubility	solubility	NOUN
admet-852	140	16	class	class	NOUN
admet-852	140	17	physicochemical	physicochemical	ADJ
admet-852	140	18	descriptor	descriptor	NOUN
admet-852	140	19	log	log	NOUN
admet-852	140	20	s	s	PROPN
admet-852	140	21			NUM
admet-852	140	22	0	0	NUM
admet-852	140	23	(	(	PUNCT
admet-852	140	24	highly	highly	ADV
admet-852	140	25	soluble	soluble	ADJ
admet-852	140	26	)	)	PUNCT
admet-852	140	27	log	log	NOUN
admet-852	140	28	s	s	NOUN
admet-852	140	29	<	<	X
admet-852	140	30	0	0	PUNCT
admet-852	141	1	and	and	CCONJ
admet-852	141	2	log	log	NOUN
admet-852	141	3	s	s	PROPN
admet-852	141	4			NUM
admet-852	141	5	-2	-2	PUNCT
admet-852	141	6	(	(	PUNCT
admet-852	141	7	soluble	soluble	ADJ
admet-852	141	8	)	)	PUNCT
admet-852	141	9	log	log	NOUN
admet-852	141	10	s	s	NOUN
admet-852	141	11	<	<	X
admet-852	141	12	-2	-2	NOUN
admet-852	141	13	and	and	CCONJ
admet-852	141	14	log	log	VERB
admet-852	141	15	s	s	PROPN
admet-852	141	16			NUM
admet-852	141	17	-4	-4	PUNCT
admet-852	141	18	(	(	PUNCT
admet-852	141	19	slightly	slightly	ADV
admet-852	141	20	soluble	soluble	ADJ
admet-852	141	21	)	)	PUNCT
admet-852	141	22	log	log	NOUN
admet-852	141	23	s	s	NOUN
admet-852	141	24	<	<	X
admet-852	141	25	-4	-4	INTJ
admet-852	141	26	(	(	PUNCT
admet-852	141	27	insoluble	insoluble	ADJ
admet-852	141	28	)	)	PUNCT
admet-852	141	29	mw	mw	X
admet-852	142	1	mean	mean	VERB
admet-852	142	2	(	(	PUNCT
admet-852	142	3	std	std	PROPN
admet-852	142	4	)	)	PUNCT
admet-852	142	5	159.0	159.0	NUM
admet-852	142	6	(	(	PUNCT
admet-852	142	7	95.3	95.3	NUM
admet-852	142	8	)	)	PUNCT
admet-852	142	9	191.2	191.2	NUM
admet-852	142	10	(	(	PUNCT
admet-852	142	11	83.5	83.5	NUM
admet-852	142	12	)	)	PUNCT
admet-852	142	13	249.5	249.5	NUM
admet-852	142	14	(	(	PUNCT
admet-852	142	15	89.00	89.00	NUM
admet-852	142	16	)	)	PUNCT
admet-852	142	17	348.7	348.7	NUM
admet-852	142	18	(	(	PUNCT
admet-852	142	19	134.4	134.4	NUM
admet-852	142	20	)	)	PUNCT
admet-852	142	21	tpsa	tpsa	NOUN
admet-852	142	22	mean	mean	VERB
admet-852	142	23	(	(	PUNCT
admet-852	142	24	std	std	NOUN
admet-852	142	25	)	)	PUNCT
admet-852	142	26	62.4	62.4	NUM
admet-852	142	27	(	(	PUNCT
admet-852	142	28	51.5	51.5	NUM
admet-852	142	29	)	)	PUNCT
admet-852	142	30	57.7	57.7	NUM
admet-852	142	31	(	(	PUNCT
admet-852	142	32	40.1	40.1	NUM
admet-852	142	33	)	)	PUNCT
admet-852	142	34	58.1	58.1	NUM
admet-852	142	35	(	(	PUNCT
admet-852	142	36	38.1	38.1	NUM
admet-852	142	37	)	)	PUNCT
admet-852	142	38	51.1	51.1	NUM
admet-852	142	39	(	(	PUNCT
admet-852	142	40	43.9	43.9	NUM
admet-852	142	41	)	)	PUNCT
admet-852	142	42	alogp	alogp	NOUN
admet-852	142	43	mean	mean	NOUN
admet-852	142	44	(	(	PUNCT
admet-852	142	45	std	std	NOUN
admet-852	142	46	)	)	PUNCT
admet-852	142	47	-0.3	-0.3	PROPN
admet-852	142	48	(	(	PUNCT
admet-852	142	49	1.5	1.5	NUM
admet-852	142	50	)	)	PUNCT
admet-852	142	51	1.0	1.0	NUM
admet-852	142	52	(	(	PUNCT
admet-852	142	53	1.2	1.2	NUM
admet-852	142	54	)	)	PUNCT
admet-852	142	55	2.2	2.2	NUM
admet-852	142	56	(	(	PUNCT
admet-852	142	57	1.2	1.2	NUM
admet-852	142	58	)	)	PUNCT
admet-852	142	59	4.7	4.7	NUM
admet-852	142	60	(	(	PUNCT
admet-852	142	61	2.5	2.5	NUM
admet-852	142	62	)	)	PUNCT
admet-852	142	63	rbn	rbn	PROPN
admet-852	142	64	mean	mean	VERB
admet-852	142	65	(	(	PUNCT
admet-852	142	66	std	std	NOUN
admet-852	142	67	)	)	PUNCT
admet-852	142	68	2.8	2.8	NUM
admet-852	142	69	(	(	PUNCT
admet-852	142	70	3.1	3.1	NUM
admet-852	142	71	)	)	SYM
admet-852	142	72	2.9	2.9	NUM
admet-852	142	73	(	(	PUNCT
admet-852	142	74	2.7	2.7	NUM
admet-852	142	75	)	)	PUNCT
admet-852	142	76	4.0	4.0	NUM
admet-852	142	77	(	(	PUNCT
admet-852	142	78	3.3	3.3	NUM
admet-852	142	79	)	)	PUNCT
admet-852	142	80	6.0	6.0	NUM
admet-852	142	81	(	(	PUNCT
admet-852	142	82	6.6	6.6	NUM
admet-852	142	83	)	)	PUNCT
admet-852	142	84	hbd	hbd	NOUN
admet-852	142	85	mean	mean	NOUN
admet-852	142	86	(	(	PUNCT
admet-852	142	87	std	std	PROPN
admet-852	142	88	)	)	PUNCT
admet-852	142	89	1.8	1.8	NUM
admet-852	142	90	(	(	PUNCT
admet-852	142	91	2.1	2.1	NUM
admet-852	142	92	)	)	PUNCT
admet-852	142	93	1.3	1.3	NUM
admet-852	142	94	(	(	PUNCT
admet-852	142	95	1.4	1.4	NUM
admet-852	142	96	)	)	PUNCT
admet-852	142	97	1.1	1.1	NUM
admet-852	142	98	(	(	PUNCT
admet-852	142	99	1.2	1.2	NUM
admet-852	142	100	)	)	PUNCT
admet-852	142	101	0.8	0.8	NUM
admet-852	142	102	(	(	PUNCT
admet-852	142	103	1.2	1.2	NUM
admet-852	142	104	)	)	PUNCT
admet-852	142	105	hba	hba	NOUN
admet-852	142	106	mean	mean	NOUN
admet-852	142	107	(	(	PUNCT
admet-852	142	108	std	std	NOUN
admet-852	142	109	)	)	PUNCT
admet-852	142	110	3.5	3.5	NUM
admet-852	142	111	(	(	PUNCT
admet-852	142	112	2.8	2.8	NUM
admet-852	142	113	)	)	PUNCT
admet-852	142	114	3.3	3.3	NUM
admet-852	142	115	(	(	PUNCT
admet-852	142	116	2.3	2.3	NUM
admet-852	142	117	)	)	PUNCT
admet-852	142	118	3.5	3.5	NUM
admet-852	142	119	(	(	PUNCT
admet-852	142	120	2.2	2.2	NUM
admet-852	142	121	)	)	PUNCT
admet-852	142	122	3.5	3.5	NUM
admet-852	142	123	(	(	PUNCT
admet-852	142	124	2.7	2.7	NUM
admet-852	142	125	)	)	PUNCT
admet-852	142	126	n.	n.	NOUN
admet-852	142	127	compounds	compound	VERB
admet-852	142	128	924	924	NUM
admet-852	142	129	3519	3519	NUM
admet-852	142	130	4710	4710	NUM
admet-852	142	131	3521	3521	NUM
admet-852	142	132	%	%	NOUN
admet-852	142	133	of	of	ADP
admet-852	142	134	data	datum	NOUN
admet-852	142	135	7	7	NUM
admet-852	142	136	28	28	NUM
admet-852	142	137	37	37	NUM
admet-852	142	138	28	28	NUM
admet-852	142	139	https://dx.doi.org/10.5599/admet.852	https://dx.doi.org/10.5599/admet.852	PROPN
admet-852	143	1	miguel	miguel	PROPN
admet-852	143	2	ángel	ángel	PROPN
admet-852	143	3	cabrera	cabrera	PROPN
admet-852	143	4	-	-	PUNCT
admet-852	143	5	pérez	pérez	NOUN
admet-852	143	6	et	et	PROPN
admet-852	143	7	al	al	PROPN
admet-852	143	8	.	.	PROPN
admet-852	143	9	admet	admet	PROPN
admet-852	143	10	&	&	CCONJ
admet-852	143	11	dmpk	dmpk	PROPN
admet-852	143	12	8(3	8(3	NUM
admet-852	143	13	)	)	PUNCT
admet-852	143	14	(	(	PUNCT
admet-852	143	15	2020	2020	NUM
admet-852	143	16	)	)	PUNCT
admet-852	143	17	251	251	NUM
admet-852	143	18	-	-	SYM
admet-852	143	19	273	273	NUM
admet-852	143	20	260	260	NUM
admet-852	143	21	figure	figure	NOUN
admet-852	143	22	4	4	NUM
admet-852	143	23	.	.	PUNCT
admet-852	143	24	schematic	schematic	ADJ
admet-852	143	25	description	description	NOUN
admet-852	143	26	of	of	ADP
admet-852	143	27	the	the	DET
admet-852	143	28	modeling	modeling	NOUN
admet-852	143	29	protocol	protocol	NOUN
admet-852	143	30	recursive	recursive	ADJ
admet-852	143	31	variable	variable	NOUN
admet-852	143	32	and	and	CCONJ
admet-852	143	33	data	datum	NOUN
admet-852	143	34	selection	selection	NOUN
admet-852	143	35	variable	variable	ADJ
admet-852	143	36	selection	selection	NOUN
admet-852	143	37	by	by	ADP
admet-852	143	38	correlation	correlation	NOUN
admet-852	143	39	is	be	AUX
admet-852	143	40	normally	normally	ADV
admet-852	143	41	achieved	achieve	VERB
admet-852	143	42	as	as	SCONJ
admet-852	143	43	follows	follow	VERB
admet-852	143	44	:	:	PUNCT
admet-852	143	45	for	for	ADP
admet-852	143	46	each	each	DET
admet-852	143	47	candidate	candidate	NOUN
admet-852	143	48	variable	variable	NOUN
admet-852	143	49	,	,	PUNCT
admet-852	143	50	the	the	DET
admet-852	143	51	count	count	NOUN
admet-852	143	52	of	of	ADP
admet-852	143	53	correlated	correlate	VERB
admet-852	143	54	variables	variable	NOUN
admet-852	143	55	is	be	AUX
admet-852	143	56	determined	determine	VERB
admet-852	143	57	given	give	VERB
admet-852	143	58	a	a	DET
admet-852	143	59	threshold	threshold	NOUN
admet-852	143	60	value	value	NOUN
admet-852	143	61	for	for	ADP
admet-852	143	62	the	the	DET
admet-852	143	63	correlation	correlation	NOUN
admet-852	143	64	coefficient	coefficient	NOUN
admet-852	143	65	.	.	PUNCT
admet-852	144	1	the	the	DET
admet-852	144	2	variable	variable	NOUN
admet-852	144	3	with	with	ADP
admet-852	144	4	the	the	DET
admet-852	144	5	highest	high	ADJ
admet-852	144	6	number	number	NOUN
admet-852	144	7	of	of	ADP
admet-852	144	8	correlated	correlate	VERB
admet-852	144	9	variables	variable	NOUN
admet-852	144	10	is	be	AUX
admet-852	144	11	kept	keep	VERB
admet-852	144	12	and	and	CCONJ
admet-852	144	13	all	all	DET
admet-852	144	14	its	its	PRON
admet-852	144	15	correlated	correlate	VERB
admet-852	144	16	variables	variable	NOUN
admet-852	144	17	are	be	AUX
admet-852	144	18	filtered	filter	VERB
admet-852	144	19	out	out	ADP
admet-852	144	20	.	.	PUNCT
admet-852	145	1	this	this	DET
admet-852	145	2	procedure	procedure	NOUN
admet-852	145	3	is	be	AUX
admet-852	145	4	repeated	repeat	VERB
admet-852	145	5	until	until	SCONJ
admet-852	145	6	no	no	PRON
admet-852	145	7	more	more	ADJ
admet-852	145	8	variables	variable	NOUN
admet-852	145	9	can	can	AUX
admet-852	145	10	be	be	AUX
admet-852	145	11	identified	identify	VERB
admet-852	145	12	.	.	PUNCT
admet-852	146	1	this	this	DET
admet-852	146	2	classical	classical	ADJ
admet-852	146	3	procedure	procedure	NOUN
admet-852	146	4	of	of	ADP
admet-852	146	5	variable	variable	ADJ
admet-852	146	6	selection	selection	NOUN
admet-852	146	7	by	by	ADP
admet-852	146	8	correlation	correlation	NOUN
admet-852	146	9	is	be	AUX
admet-852	146	10	made	make	VERB
admet-852	146	11	blindly	blindly	ADV
admet-852	146	12	without	without	ADP
admet-852	146	13	considering	consider	VERB
admet-852	146	14	the	the	DET
admet-852	146	15	relevance	relevance	NOUN
admet-852	146	16	of	of	ADP
admet-852	146	17	every	every	DET
admet-852	146	18	variable	variable	NOUN
admet-852	146	19	with	with	ADP
admet-852	146	20	respect	respect	NOUN
admet-852	146	21	to	to	ADP
admet-852	146	22	the	the	DET
admet-852	146	23	variable	variable	NOUN
admet-852	146	24	being	be	AUX
admet-852	146	25	predicted	predict	VERB
admet-852	146	26	,	,	PUNCT
admet-852	146	27	in	in	ADP
admet-852	146	28	this	this	DET
admet-852	146	29	case	case	NOUN
admet-852	146	30	solubility	solubility	NOUN
admet-852	146	31	.	.	PUNCT
admet-852	147	1	this	this	DET
admet-852	147	2	unsupervised	unsupervised	ADJ
admet-852	147	3	strategy	strategy	NOUN
admet-852	147	4	may	may	AUX
admet-852	147	5	lead	lead	VERB
admet-852	147	6	to	to	ADP
admet-852	147	7	the	the	DET
admet-852	147	8	elimination	elimination	NOUN
admet-852	147	9	of	of	ADP
admet-852	147	10	variables	variable	NOUN
admet-852	147	11	which	which	PRON
admet-852	147	12	would	would	AUX
admet-852	147	13	have	have	AUX
admet-852	147	14	been	be	AUX
admet-852	147	15	selected	select	VERB
admet-852	147	16	as	as	ADP
admet-852	147	17	the	the	DET
admet-852	147	18	most	most	ADV
admet-852	147	19	relevant	relevant	ADJ
admet-852	147	20	during	during	ADP
admet-852	147	21	the	the	DET
admet-852	147	22	construction	construction	NOUN
admet-852	147	23	of	of	ADP
admet-852	147	24	a	a	DET
admet-852	147	25	decision	decision	NOUN
admet-852	147	26	tree	tree	NOUN
admet-852	147	27	model	model	NOUN
admet-852	147	28	or	or	CCONJ
admet-852	147	29	more	more	ADV
admet-852	147	30	generally	generally	ADV
admet-852	147	31	,	,	PUNCT
admet-852	147	32	of	of	ADP
admet-852	147	33	an	an	DET
admet-852	147	34	ensemble	ensemble	NOUN
admet-852	147	35	of	of	ADP
admet-852	147	36	trees	tree	NOUN
admet-852	147	37	.	.	PUNCT
admet-852	148	1	in	in	ADP
admet-852	148	2	this	this	DET
admet-852	148	3	work	work	NOUN
admet-852	148	4	,	,	PUNCT
admet-852	148	5	we	we	PRON
admet-852	148	6	develop	develop	VERB
admet-852	148	7	an	an	DET
admet-852	148	8	alternative	alternative	ADJ
admet-852	148	9	and	and	CCONJ
admet-852	148	10	new	new	ADJ
admet-852	148	11	procedure	procedure	NOUN
admet-852	148	12	for	for	ADP
admet-852	148	13	the	the	DET
admet-852	148	14	supervised	supervised	ADJ
admet-852	148	15	selection	selection	NOUN
admet-852	148	16	of	of	ADP
admet-852	148	17	variables	variable	NOUN
admet-852	148	18	using	use	VERB
admet-852	148	19	a	a	DET
admet-852	148	20	recursive	recursive	ADJ
admet-852	148	21	method	method	NOUN
admet-852	148	22	based	base	VERB
admet-852	148	23	on	on	ADP
admet-852	148	24	a	a	DET
admet-852	148	25	rf	rf	NOUN
admet-852	148	26	where	where	SCONJ
admet-852	148	27	we	we	PRON
admet-852	148	28	favor	favor	VERB
admet-852	148	29	the	the	DET
admet-852	148	30	variables	variable	NOUN
admet-852	148	31	which	which	PRON
admet-852	148	32	are	be	AUX
admet-852	148	33	the	the	DET
admet-852	148	34	most	most	ADV
admet-852	148	35	explanatory	explanatory	ADJ
admet-852	148	36	to	to	ADP
admet-852	148	37	the	the	DET
admet-852	148	38	variable	variable	NOUN
admet-852	148	39	being	be	AUX
admet-852	148	40	predicted	predict	VERB
admet-852	148	41	,	,	PUNCT
admet-852	148	42	in	in	ADP
admet-852	148	43	this	this	DET
admet-852	148	44	case	case	NOUN
admet-852	148	45	solubility	solubility	NOUN
admet-852	148	46	,	,	PUNCT
admet-852	148	47	as	as	SCONJ
admet-852	148	48	shown	show	VERB
admet-852	148	49	in	in	ADP
admet-852	148	50	figure	figure	NOUN
admet-852	148	51	2	2	NUM
admet-852	148	52	.	.	PUNCT
admet-852	149	1	among	among	ADP
admet-852	149	2	more	more	ADJ
admet-852	149	3	than	than	ADP
admet-852	149	4	1400	1400	NUM
admet-852	149	5	molecular	molecular	ADJ
admet-852	149	6	descriptors	descriptor	NOUN
admet-852	149	7	,	,	PUNCT
admet-852	149	8	the	the	DET
admet-852	149	9	procedure	procedure	NOUN
admet-852	149	10	identified	identify	VERB
admet-852	149	11	in	in	ADP
admet-852	149	12	each	each	PRON
admet-852	149	13	of	of	ADP
admet-852	149	14	the	the	DET
admet-852	149	15	five	five	NUM
admet-852	149	16	statistical	statistical	ADJ
admet-852	149	17	iterations	iteration	NOUN
admet-852	149	18	an	an	DET
admet-852	149	19	average	average	NOUN
admet-852	149	20	of	of	ADP
admet-852	149	21	65	65	NUM
admet-852	149	22	most	most	ADV
admet-852	149	23	significant	significant	ADJ
admet-852	149	24	variables	variable	NOUN
admet-852	149	25	and	and	CCONJ
admet-852	149	26	calculated	calculate	VERB
admet-852	149	27	the	the	DET
admet-852	149	28	number	number	NOUN
admet-852	149	29	of	of	ADP
admet-852	149	30	occurrences	occurrence	NOUN
admet-852	149	31	per	per	ADP
admet-852	149	32	variable	variable	NOUN
admet-852	149	33	,	,	PUNCT
admet-852	149	34	which	which	PRON
admet-852	149	35	allows	allow	VERB
admet-852	149	36	categorizing	categorize	VERB
admet-852	149	37	their	their	PRON
admet-852	149	38	final	final	ADJ
admet-852	149	39	relevance	relevance	NOUN
admet-852	149	40	.	.	PUNCT
admet-852	150	1	after	after	ADP
admet-852	150	2	completing	complete	VERB
admet-852	150	3	the	the	DET
admet-852	150	4	statistics	statistic	NOUN
admet-852	150	5	of	of	ADP
admet-852	150	6	five	five	NUM
admet-852	150	7	iterations	iteration	NOUN
admet-852	150	8	,	,	PUNCT
admet-852	150	9	138	138	NUM
admet-852	150	10	most	most	ADV
admet-852	150	11	important	important	ADJ
admet-852	150	12	descriptors	descriptor	NOUN
admet-852	150	13	were	be	AUX
admet-852	150	14	identified	identify	VERB
admet-852	150	15	and	and	CCONJ
admet-852	150	16	the	the	DET
admet-852	150	17	number	number	NOUN
admet-852	150	18	of	of	ADP
admet-852	150	19	occurrences	occurrence	NOUN
admet-852	150	20	per	per	ADP
admet-852	150	21	variable	variable	NOUN
admet-852	150	22	was	be	AUX
admet-852	150	23	averaged	average	VERB
admet-852	150	24	.	.	PUNCT
admet-852	151	1	table	table	NOUN
admet-852	151	2	s5	s5	PROPN
admet-852	151	3	lists	list	VERB
admet-852	151	4	all	all	DET
admet-852	151	5	these	these	DET
admet-852	151	6	variables	variable	NOUN
admet-852	151	7	as	as	ADP
admet-852	151	8	supporting	support	VERB
admet-852	151	9	information	information	NOUN
admet-852	151	10	.	.	PUNCT
admet-852	152	1	this	this	DET
admet-852	152	2	approach	approach	NOUN
admet-852	152	3	is	be	AUX
admet-852	152	4	quite	quite	ADV
admet-852	152	5	relevant	relevant	ADJ
admet-852	152	6	because	because	SCONJ
admet-852	152	7	it	it	PRON
admet-852	152	8	allows	allow	VERB
admet-852	152	9	the	the	DET
admet-852	152	10	most	most	ADV
admet-852	152	11	important	important	ADJ
admet-852	152	12	variables	variable	NOUN
admet-852	152	13	to	to	PART
admet-852	152	14	be	be	AUX
admet-852	152	15	categorized	categorize	VERB
admet-852	152	16	for	for	ADP
admet-852	152	17	final	final	ADJ
admet-852	152	18	interpretation	interpretation	NOUN
admet-852	152	19	.	.	PUNCT
admet-852	153	1	similarly	similarly	ADV
admet-852	153	2	,	,	PUNCT
admet-852	153	3	a	a	DET
admet-852	153	4	new	new	ADJ
admet-852	153	5	recursive	recursive	ADJ
admet-852	153	6	procedure	procedure	NOUN
admet-852	153	7	was	be	AUX
admet-852	153	8	developed	develop	VERB
admet-852	153	9	to	to	PART
admet-852	153	10	clean	clean	VERB
admet-852	153	11	the	the	DET
admet-852	153	12	database	database	NOUN
admet-852	153	13	of	of	ADP
admet-852	153	14	compounds	compound	NOUN
admet-852	153	15	with	with	ADP
admet-852	153	16	high	high	ADJ
admet-852	153	17	and	and	CCONJ
admet-852	153	18	sometimes	sometimes	ADV
admet-852	153	19	unreliable	unreliable	ADJ
admet-852	153	20	experimental	experimental	ADJ
admet-852	153	21	aqueous	aqueous	ADJ
admet-852	153	22	solubility	solubility	NOUN
admet-852	153	23	values	value	NOUN
admet-852	153	24	[	[	X
admet-852	153	25	28	28	NUM
admet-852	153	26	]	]	PUNCT
admet-852	153	27	.	.	PUNCT
admet-852	154	1	the	the	DET
admet-852	154	2	application	application	NOUN
admet-852	154	3	of	of	ADP
admet-852	154	4	this	this	DET
admet-852	154	5	recursive	recursive	ADJ
admet-852	154	6	partitioning	partitioning	NOUN
admet-852	154	7	process	process	NOUN
admet-852	154	8	resulted	result	VERB
admet-852	154	9	in	in	ADP
admet-852	154	10	a	a	DET
admet-852	154	11	higher	high	ADJ
admet-852	154	12	quality	quality	NOUN
admet-852	154	13	database	database	NOUN
admet-852	154	14	of	of	ADP
admet-852	154	15	10592	10592	NUM
admet-852	154	16	compounds	compound	NOUN
admet-852	154	17	,	,	PUNCT
admet-852	154	18	which	which	PRON
admet-852	154	19	was	be	AUX
admet-852	154	20	used	use	VERB
admet-852	154	21	to	to	PART
admet-852	154	22	develop	develop	VERB
admet-852	154	23	the	the	DET
admet-852	154	24	solubility	solubility	NOUN
admet-852	154	25	models	model	NOUN
admet-852	154	26	and	and	CCONJ
admet-852	154	27	243	243	NUM
admet-852	154	28	molecules	molecule	NOUN
admet-852	154	29	were	be	AUX
admet-852	154	30	identified	identify	VERB
admet-852	154	31	as	as	ADP
admet-852	154	32	failed	fail	VERB
admet-852	154	33	.	.	PUNCT
admet-852	155	1	after	after	ADP
admet-852	155	2	completing	complete	VERB
admet-852	155	3	the	the	DET
admet-852	155	4	statistics	statistic	NOUN
admet-852	155	5	of	of	ADP
admet-852	155	6	five	five	NUM
admet-852	155	7	iterations	iteration	NOUN
admet-852	155	8	,	,	PUNCT
admet-852	155	9	615	615	NUM
admet-852	155	10	molecules	molecule	NOUN
admet-852	155	11	were	be	AUX
admet-852	155	12	highlighted	highlight	VERB
admet-852	155	13	as	as	SCONJ
admet-852	155	14	failed	fail	VERB
admet-852	155	15	.	.	PUNCT
admet-852	156	1	among	among	ADP
admet-852	156	2	these	these	DET
admet-852	156	3	molecules	molecule	NOUN
admet-852	156	4	,	,	PUNCT
admet-852	156	5	57	57	NUM
admet-852	156	6	were	be	AUX
admet-852	156	7	tagged	tag	VERB
admet-852	156	8	as	as	SCONJ
admet-852	156	9	failed	fail	VERB
admet-852	156	10	in	in	ADP
admet-852	156	11	all	all	DET
admet-852	156	12	admet	admet	PROPN
admet-852	156	13	&	&	CCONJ
admet-852	156	14	dmpk	dmpk	PROPN
admet-852	156	15	8(3	8(3	NUM
admet-852	156	16	)	)	PUNCT
admet-852	156	17	(	(	PUNCT
admet-852	156	18	2020	2020	NUM
admet-852	156	19	)	)	PUNCT
admet-852	156	20	251	251	NUM
admet-852	156	21	-	-	SYM
admet-852	156	22	273	273	NUM
admet-852	156	23	in	in	ADP
admet-852	156	24	-	-	PUNCT
admet-852	156	25	silico	silico	NOUN
admet-852	156	26	solubility	solubility	NOUN
admet-852	156	27	prediction	prediction	NOUN
admet-852	156	28	with	with	ADP
admet-852	156	29	random	random	ADJ
admet-852	156	30	forest	forest	NOUN
admet-852	156	31	doi	doi	NOUN
admet-852	156	32	:	:	PUNCT
admet-852	156	33	https://dx.doi.org/10.5599/admet.852	https://dx.doi.org/10.5599/admet.852	NOUN
admet-852	156	34	261	261	NUM
admet-852	156	35	iterations	iteration	NOUN
admet-852	156	36	.	.	PUNCT
admet-852	157	1	the	the	DET
admet-852	157	2	results	result	NOUN
admet-852	157	3	obtained	obtain	VERB
admet-852	157	4	with	with	ADP
admet-852	157	5	the	the	DET
admet-852	157	6	use	use	NOUN
admet-852	157	7	of	of	ADP
admet-852	157	8	this	this	DET
admet-852	157	9	method	method	NOUN
admet-852	157	10	,	,	PUNCT
admet-852	157	11	support	support	VERB
admet-852	157	12	its	its	PRON
admet-852	157	13	relevance	relevance	NOUN
admet-852	157	14	,	,	PUNCT
admet-852	157	15	since	since	SCONJ
admet-852	157	16	we	we	PRON
admet-852	157	17	can	can	AUX
admet-852	157	18	rule	rule	VERB
admet-852	157	19	out	out	ADP
admet-852	157	20	compounds	compound	NOUN
admet-852	157	21	potentially	potentially	ADV
admet-852	157	22	with	with	ADP
admet-852	157	23	extreme	extreme	ADJ
admet-852	157	24	and	and	CCONJ
admet-852	157	25	variable	variable	ADJ
admet-852	157	26	solubility	solubility	NOUN
admet-852	157	27	that	that	PRON
admet-852	157	28	affect	affect	VERB
admet-852	157	29	the	the	DET
admet-852	157	30	final	final	ADJ
admet-852	157	31	prediction	prediction	NOUN
admet-852	157	32	of	of	ADP
admet-852	157	33	the	the	DET
admet-852	157	34	model	model	NOUN
admet-852	157	35	.	.	PUNCT
admet-852	158	1	predictive	predictive	ADJ
admet-852	158	2	models	model	NOUN
admet-852	158	3	for	for	ADP
admet-852	158	4	aqueous	aqueous	ADJ
admet-852	158	5	solubility	solubility	NOUN
admet-852	158	6	in	in	ADP
admet-852	158	7	order	order	NOUN
admet-852	158	8	to	to	PART
admet-852	158	9	find	find	VERB
admet-852	158	10	a	a	DET
admet-852	158	11	way	way	NOUN
admet-852	158	12	to	to	PART
admet-852	158	13	improve	improve	VERB
admet-852	158	14	the	the	DET
admet-852	158	15	predictive	predictive	ADJ
admet-852	158	16	accuracy	accuracy	NOUN
admet-852	158	17	of	of	ADP
admet-852	158	18	aqueous	aqueous	ADJ
admet-852	158	19	solubility	solubility	NOUN
admet-852	158	20	models	model	NOUN
admet-852	158	21	in	in	ADP
admet-852	158	22	silico	silico	NOUN
admet-852	158	23	,	,	PUNCT
admet-852	158	24	a	a	DET
admet-852	158	25	new	new	ADJ
admet-852	158	26	protocol	protocol	NOUN
admet-852	158	27	was	be	AUX
admet-852	158	28	developed	develop	VERB
admet-852	158	29	based	base	VERB
admet-852	158	30	on	on	ADP
admet-852	158	31	the	the	DET
admet-852	158	32	combination	combination	NOUN
admet-852	158	33	of	of	ADP
admet-852	158	34	regression	regression	NOUN
admet-852	158	35	and	and	CCONJ
admet-852	158	36	classification	classification	NOUN
admet-852	158	37	models	model	NOUN
admet-852	158	38	.	.	PUNCT
admet-852	159	1	to	to	PART
admet-852	159	2	increase	increase	VERB
admet-852	159	3	the	the	DET
admet-852	159	4	performance	performance	NOUN
admet-852	159	5	of	of	ADP
admet-852	159	6	the	the	DET
admet-852	159	7	individual	individual	ADJ
admet-852	159	8	models	model	NOUN
admet-852	159	9	,	,	PUNCT
admet-852	159	10	a	a	DET
admet-852	159	11	final	final	ADJ
admet-852	159	12	consensus	consensus	NOUN
admet-852	159	13	model	model	NOUN
admet-852	159	14	was	be	AUX
admet-852	159	15	applied	apply	VERB
admet-852	159	16	.	.	PUNCT
admet-852	160	1	a	a	DET
admet-852	160	2	clear	clear	ADJ
admet-852	160	3	description	description	NOUN
admet-852	160	4	of	of	ADP
admet-852	160	5	the	the	DET
admet-852	160	6	modeling	modeling	NOUN
admet-852	160	7	protocol	protocol	NOUN
admet-852	160	8	is	be	AUX
admet-852	160	9	shown	show	VERB
admet-852	160	10	in	in	ADP
admet-852	160	11	figure	figure	NOUN
admet-852	160	12	4	4	NUM
admet-852	160	13	.	.	PUNCT
admet-852	161	1	the	the	DET
admet-852	161	2	predictive	predictive	ADJ
admet-852	161	3	performance	performance	NOUN
admet-852	161	4	of	of	ADP
admet-852	161	5	the	the	DET
admet-852	161	6	consensus	consensus	NOUN
admet-852	161	7	model	model	NOUN
admet-852	161	8	is	be	AUX
admet-852	161	9	summarized	summarize	VERB
admet-852	161	10	in	in	ADP
admet-852	161	11	table	table	NOUN
admet-852	161	12	2	2	NUM
admet-852	161	13	.	.	PUNCT
admet-852	162	1	as	as	SCONJ
admet-852	162	2	can	can	AUX
admet-852	162	3	be	be	AUX
admet-852	162	4	seen	see	VERB
admet-852	162	5	in	in	ADP
admet-852	162	6	this	this	DET
admet-852	162	7	table	table	NOUN
admet-852	162	8	,	,	PUNCT
admet-852	162	9	the	the	DET
admet-852	162	10	training	training	NOUN
admet-852	162	11	set	set	NOUN
admet-852	162	12	formed	form	VERB
admet-852	162	13	by	by	ADP
admet-852	162	14	the	the	DET
admet-852	162	15	cleaned	clean	VERB
admet-852	162	16	dataset	dataset	NOUN
admet-852	162	17	was	be	AUX
admet-852	162	18	able	able	ADJ
admet-852	162	19	to	to	PART
admet-852	162	20	adequately	adequately	ADV
admet-852	162	21	predict	predict	VERB
admet-852	162	22	the	the	DET
admet-852	162	23	solubility	solubility	NOUN
admet-852	162	24	values	value	NOUN
admet-852	162	25	of	of	ADP
admet-852	162	26	the	the	DET
admet-852	162	27	test	test	NOUN
admet-852	162	28	set	set	NOUN
admet-852	162	29	(	(	PUNCT
admet-852	162	30	reliable	reliable	ADJ
admet-852	162	31	dataset	dataset	NOUN
admet-852	162	32	)	)	PUNCT
admet-852	162	33	.	.	PUNCT
admet-852	163	1	the	the	DET
admet-852	163	2	r2=	r2=	PROPN
admet-852	163	3	0.87	0.87	NUM
admet-852	163	4	in	in	ADP
admet-852	163	5	the	the	DET
admet-852	163	6	test	test	NOUN
admet-852	163	7	set	set	NOUN
admet-852	163	8	is	be	AUX
admet-852	163	9	a	a	DET
admet-852	163	10	good	good	ADJ
admet-852	163	11	indicator	indicator	NOUN
admet-852	163	12	of	of	ADP
admet-852	163	13	the	the	DET
admet-852	163	14	model	model	NOUN
admet-852	163	15	's	's	PART
admet-852	163	16	ability	ability	NOUN
admet-852	163	17	to	to	PART
admet-852	163	18	successfully	successfully	ADV
admet-852	163	19	predict	predict	VERB
admet-852	163	20	new	new	ADJ
admet-852	163	21	external	external	ADJ
admet-852	163	22	compounds	compound	NOUN
admet-852	163	23	.	.	PUNCT
admet-852	164	1	for	for	ADP
admet-852	164	2	the	the	DET
admet-852	164	3	four	four	NUM
admet-852	164	4	external	external	ADJ
admet-852	164	5	sets	set	NOUN
admet-852	164	6	(	(	PUNCT
admet-852	164	7	ts1	ts1	PROPN
admet-852	164	8	-	-	PUNCT
admet-852	164	9	ts4	ts4	PROPN
admet-852	164	10	)	)	PUNCT
admet-852	164	11	,	,	PUNCT
admet-852	164	12	the	the	DET
admet-852	164	13	predictions	prediction	NOUN
admet-852	164	14	were	be	AUX
admet-852	164	15	quite	quite	ADV
admet-852	164	16	different	different	ADJ
admet-852	164	17	.	.	PUNCT
admet-852	165	1	the	the	DET
admet-852	165	2	prediction	prediction	NOUN
admet-852	165	3	of	of	ADP
admet-852	165	4	the	the	DET
admet-852	165	5	external	external	ADJ
admet-852	165	6	series	series	NOUN
admet-852	165	7	with	with	ADP
admet-852	165	8	the	the	DET
admet-852	165	9	model	model	NOUN
admet-852	165	10	obtained	obtain	VERB
admet-852	165	11	with	with	ADP
admet-852	165	12	the	the	DET
admet-852	165	13	cleaned	clean	VERB
admet-852	165	14	dataset	dataset	NOUN
admet-852	165	15	was	be	AUX
admet-852	165	16	adequate	adequate	ADJ
admet-852	165	17	for	for	ADP
admet-852	165	18	the	the	DET
admet-852	165	19	ts1	ts1	PROPN
admet-852	165	20	and	and	CCONJ
admet-852	165	21	ts4	ts4	DET
admet-852	165	22	series	series	NOUN
admet-852	165	23	(	(	PUNCT
admet-852	165	24	r2=	r2=	PROPN
admet-852	165	25	0.78	0.78	NUM
admet-852	165	26	-	-	PUNCT
admet-852	165	27	0.83	0.83	NUM
admet-852	165	28	,	,	PUNCT
admet-852	165	29	rmse	rmse	NOUN
admet-852	165	30	=	=	NOUN
admet-852	165	31	0.81	0.81	NUM
admet-852	165	32	-	-	SYM
admet-852	165	33	1.0	1.0	NUM
admet-852	165	34	)	)	PUNCT
admet-852	165	35	but	but	CCONJ
admet-852	165	36	not	not	PART
admet-852	165	37	for	for	ADP
admet-852	165	38	ts2	ts2	NOUN
admet-852	165	39	and	and	CCONJ
admet-852	165	40	ts3	ts3	PROPN
admet-852	165	41	(	(	PUNCT
admet-852	165	42	r2=	r2=	PROPN
admet-852	165	43	0.400.47	0.400.47	NUM
admet-852	165	44	,	,	PUNCT
admet-852	165	45	rmse	rmse	NOUN
admet-852	165	46	=	=	SYM
admet-852	165	47	0.98	0.98	NUM
admet-852	165	48	-	-	NUM
admet-852	165	49	1.02	1.02	NUM
admet-852	165	50	)	)	PUNCT
admet-852	165	51	.	.	PUNCT
admet-852	166	1	however	however	ADV
admet-852	166	2	,	,	PUNCT
admet-852	166	3	once	once	SCONJ
admet-852	166	4	the	the	DET
admet-852	166	5	model	model	NOUN
admet-852	166	6	was	be	AUX
admet-852	166	7	trained	train	VERB
admet-852	166	8	with	with	ADP
admet-852	166	9	the	the	DET
admet-852	166	10	concatenated	concatenate	VERB
admet-852	166	11	training	training	NOUN
admet-852	166	12	set	set	NOUN
admet-852	166	13	(	(	PUNCT
admet-852	166	14	reliable	reliable	ADJ
admet-852	166	15	+	+	CCONJ
admet-852	166	16	cleaned	clean	VERB
admet-852	166	17	)	)	PUNCT
admet-852	166	18	,	,	PUNCT
admet-852	166	19	the	the	DET
admet-852	166	20	statistics	statistic	NOUN
admet-852	166	21	increased	increase	VERB
admet-852	166	22	for	for	ADP
admet-852	166	23	all	all	DET
admet-852	166	24	the	the	DET
admet-852	166	25	series	series	NOUN
admet-852	166	26	and	and	CCONJ
admet-852	166	27	especially	especially	ADV
admet-852	166	28	for	for	ADP
admet-852	166	29	ts2	ts2	NOUN
admet-852	166	30	and	and	CCONJ
admet-852	166	31	ts3	ts3	PROPN
admet-852	166	32	(	(	PUNCT
admet-852	166	33	r2=	r2=	PROPN
admet-852	166	34	0.470.56	0.470.56	NUM
admet-852	166	35	,	,	PUNCT
admet-852	166	36	rmse	rmse	NOUN
admet-852	166	37	=	=	NOUN
admet-852	166	38	0.92	0.92	NUM
admet-852	166	39	-	-	SYM
admet-852	166	40	0.93	0.93	NUM
admet-852	166	41	)	)	PUNCT
admet-852	166	42	.	.	PUNCT
admet-852	167	1	eight	eight	NUM
admet-852	167	2	drugs	drug	NOUN
admet-852	167	3	(	(	PUNCT
admet-852	167	4	4.4	4.4	NUM
admet-852	167	5	%	%	NOUN
admet-852	167	6	of	of	ADP
admet-852	167	7	the	the	DET
admet-852	167	8	external	external	ADJ
admet-852	167	9	set	set	NOUN
admet-852	167	10	i	i	NOUN
admet-852	167	11	)	)	PUNCT
admet-852	167	12	with	with	ADP
admet-852	167	13	standardized	standardized	ADJ
admet-852	167	14	residues	residue	NOUN
admet-852	167	15	greater	great	ADJ
admet-852	167	16	than	than	ADP
admet-852	167	17	2	2	NUM
admet-852	167	18	or	or	CCONJ
admet-852	167	19	less	less	ADJ
admet-852	167	20	than	than	ADP
admet-852	167	21	-2	-2	INTJ
admet-852	167	22	were	be	AUX
admet-852	167	23	identified	identify	VERB
admet-852	167	24	as	as	ADP
admet-852	167	25	response	response	NOUN
admet-852	167	26	outliers	outlier	NOUN
admet-852	167	27	.	.	PUNCT
admet-852	168	1	they	they	PRON
admet-852	168	2	were	be	AUX
admet-852	168	3	folic	folic	ADJ
admet-852	168	4	acid	acid	NOUN
admet-852	168	5	(	(	PUNCT
admet-852	168	6	ts2	ts2	NOUN
admet-852	168	7	and	and	CCONJ
admet-852	168	8	ts3	ts3	NUM
admet-852	168	9	)	)	PUNCT
admet-852	168	10	,	,	PUNCT
admet-852	168	11	antipyrine	antipyrine	PROPN
admet-852	168	12	(	(	PUNCT
admet-852	168	13	ts1	ts1	PROPN
admet-852	168	14	)	)	PUNCT
admet-852	168	15	,	,	PUNCT
admet-852	168	16	amiodarone	amiodarone	PROPN
admet-852	168	17	(	(	PUNCT
admet-852	168	18	ts4	ts4	PROPN
admet-852	168	19	)	)	PUNCT
admet-852	168	20	,	,	PUNCT
admet-852	168	21	cisapride	cisapride	NOUN
admet-852	168	22	(	(	PUNCT
admet-852	168	23	ts3	ts3	PROPN
admet-852	168	24	)	)	PUNCT
admet-852	168	25	,	,	PUNCT
admet-852	168	26	enalapril	enalapril	PROPN
admet-852	168	27	(	(	PUNCT
admet-852	168	28	ts3	ts3	PROPN
admet-852	168	29	)	)	PUNCT
admet-852	168	30	,	,	PUNCT
admet-852	168	31	rifabutin	rifabutin	NOUN
admet-852	168	32	(	(	PUNCT
admet-852	168	33	ts4	ts4	PROPN
admet-852	168	34	)	)	PUNCT
admet-852	168	35	,	,	PUNCT
admet-852	168	36	ritonavir	ritonavir	PROPN
admet-852	168	37	(	(	PUNCT
admet-852	168	38	ts3	ts3	PROPN
admet-852	168	39	)	)	PUNCT
admet-852	168	40	and	and	CCONJ
admet-852	168	41	mifepristone	mifepristone	NOUN
admet-852	168	42	(	(	PUNCT
admet-852	168	43	ts4	ts4	PROPN
admet-852	168	44	)	)	PUNCT
admet-852	168	45	.	.	PUNCT
admet-852	169	1	from	from	ADP
admet-852	169	2	these	these	DET
admet-852	169	3	compounds	compound	NOUN
admet-852	169	4	,	,	PUNCT
admet-852	169	5	only	only	ADV
admet-852	169	6	five	five	NUM
admet-852	169	7	were	be	AUX
admet-852	169	8	identified	identify	VERB
admet-852	169	9	as	as	ADP
admet-852	169	10	outliers	outlier	NOUN
admet-852	169	11	in	in	ADP
admet-852	169	12	all	all	DET
admet-852	169	13	iterations	iteration	NOUN
admet-852	169	14	(	(	PUNCT
admet-852	169	15	see	see	VERB
admet-852	169	16	figure	figure	NOUN
admet-852	169	17	6	6	NUM
admet-852	169	18	)	)	PUNCT
admet-852	169	19	.	.	PUNCT
admet-852	170	1	figure	figure	NOUN
admet-852	170	2	5	5	NUM
admet-852	170	3	.	.	PUNCT
admet-852	170	4	correlation	correlation	NOUN
admet-852	170	5	among	among	ADP
admet-852	170	6	rbn	rbn	PROPN
admet-852	170	7	,	,	PUNCT
admet-852	170	8	tpsa	tpsa	PROPN
admet-852	170	9	,	,	PUNCT
admet-852	170	10	mw	mw	X
admet-852	170	11	,	,	PUNCT
admet-852	170	12	and	and	CCONJ
admet-852	170	13	alogp	alogp	NOUN
admet-852	170	14	properties	property	NOUN
admet-852	170	15	and	and	CCONJ
admet-852	170	16	experimental	experimental	ADJ
admet-852	170	17	aqueous	aqueous	ADJ
admet-852	170	18	solubility	solubility	NOUN
admet-852	170	19	(	(	PUNCT
admet-852	170	20	log	log	NOUN
admet-852	170	21	s	s	PART
admet-852	170	22	)	)	PUNCT
admet-852	170	23	.	.	PUNCT
admet-852	171	1	the	the	DET
admet-852	171	2	colour	colour	NOUN
admet-852	171	3	scale	scale	NOUN
admet-852	171	4	refers	refer	VERB
admet-852	171	5	to	to	ADP
admet-852	171	6	solubility	solubility	NOUN
admet-852	171	7	ranges	range	NOUN
admet-852	171	8	.	.	PUNCT
admet-852	172	1	https://dx.doi.org/10.5599/admet.852	https://dx.doi.org/10.5599/admet.852	PROPN
admet-852	172	2	miguel	miguel	PROPN
admet-852	172	3	ángel	ángel	PROPN
admet-852	172	4	cabrera	cabrera	PROPN
admet-852	172	5	-	-	PUNCT
admet-852	172	6	pérez	pérez	NOUN
admet-852	172	7	et	et	PROPN
admet-852	172	8	al	al	PROPN
admet-852	172	9	.	.	PROPN
admet-852	172	10	admet	admet	PROPN
admet-852	172	11	&	&	CCONJ
admet-852	172	12	dmpk	dmpk	PROPN
admet-852	172	13	8(3	8(3	NUM
admet-852	172	14	)	)	PUNCT
admet-852	172	15	(	(	PUNCT
admet-852	172	16	2020	2020	NUM
admet-852	172	17	)	)	PUNCT
admet-852	172	18	251	251	NUM
admet-852	172	19	-	-	SYM
admet-852	172	20	273	273	NUM
admet-852	172	21	262	262	NUM
admet-852	172	22	table	table	NOUN
admet-852	172	23	2	2	NUM
admet-852	172	24	.	.	PUNCT
admet-852	172	25	performance	performance	NOUN
admet-852	172	26	of	of	ADP
admet-852	172	27	the	the	DET
admet-852	172	28	final	final	ADJ
admet-852	172	29	consensus	consensus	NOUN
admet-852	172	30	model	model	NOUN
admet-852	172	31	for	for	ADP
admet-852	172	32	the	the	DET
admet-852	172	33	training	training	NOUN
admet-852	172	34	,	,	PUNCT
admet-852	172	35	internal	internal	ADJ
admet-852	172	36	test	test	NOUN
admet-852	172	37	and	and	CCONJ
admet-852	172	38	external	external	ADJ
admet-852	172	39	test	test	NOUN
admet-852	172	40	sets	set	VERB
admet-852	172	41	training	training	NOUN
admet-852	172	42	(	(	PUNCT
admet-852	172	43	cleaned	clean	VERB
admet-852	172	44	)	)	PUNCT
admet-852	172	45	dataset	dataset	NOUN
admet-852	172	46	r	r	NOUN
admet-852	172	47	2	2	NUM
admet-852	172	48	rmse	rmse	NOUN
admet-852	172	49	mae	mae	PROPN
admet-852	172	50	mean	mean	PROPN
admet-852	172	51	std	std	NOUN
admet-852	172	52	mean	mean	VERB
admet-852	172	53	std	std	NOUN
admet-852	172	54	mean	mean	VERB
admet-852	172	55	std	std	NOUN
admet-852	172	56	training	training	NOUN
admet-852	172	57	set	set	VERB
admet-852	172	58	0.97	0.97	NUM
admet-852	172	59	0.00	0.00	NUM
admet-852	172	60	0.39	0.39	NUM
admet-852	172	61	0.00	0.00	NUM
admet-852	172	62	0.25	0.25	NUM
admet-852	172	63	0.00	0.00	NUM
admet-852	172	64	internal	internal	ADJ
admet-852	172	65	test	test	NOUN
admet-852	172	66	set	set	NOUN
admet-852	172	67	(	(	PUNCT
admet-852	172	68	reliable	reliable	ADJ
admet-852	172	69	)	)	PUNCT
admet-852	172	70	0.87	0.87	NUM
admet-852	172	71	0.00	0.00	NUM
admet-852	172	72	0.75	0.75	NUM
admet-852	172	73	0.01	0.01	NUM
admet-852	172	74	0.55	0.55	NUM
admet-852	172	75	0.01	0.01	NUM
admet-852	172	76	external	external	ADJ
admet-852	172	77	set	set	NOUN
admet-852	173	1	i	i	PRON
admet-852	173	2	(	(	PUNCT
admet-852	173	3	all	all	ADV
admet-852	173	4	)	)	PUNCT
admet-852	173	5	0.64	0.64	NUM
admet-852	173	6	0.02	0.02	NUM
admet-852	173	7	0.97	0.97	NUM
admet-852	173	8	0.03	0.03	NUM
admet-852	173	9	0.77	0.77	NUM
admet-852	173	10	0.01	0.01	NUM
admet-852	173	11	ts1	ts1	PROPN
admet-852	173	12	0.83	0.83	NUM
admet-852	173	13	0.02	0.02	NUM
admet-852	173	14	0.81	0.81	NUM
admet-852	173	15	0.06	0.06	NUM
admet-852	173	16	0.62	0.62	NUM
admet-852	173	17	0.05	0.05	NUM
admet-852	173	18	ts2	ts2	NOUN
admet-852	173	19	0.47	0.47	NUM
admet-852	173	20	0.03	0.03	NUM
admet-852	173	21	1.02	1.02	NUM
admet-852	173	22	0.03	0.03	NUM
admet-852	173	23	0.78	0.78	NUM
admet-852	173	24	0.02	0.02	NUM
admet-852	173	25	ts3	ts3	PROPN
admet-852	173	26	0.40	0.40	NUM
admet-852	173	27	0.03	0.03	NUM
admet-852	173	28	0.98	0.98	NUM
admet-852	173	29	0.02	0.02	NUM
admet-852	173	30	0.78	0.78	NUM
admet-852	173	31	0.02	0.02	NUM
admet-852	173	32	ts4	ts4	DET
admet-852	173	33	0.78	0.78	NUM
admet-852	173	34	0.04	0.04	NUM
admet-852	173	35	1.00	1.00	NUM
admet-852	173	36	0.08	0.08	NUM
admet-852	173	37	0.81	0.81	NUM
admet-852	173	38	0.05	0.05	NUM
admet-852	173	39	concatenated	concatenate	VERB
admet-852	173	40	training	training	NOUN
admet-852	173	41	(	(	PUNCT
admet-852	173	42	cleaned	clean	VERB
admet-852	173	43	+	+	CCONJ
admet-852	173	44	reliable	reliable	ADJ
admet-852	173	45	)	)	PUNCT
admet-852	173	46	r	r	NOUN
admet-852	173	47	2	2	NUM
admet-852	173	48	rmse	rmse	NOUN
admet-852	173	49	mae	mae	PROPN
admet-852	173	50	mean	mean	PROPN
admet-852	173	51	std	std	NOUN
admet-852	173	52	mean	mean	VERB
admet-852	173	53	std	std	NOUN
admet-852	173	54	mean	mean	VERB
admet-852	173	55	std	std	X
admet-852	173	56	external	external	ADJ
admet-852	173	57	set	set	NOUN
admet-852	174	1	i	i	PRON
admet-852	174	2	(	(	PUNCT
admet-852	174	3	all	all	ADV
admet-852	174	4	)	)	PUNCT
admet-852	174	5	0.69	0.69	NUM
admet-852	174	6	0.02	0.02	NUM
admet-852	174	7	0.92	0.92	NUM
admet-852	174	8	0.03	0.03	NUM
admet-852	174	9	0.71	0.71	NUM
admet-852	174	10	0.02	0.02	NUM
admet-852	174	11	ts1	ts1	PROPN
admet-852	174	12	0.84	0.84	NUM
admet-852	174	13	0.02	0.02	NUM
admet-852	174	14	0.79	0.79	NUM
admet-852	174	15	0.04	0.04	NUM
admet-852	174	16	0.60	0.60	NUM
admet-852	174	17	0.01	0.01	NUM
admet-852	174	18	ts2	ts2	NOUN
admet-852	174	19	0.56	0.56	NUM
admet-852	174	20	0.04	0.04	NUM
admet-852	174	21	0.93	0.93	NUM
admet-852	174	22	0.04	0.04	NUM
admet-852	174	23	0.70	0.70	NUM
admet-852	174	24	0.03	0.03	NUM
admet-852	174	25	ts3	ts3	PROPN
admet-852	174	26	0.47	0.47	NUM
admet-852	174	27	0.03	0.03	NUM
admet-852	174	28	0.92	0.92	NUM
admet-852	174	29	0.03	0.03	NUM
admet-852	174	30	0.73	0.73	NUM
admet-852	174	31	0.02	0.02	NUM
admet-852	174	32	ts4	ts4	PRON
admet-852	174	33	0.80	0.80	NUM
admet-852	174	34	0.02	0.02	NUM
admet-852	174	35	0.96	0.96	NUM
admet-852	174	36	0.04	0.04	NUM
admet-852	174	37	0.74	0.74	NUM
admet-852	174	38	0.03	0.03	NUM
admet-852	174	39	r	r	NOUN
admet-852	174	40	2	2	NUM
admet-852	174	41	:	:	PUNCT
admet-852	174	42	the	the	DET
admet-852	174	43	squared	squared	NOUN
admet-852	174	44	of	of	ADP
admet-852	174	45	correlation	correlation	NOUN
admet-852	174	46	coefficient	coefficient	NOUN
admet-852	174	47	of	of	ADP
admet-852	174	48	regression	regression	NOUN
admet-852	174	49	,	,	PUNCT
admet-852	174	50	std	std	PROPN
admet-852	174	51	:	:	PUNCT
admet-852	174	52	standard	standard	ADJ
admet-852	174	53	deviation	deviation	NOUN
admet-852	174	54	obtained	obtain	VERB
admet-852	174	55	from	from	ADP
admet-852	174	56	a	a	DET
admet-852	174	57	five	five	NUM
admet-852	174	58	iterations	iteration	NOUN
admet-852	174	59	loop	loop	NOUN
admet-852	174	60	,	,	PUNCT
admet-852	174	61	rmse	rmse	NOUN
admet-852	174	62	:	:	PUNCT
admet-852	174	63	root	root	NOUN
admet-852	174	64	mean	mean	VERB
admet-852	174	65	squared	square	VERB
admet-852	174	66	error	error	NOUN
admet-852	174	67	,	,	PUNCT
admet-852	174	68	mae	mae	PROPN
admet-852	174	69	:	:	PUNCT
admet-852	174	70	mean	mean	VERB
admet-852	174	71	absolute	absolute	ADJ
admet-852	174	72	error	error	NOUN
admet-852	174	73	.	.	PUNCT
admet-852	175	1	ts1	ts1	PROPN
admet-852	175	2	-	-	PUNCT
admet-852	175	3	ts4	ts4	PROPN
admet-852	175	4	:	:	PUNCT
admet-852	175	5	test	test	NOUN
admet-852	175	6	set	set	VERB
admet-852	175	7	1	1	NUM
admet-852	175	8	to	to	PART
admet-852	175	9	4	4	NUM
admet-852	175	10	.	.	PUNCT
admet-852	175	11	figure	figure	VERB
admet-852	175	12	6	6	NUM
admet-852	175	13	.	.	PUNCT
admet-852	175	14	prediction	prediction	NOUN
admet-852	175	15	of	of	ADP
admet-852	175	16	aqueous	aqueous	ADJ
admet-852	175	17	solubility	solubility	NOUN
admet-852	175	18	(	(	PUNCT
admet-852	175	19	log	log	NOUN
admet-852	175	20	s	s	PART
admet-852	175	21	)	)	PUNCT
admet-852	175	22	for	for	ADP
admet-852	175	23	the	the	DET
admet-852	175	24	external	external	ADJ
admet-852	175	25	set	set	NOUN
admet-852	175	26	i	i	PROPN
admet-852	175	27	,	,	PUNCT
admet-852	175	28	using	use	VERB
admet-852	175	29	the	the	DET
admet-852	175	30	final	final	ADJ
admet-852	175	31	consensus	consensus	NOUN
admet-852	175	32	model	model	NOUN
admet-852	175	33	admet	admet	PROPN
admet-852	175	34	&	&	CCONJ
admet-852	175	35	dmpk	dmpk	PROPN
admet-852	175	36	8(3	8(3	NUM
admet-852	175	37	)	)	PUNCT
admet-852	175	38	(	(	PUNCT
admet-852	175	39	2020	2020	NUM
admet-852	175	40	)	)	PUNCT
admet-852	175	41	251	251	NUM
admet-852	175	42	-	-	SYM
admet-852	175	43	273	273	NUM
admet-852	175	44	in	in	ADP
admet-852	175	45	-	-	PUNCT
admet-852	175	46	silico	silico	NOUN
admet-852	175	47	solubility	solubility	NOUN
admet-852	175	48	prediction	prediction	NOUN
admet-852	175	49	with	with	ADP
admet-852	175	50	random	random	ADJ
admet-852	175	51	forest	forest	NOUN
admet-852	175	52	doi	doi	NOUN
admet-852	175	53	:	:	PUNCT
admet-852	175	54	https://dx.doi.org/10.5599/admet.852	https://dx.doi.org/10.5599/admet.852	PROPN
admet-852	175	55	263	263	NUM
admet-852	175	56	compounds	compound	NOUN
admet-852	175	57	such	such	ADJ
admet-852	175	58	as	as	ADP
admet-852	175	59	antipyrine	antipyrine	NOUN
admet-852	175	60	and	and	CCONJ
admet-852	175	61	mifepristone	mifepristone	NOUN
admet-852	175	62	have	have	AUX
admet-852	175	63	been	be	AUX
admet-852	175	64	also	also	ADV
admet-852	175	65	erroneously	erroneously	ADV
admet-852	175	66	predicted	predict	VERB
admet-852	175	67	by	by	ADP
admet-852	175	68	other	other	ADJ
admet-852	175	69	authors	author	NOUN
admet-852	175	70	[	[	X
admet-852	175	71	15,29	15,29	NUM
admet-852	175	72	]	]	PUNCT
admet-852	175	73	.	.	PUNCT
admet-852	176	1	it	it	PRON
admet-852	176	2	is	be	AUX
admet-852	176	3	described	describe	VERB
admet-852	176	4	that	that	SCONJ
admet-852	176	5	these	these	DET
admet-852	176	6	drugs	drug	NOUN
admet-852	176	7	have	have	VERB
admet-852	176	8	conflicting	conflict	VERB
admet-852	176	9	solubility	solubility	NOUN
admet-852	176	10	data	datum	NOUN
admet-852	176	11	reported	report	VERB
admet-852	176	12	in	in	ADP
admet-852	176	13	the	the	DET
admet-852	176	14	literature	literature	NOUN
admet-852	176	15	,	,	PUNCT
admet-852	176	16	and	and	CCONJ
admet-852	176	17	in	in	ADP
admet-852	176	18	the	the	DET
admet-852	176	19	case	case	NOUN
admet-852	176	20	of	of	ADP
admet-852	176	21	antipyrine	antipyrine	NOUN
admet-852	176	22	,	,	PUNCT
admet-852	176	23	multiple	multiple	ADJ
admet-852	176	24	and	and	CCONJ
admet-852	176	25	different	different	ADJ
admet-852	176	26	experimental	experimental	ADJ
admet-852	176	27	solubility	solubility	NOUN
admet-852	176	28	values	value	NOUN
admet-852	176	29	(	(	PUNCT
admet-852	176	30	-0.66	-0.66	NUM
admet-852	176	31	to	to	PART
admet-852	176	32	0.55	0.55	NUM
admet-852	176	33	)	)	PUNCT
admet-852	176	34	have	have	AUX
admet-852	176	35	been	be	AUX
admet-852	176	36	reported	report	VERB
admet-852	176	37	[	[	X
admet-852	176	38	29,37,38	29,37,38	NUM
admet-852	176	39	]	]	X
admet-852	176	40	.	.	PUNCT
admet-852	177	1	the	the	DET
admet-852	177	2	wrong	wrong	ADJ
admet-852	177	3	prediction	prediction	NOUN
admet-852	177	4	of	of	ADP
admet-852	177	5	compounds	compound	NOUN
admet-852	177	6	such	such	ADJ
admet-852	177	7	as	as	ADP
admet-852	177	8	amiodarone	amiodarone	NOUN
admet-852	177	9	and	and	CCONJ
admet-852	177	10	mifepristone	mifepristone	NOUN
admet-852	177	11	has	have	AUX
admet-852	177	12	been	be	AUX
admet-852	177	13	attributed	attribute	VERB
admet-852	177	14	to	to	ADP
admet-852	177	15	extreme	extreme	ADJ
admet-852	177	16	solubility	solubility	NOUN
admet-852	177	17	values	value	NOUN
admet-852	177	18	which	which	PRON
admet-852	177	19	made	make	VERB
admet-852	177	20	their	their	PRON
admet-852	177	21	detection	detection	NOUN
admet-852	177	22	more	more	ADV
admet-852	177	23	difficult	difficult	ADJ
admet-852	177	24	with	with	ADP
admet-852	177	25	sensible	sensible	ADJ
admet-852	177	26	analytical	analytical	ADJ
admet-852	177	27	methods	method	NOUN
admet-852	177	28	and	and	CCONJ
admet-852	177	29	sometimes	sometimes	ADV
admet-852	177	30	,	,	PUNCT
admet-852	177	31	to	to	PART
admet-852	177	32	obtain	obtain	VERB
admet-852	177	33	the	the	DET
admet-852	177	34	complete	complete	ADJ
admet-852	177	35	solubilization	solubilization	NOUN
admet-852	177	36	,	,	PUNCT
admet-852	177	37	requires	require	VERB
admet-852	177	38	the	the	DET
admet-852	177	39	use	use	NOUN
admet-852	177	40	of	of	ADP
admet-852	177	41	co	co	NOUN
admet-852	177	42	-	-	NOUN
admet-852	177	43	solvents	solvent	NOUN
admet-852	178	1	[	[	X
admet-852	178	2	38	38	NUM
admet-852	178	3	]	]	PUNCT
admet-852	178	4	.	.	PUNCT
admet-852	179	1	in	in	ADP
admet-852	179	2	the	the	DET
admet-852	179	3	case	case	NOUN
admet-852	179	4	of	of	ADP
admet-852	179	5	compounds	compound	NOUN
admet-852	179	6	with	with	ADP
admet-852	179	7	very	very	ADV
admet-852	179	8	high	high	ADJ
admet-852	179	9	solubility	solubility	NOUN
admet-852	179	10	(	(	PUNCT
admet-852	179	11	antipyrine	antipyrine	NOUN
admet-852	179	12	)	)	PUNCT
admet-852	179	13	and	and	CCONJ
admet-852	179	14	very	very	ADV
admet-852	179	15	low	low	ADJ
admet-852	179	16	solubility	solubility	NOUN
admet-852	179	17	(	(	PUNCT
admet-852	179	18	amiodarone	amiodarone	NOUN
admet-852	179	19	and	and	CCONJ
admet-852	179	20	mifepristone	mifepristone	NOUN
admet-852	179	21	)	)	PUNCT
admet-852	179	22	,	,	PUNCT
admet-852	179	23	their	their	PRON
admet-852	179	24	solubility	solubility	NOUN
admet-852	179	25	prediction	prediction	NOUN
admet-852	179	26	could	could	AUX
admet-852	179	27	be	be	AUX
admet-852	179	28	influenced	influence	VERB
admet-852	179	29	by	by	ADP
admet-852	179	30	a	a	DET
admet-852	179	31	poor	poor	ADJ
admet-852	179	32	representation	representation	NOUN
admet-852	179	33	of	of	ADP
admet-852	179	34	similar	similar	ADJ
admet-852	179	35	compounds	compound	NOUN
admet-852	179	36	in	in	ADP
admet-852	179	37	the	the	DET
admet-852	179	38	chemical	chemical	NOUN
admet-852	179	39	space	space	NOUN
admet-852	179	40	of	of	ADP
admet-852	179	41	the	the	DET
admet-852	179	42	database	database	NOUN
admet-852	179	43	[	[	X
admet-852	179	44	39,40	39,40	NUM
admet-852	179	45	]	]	PUNCT
admet-852	179	46	.	.	PUNCT
admet-852	180	1	folic	folic	ADJ
admet-852	180	2	acid	acid	NOUN
admet-852	180	3	has	have	AUX
admet-852	180	4	been	be	AUX
admet-852	180	5	poorly	poorly	ADV
admet-852	180	6	predicted	predict	VERB
admet-852	180	7	by	by	ADP
admet-852	180	8	other	other	ADJ
admet-852	180	9	authors	author	NOUN
admet-852	180	10	[	[	X
admet-852	180	11	29,40	29,40	NUM
admet-852	180	12	]	]	X
admet-852	180	13	,	,	PUNCT
admet-852	180	14	which	which	PRON
admet-852	180	15	has	have	VERB
admet-852	180	16	conflicting	conflict	VERB
admet-852	180	17	solubility	solubility	NOUN
admet-852	180	18	data	datum	NOUN
admet-852	180	19	reported	report	VERB
admet-852	180	20	in	in	ADP
admet-852	180	21	the	the	DET
admet-852	180	22	literature	literature	NOUN
admet-852	180	23	attributed	attribute	VERB
admet-852	180	24	to	to	ADP
admet-852	180	25	drug	drug	NOUN
admet-852	180	26	degradation	degradation	NOUN
admet-852	180	27	.	.	PUNCT
admet-852	181	1	the	the	DET
admet-852	181	2	low	low	ADJ
admet-852	181	3	representation	representation	NOUN
admet-852	181	4	of	of	ADP
admet-852	181	5	high	high	ADJ
admet-852	181	6	solubility	solubility	NOUN
admet-852	181	7	compounds	compound	VERB
admet-852	181	8	within	within	ADP
admet-852	181	9	the	the	DET
admet-852	181	10	database	database	NOUN
admet-852	181	11	(	(	PUNCT
admet-852	181	12	7	7	NUM
admet-852	181	13	%	%	NOUN
admet-852	181	14	)	)	PUNCT
admet-852	181	15	could	could	AUX
admet-852	181	16	influence	influence	VERB
admet-852	181	17	the	the	DET
admet-852	181	18	large	large	ADJ
admet-852	181	19	prediction	prediction	NOUN
admet-852	181	20	error	error	NOUN
admet-852	181	21	for	for	ADP
admet-852	181	22	the	the	DET
admet-852	181	23	enalapril	enalapril	NOUN
admet-852	181	24	.	.	PUNCT
admet-852	182	1	however	however	ADV
admet-852	182	2	,	,	PUNCT
admet-852	182	3	the	the	DET
admet-852	182	4	solubility	solubility	NOUN
admet-852	182	5	values	value	NOUN
admet-852	182	6	reported	report	VERB
admet-852	182	7	for	for	ADP
admet-852	182	8	external	external	ADJ
admet-852	182	9	set	set	NOUN
admet-852	182	10	i	i	PRON
admet-852	182	11	were	be	AUX
admet-852	182	12	intrinsic	intrinsic	ADJ
admet-852	182	13	solubility	solubility	NOUN
admet-852	182	14	values	value	NOUN
admet-852	182	15	,	,	PUNCT
admet-852	182	16	while	while	SCONJ
admet-852	182	17	the	the	DET
admet-852	182	18	consensus	consensus	NOUN
admet-852	182	19	model	model	NOUN
admet-852	182	20	was	be	AUX
admet-852	182	21	developed	develop	VERB
admet-852	182	22	with	with	ADP
admet-852	182	23	molecules	molecule	NOUN
admet-852	182	24	with	with	ADP
admet-852	182	25	aqueous	aqueous	ADJ
admet-852	182	26	solubility	solubility	NOUN
admet-852	182	27	.	.	PUNCT
admet-852	183	1	this	this	PRON
admet-852	183	2	suggests	suggest	VERB
admet-852	183	3	,	,	PUNCT
admet-852	183	4	that	that	SCONJ
admet-852	183	5	in	in	ADP
admet-852	183	6	the	the	DET
admet-852	183	7	first	first	ADJ
admet-852	183	8	case	case	NOUN
admet-852	183	9	the	the	DET
admet-852	183	10	value	value	NOUN
admet-852	183	11	corresponds	correspond	VERB
admet-852	183	12	to	to	ADP
admet-852	183	13	the	the	DET
admet-852	183	14	solubility	solubility	NOUN
admet-852	183	15	of	of	ADP
admet-852	183	16	a	a	DET
admet-852	183	17	compound	compound	NOUN
admet-852	183	18	in	in	ADP
admet-852	183	19	its	its	PRON
admet-852	183	20	free	free	ADJ
admet-852	183	21	acid	acid	NOUN
admet-852	183	22	or	or	CCONJ
admet-852	183	23	base	base	NOUN
admet-852	183	24	form	form	NOUN
admet-852	183	25	at	at	ADP
admet-852	183	26	a	a	DET
admet-852	183	27	ph	ph	NOUN
admet-852	183	28	where	where	SCONJ
admet-852	183	29	it	it	PRON
admet-852	183	30	is	be	AUX
admet-852	183	31	completely	completely	ADV
admet-852	183	32	non	non	ADJ
admet-852	183	33	-	-	ADJ
admet-852	183	34	ionized	ionized	ADJ
admet-852	183	35	,	,	PUNCT
admet-852	183	36	and	and	CCONJ
admet-852	183	37	in	in	ADP
admet-852	183	38	the	the	DET
admet-852	183	39	second	second	ADJ
admet-852	183	40	case	case	NOUN
admet-852	183	41	the	the	DET
admet-852	183	42	solubility	solubility	NOUN
admet-852	183	43	depends	depend	VERB
admet-852	183	44	on	on	ADP
admet-852	183	45	the	the	DET
admet-852	183	46	ph	ph	NOUN
admet-852	183	47	used	use	VERB
admet-852	183	48	to	to	PART
admet-852	183	49	perform	perform	VERB
admet-852	183	50	the	the	DET
admet-852	183	51	measurements	measurement	NOUN
admet-852	183	52	and	and	CCONJ
admet-852	183	53	therefore	therefore	ADV
admet-852	183	54	can	can	AUX
admet-852	183	55	be	be	AUX
admet-852	183	56	different	different	ADJ
admet-852	183	57	for	for	ADP
admet-852	183	58	ionizable	ionizable	ADJ
admet-852	183	59	compounds	compound	NOUN
admet-852	183	60	.	.	PUNCT
admet-852	184	1	in	in	ADP
admet-852	184	2	general	general	ADJ
admet-852	184	3	,	,	PUNCT
admet-852	184	4	the	the	DET
admet-852	184	5	aqueous	aqueous	ADJ
admet-852	184	6	solubility	solubility	NOUN
admet-852	184	7	is	be	AUX
admet-852	184	8	greater	great	ADJ
admet-852	184	9	than	than	ADP
admet-852	184	10	or	or	CCONJ
admet-852	184	11	equal	equal	ADJ
admet-852	184	12	to	to	ADP
admet-852	184	13	the	the	DET
admet-852	184	14	intrinsic	intrinsic	ADJ
admet-852	184	15	solubility	solubility	NOUN
admet-852	184	16	[	[	X
admet-852	184	17	2	2	NUM
admet-852	184	18	]	]	PUNCT
admet-852	184	19	.	.	PUNCT
admet-852	185	1	considering	consider	VERB
admet-852	185	2	the	the	DET
admet-852	185	3	above	above	ADJ
admet-852	185	4	,	,	PUNCT
admet-852	185	5	the	the	DET
admet-852	185	6	intrinsic	intrinsic	ADJ
admet-852	185	7	solubility	solubility	NOUN
admet-852	185	8	values	value	NOUN
admet-852	185	9	for	for	ADP
admet-852	185	10	folic	folic	ADJ
admet-852	185	11	acid	acid	NOUN
admet-852	185	12	,	,	PUNCT
admet-852	185	13	amiodarone	amiodarone	NOUN
admet-852	185	14	,	,	PUNCT
admet-852	185	15	enalapril	enalapril	PROPN
admet-852	185	16	,	,	PUNCT
admet-852	185	17	antipyrine	antipyrine	NOUN
admet-852	185	18	and	and	CCONJ
admet-852	185	19	cisapride	cisapride	NOUN
admet-852	185	20	were	be	AUX
admet-852	185	21	replaced	replace	VERB
admet-852	185	22	by	by	ADP
admet-852	185	23	aqueous	aqueous	ADJ
admet-852	185	24	solubility	solubility	NOUN
admet-852	185	25	data	datum	NOUN
admet-852	185	26	collected	collect	VERB
admet-852	185	27	in	in	ADP
admet-852	185	28	different	different	ADJ
admet-852	185	29	publications	publication	NOUN
admet-852	185	30	(	(	PUNCT
admet-852	185	31	see	see	VERB
admet-852	185	32	table	table	NOUN
admet-852	185	33	3	3	NUM
admet-852	185	34	)	)	PUNCT
admet-852	185	35	.	.	PUNCT
admet-852	186	1	for	for	ADP
admet-852	186	2	folic	folic	ADJ
admet-852	186	3	acid	acid	NOUN
admet-852	186	4	,	,	PUNCT
admet-852	186	5	amiodarone	amiodarone	NOUN
admet-852	186	6	and	and	CCONJ
admet-852	186	7	cisapride	cisapride	VERB
admet-852	186	8	our	our	PRON
admet-852	186	9	model	model	NOUN
admet-852	186	10	predicts	predict	NOUN
admet-852	186	11	values	value	NOUN
admet-852	186	12	higher	high	ADJ
admet-852	186	13	than	than	ADP
admet-852	186	14	the	the	DET
admet-852	186	15	reported	report	VERB
admet-852	186	16	intrinsic	intrinsic	ADJ
admet-852	186	17	solubility	solubility	NOUN
admet-852	186	18	value	value	NOUN
admet-852	186	19	,	,	PUNCT
admet-852	186	20	and	and	CCONJ
admet-852	186	21	closer	close	ADV
admet-852	186	22	to	to	ADP
admet-852	186	23	the	the	DET
admet-852	186	24	experimental	experimental	ADJ
admet-852	186	25	aqueous	aqueous	ADJ
admet-852	186	26	solubility	solubility	NOUN
admet-852	186	27	(	(	PUNCT
admet-852	186	28	ph	ph	VERB
admet-852	186	29	around	around	ADP
admet-852	186	30	6.8	6.8	NUM
admet-852	186	31	)	)	PUNCT
admet-852	186	32	reported	report	VERB
admet-852	186	33	in	in	ADP
admet-852	186	34	the	the	DET
admet-852	186	35	literature	literature	NOUN
admet-852	186	36	.	.	PUNCT
admet-852	187	1	in	in	ADP
admet-852	187	2	the	the	DET
admet-852	187	3	case	case	NOUN
admet-852	187	4	of	of	ADP
admet-852	187	5	enalapril	enalapril	NOUN
admet-852	187	6	,	,	PUNCT
admet-852	187	7	the	the	DET
admet-852	187	8	reported	report	VERB
admet-852	187	9	intrinsic	intrinsic	ADJ
admet-852	187	10	solubility	solubility	NOUN
admet-852	187	11	value	value	NOUN
admet-852	187	12	is	be	AUX
admet-852	187	13	for	for	ADP
admet-852	187	14	enalapril	enalapril	NOUN
admet-852	187	15	maleate	maleate	NOUN
admet-852	187	16	and	and	CCONJ
admet-852	187	17	not	not	PART
admet-852	187	18	for	for	ADP
admet-852	187	19	the	the	DET
admet-852	187	20	free	free	ADJ
admet-852	187	21	base	base	NOUN
admet-852	187	22	(	(	PUNCT
admet-852	187	23	enalapril	enalapril	PROPN
admet-852	187	24	)	)	PUNCT
admet-852	187	25	,	,	PUNCT
admet-852	187	26	in	in	ADP
admet-852	187	27	this	this	DET
admet-852	187	28	sense	sense	NOUN
admet-852	187	29	our	our	PRON
admet-852	187	30	prediction	prediction	NOUN
admet-852	187	31	is	be	AUX
admet-852	187	32	closer	close	ADJ
admet-852	187	33	to	to	ADP
admet-852	187	34	the	the	DET
admet-852	187	35	free	free	ADJ
admet-852	187	36	base	base	NOUN
admet-852	187	37	(	(	PUNCT
admet-852	187	38	input	input	NOUN
admet-852	187	39	structure	structure	NOUN
admet-852	187	40	)	)	PUNCT
admet-852	187	41	.	.	PUNCT
admet-852	188	1	considering	consider	VERB
admet-852	188	2	the	the	DET
admet-852	188	3	variability	variability	NOUN
admet-852	188	4	described	describe	VERB
admet-852	188	5	for	for	ADP
admet-852	188	6	antipyrine	antipyrine	NOUN
admet-852	188	7	,	,	PUNCT
admet-852	188	8	we	we	PRON
admet-852	188	9	found	find	VERB
admet-852	188	10	that	that	SCONJ
admet-852	188	11	the	the	DET
admet-852	188	12	value	value	NOUN
admet-852	188	13	predicted	predict	VERB
admet-852	188	14	by	by	ADP
admet-852	188	15	our	our	PRON
admet-852	188	16	model	model	NOUN
admet-852	188	17	was	be	AUX
admet-852	188	18	close	close	ADJ
admet-852	188	19	to	to	ADP
admet-852	188	20	other	other	ADJ
admet-852	188	21	reported	report	VERB
admet-852	188	22	experimental	experimental	ADJ
admet-852	188	23	values	value	NOUN
admet-852	188	24	.	.	PUNCT
admet-852	189	1	finally	finally	ADV
admet-852	189	2	,	,	PUNCT
admet-852	189	3	the	the	DET
admet-852	189	4	prediction	prediction	NOUN
admet-852	189	5	of	of	ADP
admet-852	189	6	the	the	DET
admet-852	189	7	external	external	ADJ
admet-852	189	8	set	set	NOUN
admet-852	189	9	i	i	PRON
admet-852	189	10	improved	improve	VERB
admet-852	189	11	significantly	significantly	ADV
admet-852	189	12	,	,	PUNCT
admet-852	189	13	considering	consider	VERB
admet-852	189	14	the	the	DET
admet-852	189	15	new	new	ADJ
admet-852	189	16	aqueous	aqueous	ADJ
admet-852	189	17	solubility	solubility	NOUN
admet-852	189	18	values	value	NOUN
admet-852	189	19	for	for	ADP
admet-852	189	20	these	these	DET
admet-852	189	21	five	five	NUM
admet-852	189	22	compounds	compound	NOUN
admet-852	189	23	,	,	PUNCT
admet-852	189	24	with	with	ADP
admet-852	189	25	better	well	ADJ
admet-852	189	26	results	result	NOUN
admet-852	189	27	for	for	ADP
admet-852	189	28	series	series	PROPN
admet-852	189	29	ts1	ts1	PROPN
admet-852	189	30	,	,	PUNCT
admet-852	189	31	ts2	ts2	NOUN
admet-852	189	32	and	and	CCONJ
admet-852	189	33	ts4	ts4	PRON
admet-852	189	34	(	(	PUNCT
admet-852	189	35	r2=	r2=	PROPN
admet-852	189	36	0.72	0.72	NUM
admet-852	189	37	-	-	SYM
admet-852	189	38	0.87	0.87	NUM
admet-852	189	39	,	,	PUNCT
admet-852	189	40	rmse	rmse	NOUN
admet-852	189	41	=	=	SYM
admet-852	189	42	0.65	0.65	NUM
admet-852	189	43	-	-	PUNCT
admet-852	189	44	0.79	0.79	NUM
admet-852	189	45	)	)	PUNCT
admet-852	189	46	,	,	PUNCT
admet-852	189	47	and	and	CCONJ
admet-852	189	48	the	the	DET
admet-852	189	49	lowest	low	ADJ
admet-852	189	50	prediction	prediction	NOUN
admet-852	189	51	was	be	AUX
admet-852	189	52	for	for	ADP
admet-852	189	53	set	set	ADJ
admet-852	189	54	ts3	ts3	PROPN
admet-852	189	55	(	(	PUNCT
admet-852	189	56	r2=	r2=	PROPN
admet-852	189	57	0.51	0.51	NUM
admet-852	189	58	,	,	PUNCT
admet-852	189	59	rmse	rmse	NOUN
admet-852	189	60	=	=	SYM
admet-852	189	61	0.85	0.85	NUM
admet-852	189	62	)	)	PUNCT
admet-852	189	63	.	.	PUNCT
admet-852	190	1	table	table	NOUN
admet-852	190	2	3	3	NUM
admet-852	190	3	.	.	PUNCT
admet-852	190	4	aqueous	aqueous	ADJ
admet-852	190	5	solubility	solubility	NOUN
admet-852	190	6	values	value	NOUN
admet-852	190	7	for	for	ADP
admet-852	190	8	the	the	DET
admet-852	190	9	five	five	NUM
admet-852	190	10	outlier	outlier	NOUN
admet-852	190	11	compounds	compound	NOUN
admet-852	190	12	detected	detect	VERB
admet-852	190	13	with	with	ADP
admet-852	190	14	the	the	DET
admet-852	190	15	consensus	consensus	NOUN
admet-852	190	16	model	model	NOUN
admet-852	190	17	compound	compound	NOUN
admet-852	190	18	log	log	PROPN
admet-852	190	19	s	s	VERB
admet-852	190	20	a	a	DET
admet-852	190	21	exp	exp	NOUN
admet-852	190	22	log	log	NOUN
admet-852	190	23	s	s	PART
admet-852	190	24	b	b	NOUN
admet-852	190	25	pred	pre	VERB
admet-852	190	26	log	log	NOUN
admet-852	190	27	s	s	NOUN
admet-852	190	28	c	c	NOUN
admet-852	190	29	exp	exp	NOUN
admet-852	190	30	reference	reference	NOUN
admet-852	190	31	folic	folic	NOUN
admet-852	190	32	acid	acid	NOUN
admet-852	190	33	-5.96	-5.96	PROPN
admet-852	190	34	-2.96	-2.96	ADP
admet-852	190	35	>	>	X
admet-852	190	36	-2.87	-2.87	NUM
admet-852	190	37	[	[	X
admet-852	190	38	41	41	NUM
admet-852	190	39	]	]	PUNCT
admet-852	190	40	antipyrine	antipyrine	NOUN
admet-852	190	41	0.45	0.45	NUM
admet-852	190	42	-1.95	-1.95	NUM
admet-852	190	43	-0.58	-0.58	NOUN
admet-852	191	1	[	[	X
admet-852	191	2	42	42	NUM
admet-852	191	3	]	]	PUNCT
admet-852	191	4	amiodarone	amiodarone	PROPN
admet-852	191	5	-10.4	-10.4	NUM
admet-852	191	6	-7.51	-7.51	NOUN
admet-852	191	7	<	<	X
admet-852	191	8	-7.17	-7.17	NOUN
admet-852	192	1	[	[	X
admet-852	192	2	42	42	NUM
admet-852	192	3	]	]	PUNCT
admet-852	192	4	cisapride	cisapride	NOUN
admet-852	192	5	-6.78	-6.78	VERB
admet-852	192	6	-4.23	-4.23	NUM
admet-852	192	7	-4.7	-4.7	NOUN
admet-852	193	1	[	[	X
admet-852	193	2	42	42	NUM
admet-852	193	3	]	]	X
admet-852	193	4	enalapril	enalapril	NOUN
admet-852	193	5	-1.36	-1.36	NUM
admet-852	193	6	-3.48	-3.48	NOUN
admet-852	193	7	-3.33	-3.33	NUM
admet-852	194	1	[	[	X
admet-852	194	2	4	4	X
admet-852	194	3	]	]	PUNCT
admet-852	194	4	a	a	DET
admet-852	194	5	experimental	experimental	ADJ
admet-852	194	6	intrinsic	intrinsic	ADJ
admet-852	194	7	solubility	solubility	NOUN
admet-852	194	8	values	value	NOUN
admet-852	194	9	[	[	X
admet-852	194	10	29	29	NUM
admet-852	194	11	]	]	PUNCT
admet-852	194	12	;	;	PUNCT
admet-852	194	13	b	b	X
admet-852	194	14	aqueous	aqueous	ADJ
admet-852	194	15	solubility	solubility	NOUN
admet-852	194	16	predicted	predict	VERB
admet-852	194	17	with	with	ADP
admet-852	194	18	the	the	DET
admet-852	194	19	consensus	consensus	NOUN
admet-852	194	20	model	model	NOUN
admet-852	194	21	;	;	PUNCT
admet-852	194	22	c	c	PROPN
admet-852	194	23	experimental	experimental	ADJ
admet-852	194	24	aqueous	aqueous	ADJ
admet-852	194	25	solubility	solubility	NOUN
admet-852	194	26	values	value	NOUN
admet-852	194	27	collected	collect	VERB
admet-852	194	28	from	from	ADP
admet-852	194	29	literature	literature	NOUN
admet-852	194	30	.	.	PUNCT
admet-852	195	1	the	the	DET
admet-852	195	2	prediction	prediction	NOUN
admet-852	195	3	of	of	ADP
admet-852	195	4	aqueous	aqueous	ADJ
admet-852	195	5	solubility	solubility	NOUN
admet-852	195	6	for	for	ADP
admet-852	195	7	all	all	DET
admet-852	195	8	datasets	dataset	NOUN
admet-852	195	9	of	of	ADP
admet-852	195	10	the	the	DET
admet-852	195	11	external	external	ADJ
admet-852	195	12	set	set	NOUN
admet-852	195	13	i	i	PRON
admet-852	195	14	was	be	AUX
admet-852	195	15	also	also	ADV
admet-852	195	16	evaluated	evaluate	VERB
admet-852	195	17	using	use	VERB
admet-852	195	18	pipeline	pipeline	NOUN
admet-852	195	19	pilot	pilot	NOUN
admet-852	195	20	software	software	NOUN
admet-852	196	1	[	[	X
admet-852	196	2	43	43	NUM
admet-852	196	3	]	]	PUNCT
admet-852	196	4	(	(	PUNCT
admet-852	196	5	see	see	VERB
admet-852	196	6	table	table	NOUN
admet-852	196	7	4	4	NUM
admet-852	196	8	)	)	PUNCT
admet-852	196	9	.	.	PUNCT
admet-852	197	1	the	the	DET
admet-852	197	2	aqueous	aqueous	ADJ
admet-852	197	3	solubility	solubility	NOUN
admet-852	197	4	pipeline	pipeline	NOUN
admet-852	197	5	pilot	pilot	NOUN
admet-852	197	6	algorithm	algorithm	NOUN
admet-852	197	7	is	be	AUX
admet-852	197	8	built	build	VERB
admet-852	197	9	-	-	PUNCT
admet-852	197	10	in	in	ADP
admet-852	197	11	and	and	CCONJ
admet-852	197	12	provided	provide	VERB
admet-852	197	13	as	as	ADP
admet-852	197	14	a	a	DET
admet-852	197	15	“	"	PUNCT
admet-852	197	16	black	black	ADJ
admet-852	197	17	box	box	NOUN
admet-852	197	18	”	"	PUNCT
admet-852	197	19	node	node	NOUN
admet-852	197	20	for	for	ADP
admet-852	197	21	prediction	prediction	NOUN
admet-852	197	22	only	only	ADV
admet-852	197	23	,	,	PUNCT
admet-852	197	24	with	with	ADP
admet-852	197	25	no	no	DET
admet-852	197	26	possibility	possibility	NOUN
admet-852	197	27	of	of	ADP
admet-852	197	28	training	training	NOUN
admet-852	197	29	or	or	CCONJ
admet-852	197	30	parameterization	parameterization	NOUN
admet-852	197	31	.	.	PUNCT
admet-852	198	1	the	the	DET
admet-852	198	2	algorithm	algorithm	NOUN
admet-852	198	3	is	be	AUX
admet-852	198	4	based	base	VERB
admet-852	198	5	on	on	ADP
admet-852	198	6	tetko	tetko	PROPN
admet-852	198	7	et	et	PROPN
admet-852	198	8	al	al	PROPN
admet-852	198	9	.	.	PROPN
admet-852	198	10	method	method	PROPN
admet-852	199	1	[	[	X
admet-852	199	2	44	44	NUM
admet-852	199	3	]	]	PUNCT
admet-852	199	4	.	.	PUNCT
admet-852	200	1	the	the	DET
admet-852	200	2	results	result	NOUN
admet-852	200	3	obtained	obtain	VERB
admet-852	200	4	demonstrate	demonstrate	VERB
admet-852	200	5	the	the	DET
admet-852	200	6	difficulty	difficulty	NOUN
admet-852	200	7	of	of	ADP
admet-852	200	8	predicting	predict	VERB
admet-852	200	9	these	these	DET
admet-852	200	10	data	datum	NOUN
admet-852	200	11	sets	set	NOUN
admet-852	200	12	.	.	PUNCT
admet-852	201	1	the	the	DET
admet-852	201	2	predictions	prediction	NOUN
admet-852	201	3	of	of	ADP
admet-852	201	4	our	our	PRON
admet-852	201	5	consensus	consensus	NOUN
admet-852	201	6	model	model	NOUN
admet-852	201	7	(	(	PUNCT
admet-852	201	8	see	see	VERB
admet-852	201	9	table	table	NOUN
admet-852	201	10	2	2	NUM
admet-852	201	11	)	)	PUNCT
admet-852	201	12	are	be	AUX
admet-852	201	13	satisfactory	satisfactory	ADJ
admet-852	201	14	in	in	ADP
admet-852	201	15	comparison	comparison	NOUN
admet-852	201	16	with	with	ADP
admet-852	201	17	these	these	DET
admet-852	201	18	results	result	NOUN
admet-852	201	19	,	,	PUNCT
admet-852	201	20	which	which	PRON
admet-852	201	21	reinforces	reinforce	VERB
admet-852	201	22	the	the	DET
admet-852	201	23	potential	potential	NOUN
admet-852	201	24	of	of	ADP
admet-852	201	25	the	the	DET
admet-852	201	26	methodology	methodology	NOUN
admet-852	201	27	developed	develop	VERB
admet-852	201	28	and	and	CCONJ
admet-852	201	29	the	the	DET
admet-852	201	30	predictive	predictive	ADJ
admet-852	201	31	capacity	capacity	NOUN
admet-852	201	32	of	of	ADP
admet-852	201	33	the	the	DET
admet-852	201	34	final	final	ADJ
admet-852	201	35	model	model	NOUN
admet-852	201	36	obtained	obtain	VERB
admet-852	201	37	.	.	PUNCT
admet-852	202	1	https://dx.doi.org/10.5599/admet.852	https://dx.doi.org/10.5599/admet.852	PROPN
admet-852	202	2	miguel	miguel	PROPN
admet-852	202	3	ángel	ángel	PROPN
admet-852	202	4	cabrera	cabrera	PROPN
admet-852	202	5	-	-	PUNCT
admet-852	202	6	pérez	pérez	NOUN
admet-852	202	7	et	et	PROPN
admet-852	202	8	al	al	PROPN
admet-852	202	9	.	.	PROPN
admet-852	202	10	admet	admet	PROPN
admet-852	202	11	&	&	CCONJ
admet-852	202	12	dmpk	dmpk	PROPN
admet-852	202	13	8(3	8(3	NUM
admet-852	202	14	)	)	PUNCT
admet-852	202	15	(	(	PUNCT
admet-852	202	16	2020	2020	NUM
admet-852	202	17	)	)	PUNCT
admet-852	202	18	251	251	NUM
admet-852	202	19	-	-	SYM
admet-852	202	20	273	273	NUM
admet-852	202	21	264	264	NUM
admet-852	202	22	table	table	NOUN
admet-852	202	23	4	4	NUM
admet-852	202	24	.	.	PUNCT
admet-852	202	25	performance	performance	NOUN
admet-852	202	26	of	of	ADP
admet-852	202	27	pipeline	pipeline	NOUN
admet-852	202	28	pilot	pilot	NOUN
admet-852	202	29	(	(	PUNCT
admet-852	202	30	pp	pp	ADP
admet-852	202	31	)	)	PUNCT
admet-852	202	32	in	in	ADP
admet-852	202	33	the	the	DET
admet-852	202	34	prediction	prediction	NOUN
admet-852	202	35	of	of	ADP
admet-852	202	36	aqueous	aqueous	ADJ
admet-852	202	37	solubility	solubility	NOUN
admet-852	202	38	for	for	ADP
admet-852	202	39	the	the	DET
admet-852	202	40	external	external	ADJ
admet-852	202	41	set	set	NOUN
admet-852	202	42	i	i	PRON
admet-852	202	43	(	(	PUNCT
admet-852	202	44	n=181	n=181	NOUN
admet-852	202	45	)	)	PUNCT
admet-852	202	46	chevillad	chevillad	NOUN
admet-852	202	47	et	et	PROPN
admet-852	202	48	al	al	PROPN
admet-852	202	49	.	.	PUNCT
admet-852	203	1	[	[	X
admet-852	203	2	8	8	NUM
admet-852	203	3	]	]	PUNCT
admet-852	203	4	showed	show	VERB
admet-852	203	5	the	the	DET
admet-852	203	6	performance	performance	NOUN
admet-852	203	7	of	of	ADP
admet-852	203	8	solubility	solubility	NOUN
admet-852	203	9	predictions	prediction	NOUN
admet-852	203	10	for	for	ADP
admet-852	203	11	different	different	ADJ
admet-852	203	12	commercial	commercial	ADJ
admet-852	203	13	software	software	NOUN
admet-852	203	14	on	on	ADP
admet-852	203	15	five	five	NUM
admet-852	203	16	data	datum	NOUN
admet-852	203	17	sets	set	NOUN
admet-852	203	18	.	.	PUNCT
admet-852	204	1	table	table	NOUN
admet-852	204	2	5	5	NUM
admet-852	204	3	shows	show	VERB
admet-852	204	4	the	the	DET
admet-852	204	5	comparison	comparison	NOUN
admet-852	204	6	between	between	ADP
admet-852	204	7	the	the	DET
admet-852	204	8	results	result	NOUN
admet-852	204	9	described	describe	VERB
admet-852	204	10	in	in	ADP
admet-852	204	11	this	this	DET
admet-852	204	12	study	study	NOUN
admet-852	204	13	and	and	CCONJ
admet-852	204	14	our	our	PRON
admet-852	204	15	results	result	NOUN
admet-852	204	16	for	for	ADP
admet-852	204	17	the	the	DET
admet-852	204	18	test	test	NOUN
admet-852	204	19	set	set	VERB
admet-852	204	20	2	2	NUM
admet-852	204	21	(	(	PUNCT
admet-852	204	22	in	in	ADP
admet-852	204	23	this	this	DET
admet-852	204	24	paper	paper	NOUN
admet-852	204	25	)	)	PUNCT
admet-852	204	26	,	,	PUNCT
admet-852	204	27	originally	originally	ADV
admet-852	204	28	used	use	VERB
admet-852	204	29	in	in	ADP
admet-852	204	30	the	the	DET
admet-852	204	31	first	first	ADJ
admet-852	204	32	solubility	solubility	NOUN
admet-852	204	33	challenge	challenge	NOUN
admet-852	204	34	.	.	PUNCT
admet-852	205	1	the	the	DET
admet-852	205	2	results	result	NOUN
admet-852	205	3	obtained	obtain	VERB
admet-852	205	4	in	in	ADP
admet-852	205	5	our	our	PRON
admet-852	205	6	proposal	proposal	NOUN
admet-852	205	7	(	(	PUNCT
admet-852	205	8	r2=	r2=	PROPN
admet-852	205	9	0.56	0.56	NUM
admet-852	205	10	,	,	PUNCT
admet-852	205	11	rmse	rmse	NOUN
admet-852	205	12	=	=	SYM
admet-852	205	13	0.93	0.93	NUM
admet-852	205	14	)	)	PUNCT
admet-852	205	15	suggest	suggest	VERB
admet-852	205	16	a	a	DET
admet-852	205	17	good	good	ADJ
admet-852	205	18	performance	performance	NOUN
admet-852	205	19	compared	compare	VERB
admet-852	205	20	to	to	ADP
admet-852	205	21	the	the	DET
admet-852	205	22	models	model	NOUN
admet-852	205	23	with	with	ADP
admet-852	205	24	the	the	DET
admet-852	205	25	best	good	ADJ
admet-852	205	26	individual	individual	ADJ
admet-852	205	27	predictions	prediction	NOUN
admet-852	205	28	(	(	PUNCT
admet-852	205	29	avdeef	avdeef	NOUN
admet-852	205	30	and	and	CCONJ
admet-852	205	31	qikprop	qikprop	NOUN
admet-852	205	32	-	-	PUNCT
admet-852	205	33	ci	ci	NOUN
admet-852	205	34	)	)	PUNCT
admet-852	205	35	.	.	PUNCT
admet-852	206	1	however	however	ADV
admet-852	206	2	,	,	PUNCT
admet-852	206	3	when	when	SCONJ
admet-852	206	4	the	the	DET
admet-852	206	5	intrinsic	intrinsic	ADJ
admet-852	206	6	solubility	solubility	NOUN
admet-852	206	7	value	value	NOUN
admet-852	206	8	of	of	ADP
admet-852	206	9	the	the	DET
admet-852	206	10	folic	folic	ADJ
admet-852	206	11	acid	acid	NOUN
admet-852	206	12	(	(	PUNCT
admet-852	206	13	one	one	NUM
admet-852	206	14	of	of	ADP
admet-852	206	15	the	the	DET
admet-852	206	16	five	five	NUM
admet-852	206	17	outliers	outlier	NOUN
admet-852	206	18	detected	detect	VERB
admet-852	206	19	for	for	ADP
admet-852	206	20	all	all	DET
admet-852	206	21	external	external	ADJ
admet-852	206	22	set	set	NOUN
admet-852	206	23	i	i	NOUN
admet-852	206	24	)	)	PUNCT
admet-852	206	25	was	be	AUX
admet-852	206	26	replaced	replace	VERB
admet-852	206	27	by	by	ADP
admet-852	206	28	the	the	DET
admet-852	206	29	aqueous	aqueous	ADJ
admet-852	206	30	solubility	solubility	NOUN
admet-852	206	31	value	value	NOUN
admet-852	206	32	,	,	PUNCT
admet-852	206	33	the	the	DET
admet-852	206	34	results	result	NOUN
admet-852	206	35	significantly	significantly	ADV
admet-852	206	36	improved	improve	VERB
admet-852	206	37	(	(	PUNCT
admet-852	206	38	r2=	r2=	PROPN
admet-852	206	39	0.72	0.72	NUM
admet-852	206	40	,	,	PUNCT
admet-852	206	41	rmse	rmse	NOUN
admet-852	206	42	=	=	NOUN
admet-852	206	43	0.73	0.73	NUM
admet-852	206	44	)	)	PUNCT
admet-852	206	45	.	.	PUNCT
admet-852	207	1	figure	figure	NOUN
admet-852	207	2	7	7	NUM
admet-852	207	3	shows	show	VERB
admet-852	207	4	an	an	DET
admet-852	207	5	analysis	analysis	NOUN
admet-852	207	6	of	of	ADP
admet-852	207	7	the	the	DET
admet-852	207	8	occurrences	occurrence	NOUN
admet-852	207	9	of	of	ADP
admet-852	207	10	138	138	NUM
admet-852	207	11	variables	variable	NOUN
admet-852	207	12	selected	select	VERB
admet-852	207	13	by	by	ADP
admet-852	207	14	supervised	supervised	ADJ
admet-852	207	15	recursive	recursive	ADJ
admet-852	207	16	variable	variable	ADJ
admet-852	207	17	selection	selection	NOUN
admet-852	207	18	after	after	ADP
admet-852	207	19	completing	complete	VERB
admet-852	207	20	the	the	DET
admet-852	207	21	five	five	NUM
admet-852	207	22	iterations	iteration	NOUN
admet-852	207	23	of	of	ADP
admet-852	207	24	our	our	PRON
admet-852	207	25	modeling	modeling	NOUN
admet-852	207	26	workflow	workflow	NOUN
admet-852	207	27	.	.	PUNCT
admet-852	208	1	the	the	DET
admet-852	208	2	most	most	ADV
admet-852	208	3	frequent	frequent	ADJ
admet-852	208	4	descriptors	descriptor	NOUN
admet-852	208	5	were	be	AUX
admet-852	208	6	ranked	rank	VERB
admet-852	208	7	by	by	ADP
admet-852	208	8	their	their	PRON
admet-852	208	9	importance	importance	NOUN
admet-852	208	10	(	(	PUNCT
admet-852	208	11	only	only	ADV
admet-852	208	12	the	the	DET
admet-852	208	13	first	first	ADJ
admet-852	208	14	30	30	NUM
admet-852	208	15	descriptors	descriptor	NOUN
admet-852	208	16	are	be	AUX
admet-852	208	17	shown	show	VERB
admet-852	208	18	)	)	PUNCT
admet-852	208	19	,	,	PUNCT
admet-852	208	20	which	which	PRON
admet-852	208	21	means	mean	VERB
admet-852	208	22	that	that	SCONJ
admet-852	208	23	only	only	ADV
admet-852	208	24	a	a	DET
admet-852	208	25	few	few	ADJ
admet-852	208	26	of	of	ADP
admet-852	208	27	the	the	DET
admet-852	208	28	descriptors	descriptor	NOUN
admet-852	208	29	contribute	contribute	VERB
admet-852	208	30	significantly	significantly	ADV
admet-852	208	31	to	to	ADP
admet-852	208	32	the	the	DET
admet-852	208	33	model	model	NOUN
admet-852	208	34	.	.	PUNCT
admet-852	209	1	among	among	ADP
admet-852	209	2	the	the	DET
admet-852	209	3	most	most	ADV
admet-852	209	4	frequent	frequent	ADJ
admet-852	209	5	descriptors	descriptor	NOUN
admet-852	209	6	are	be	AUX
admet-852	209	7	variables	variable	NOUN
admet-852	209	8	related	relate	VERB
admet-852	209	9	to	to	ADP
admet-852	209	10	hydrophobicity	hydrophobicity	NOUN
admet-852	209	11	(	(	PUNCT
admet-852	209	12	partition	partition	NOUN
admet-852	209	13	coefficients	coefficient	NOUN
admet-852	209	14	such	such	ADJ
admet-852	209	15	as	as	ADP
admet-852	209	16	alogp	alogp	NOUN
admet-852	209	17	and	and	CCONJ
admet-852	209	18	slogp	slogp	NOUN
admet-852	209	19	)	)	PUNCT
admet-852	209	20	,	,	PUNCT
admet-852	209	21	steric	steric	ADJ
admet-852	209	22	(	(	PUNCT
admet-852	209	23	number	number	NOUN
admet-852	209	24	of	of	ADP
admet-852	209	25	aromatic	aromatic	ADJ
admet-852	209	26	rings	ring	NOUN
admet-852	209	27	,	,	PUNCT
admet-852	209	28	number	number	NOUN
admet-852	209	29	of	of	ADP
admet-852	209	30	saturated	saturate	VERB
admet-852	209	31	rings	ring	NOUN
admet-852	209	32	,	,	PUNCT
admet-852	209	33	etc	etc	X
admet-852	209	34	.	.	X
admet-852	209	35	)	)	PUNCT
admet-852	209	36	,	,	PUNCT
admet-852	209	37	hydrogen	hydrogen	NOUN
admet-852	209	38	bonding	bonding	NOUN
admet-852	209	39	(	(	PUNCT
admet-852	209	40	labute´s	labute´s	NOUN
admet-852	209	41	approximate	approximate	ADJ
admet-852	209	42	surface	surface	NOUN
admet-852	209	43	area	area	NOUN
admet-852	209	44	,	,	PUNCT
admet-852	209	45	topological	topological	ADJ
admet-852	209	46	polar	polar	ADJ
admet-852	209	47	surface	surface	NOUN
admet-852	209	48	area	area	NOUN
admet-852	209	49	,	,	PUNCT
admet-852	209	50	etc	etc	X
admet-852	209	51	.	.	X
admet-852	209	52	)	)	PUNCT
admet-852	209	53	,	,	PUNCT
admet-852	209	54	molecular	molecular	ADJ
admet-852	209	55	flexibility	flexibility	NOUN
admet-852	209	56	(	(	PUNCT
admet-852	209	57	number	number	NOUN
admet-852	209	58	of	of	ADP
admet-852	209	59	rotatable	rotatable	ADJ
admet-852	209	60	bonds	bond	NOUN
admet-852	209	61	,	,	PUNCT
admet-852	209	62	rotatable	rotatable	ADJ
admet-852	209	63	bond	bond	NOUN
admet-852	209	64	fraction	fraction	NOUN
admet-852	209	65	,	,	PUNCT
admet-852	209	66	etc	etc	X
admet-852	209	67	.	.	X
admet-852	209	68	)	)	PUNCT
admet-852	209	69	,	,	PUNCT
admet-852	209	70	electrostatic	electrostatic	ADJ
admet-852	209	71	(	(	PUNCT
admet-852	209	72	mean	mean	PROPN
admet-852	209	73	atomic	atomic	PROPN
admet-852	209	74	sanderson	sanderson	PROPN
admet-852	209	75	electronegativity	electronegativity	PROPN
admet-852	209	76	,	,	PUNCT
admet-852	209	77	mean	mean	VERB
admet-852	209	78	first	first	ADJ
admet-852	209	79	ionization	ionization	NOUN
admet-852	209	80	potentials	potential	VERB
admet-852	209	81	)	)	PUNCT
admet-852	209	82	and	and	CCONJ
admet-852	209	83	topological	topological	ADJ
admet-852	209	84	interactions	interaction	NOUN
admet-852	209	85	[	[	X
admet-852	209	86	45	45	NUM
admet-852	209	87	]	]	PUNCT
admet-852	209	88	.	.	PUNCT
admet-852	210	1	most	most	ADJ
admet-852	210	2	of	of	ADP
admet-852	210	3	these	these	DET
admet-852	210	4	descriptors	descriptor	NOUN
admet-852	210	5	have	have	AUX
admet-852	210	6	been	be	AUX
admet-852	210	7	highlighted	highlight	VERB
admet-852	210	8	by	by	ADP
admet-852	210	9	other	other	ADJ
admet-852	210	10	authors	author	NOUN
admet-852	210	11	for	for	ADP
admet-852	210	12	their	their	PRON
admet-852	210	13	correlation	correlation	NOUN
admet-852	210	14	with	with	ADP
admet-852	210	15	solubility	solubility	NOUN
admet-852	210	16	[	[	X
admet-852	210	17	29	29	NUM
admet-852	210	18	]	]	X
admet-852	211	1	[	[	X
admet-852	211	2	46	46	NUM
admet-852	211	3	]	]	PUNCT
admet-852	211	4	.	.	PUNCT
admet-852	212	1	in	in	ADP
admet-852	212	2	other	other	ADJ
admet-852	212	3	cases	case	NOUN
admet-852	212	4	,	,	PUNCT
admet-852	212	5	they	they	PRON
admet-852	212	6	show	show	VERB
admet-852	212	7	a	a	DET
admet-852	212	8	high	high	ADJ
admet-852	212	9	correlation	correlation	NOUN
admet-852	212	10	.	.	PUNCT
admet-852	213	1	table	table	NOUN
admet-852	213	2	5	5	NUM
admet-852	213	3	.	.	PUNCT
admet-852	214	1	performance	performance	NOUN
admet-852	214	2	of	of	ADP
admet-852	214	3	different	different	ADJ
admet-852	214	4	models	model	NOUN
admet-852	214	5	published	publish	VERB
admet-852	214	6	in	in	ADP
admet-852	214	7	the	the	DET
admet-852	214	8	prediction	prediction	NOUN
admet-852	214	9	of	of	ADP
admet-852	214	10	our	our	PRON
admet-852	214	11	test	test	NOUN
admet-852	214	12	set	set	VERB
admet-852	214	13	2	2	NUM
admet-852	214	14	(	(	PUNCT
admet-852	214	15	belonging	belong	VERB
admet-852	214	16	to	to	ADP
admet-852	214	17	solubility	solubility	NOUN
admet-852	214	18	challenge	challenge	NOUN
admet-852	214	19	)	)	PUNCT
admet-852	214	20	table	table	NOUN
admet-852	214	21	6	6	NUM
admet-852	214	22	summarizes	summarize	NOUN
admet-852	214	23	the	the	DET
admet-852	214	24	statistical	statistical	ADJ
admet-852	214	25	results	result	NOUN
admet-852	214	26	of	of	ADP
admet-852	214	27	the	the	DET
admet-852	214	28	classification	classification	NOUN
admet-852	214	29	model	model	NOUN
admet-852	214	30	that	that	PRON
admet-852	214	31	was	be	AUX
admet-852	214	32	carried	carry	VERB
admet-852	214	33	out	out	ADP
admet-852	214	34	starting	start	VERB
admet-852	214	35	from	from	ADP
admet-852	214	36	the	the	DET
admet-852	214	37	regression	regression	NOUN
admet-852	214	38	model	model	NOUN
admet-852	214	39	by	by	ADP
admet-852	214	40	thresholding	thresholde	VERB
admet-852	214	41	its	its	PRON
admet-852	214	42	output	output	NOUN
admet-852	214	43	prediction	prediction	NOUN
admet-852	214	44	.	.	PUNCT
admet-852	215	1	as	as	SCONJ
admet-852	215	2	can	can	AUX
admet-852	215	3	be	be	AUX
admet-852	215	4	seen	see	VERB
admet-852	215	5	from	from	ADP
admet-852	215	6	this	this	DET
admet-852	215	7	table	table	NOUN
admet-852	215	8	,	,	PUNCT
admet-852	215	9	the	the	DET
admet-852	215	10	model	model	NOUN
admet-852	215	11	had	have	VERB
admet-852	215	12	excellent	excellent	ADJ
admet-852	215	13	balanced	balanced	ADJ
admet-852	215	14	accuracy	accuracy	NOUN
admet-852	215	15	and	and	CCONJ
admet-852	215	16	cohen	cohen	PROPN
admet-852	215	17	’s	’s	PART
admet-852	215	18	kappa	kappa	PROPN
admet-852	215	19	values	value	NOUN
admet-852	215	20	for	for	ADP
admet-852	215	21	training	training	NOUN
admet-852	215	22	and	and	CCONJ
admet-852	215	23	internal	internal	ADJ
admet-852	215	24	test	test	NOUN
admet-852	215	25	sets	set	NOUN
admet-852	215	26	.	.	PUNCT
admet-852	216	1	moreover	moreover	ADV
admet-852	216	2	,	,	PUNCT
admet-852	216	3	the	the	DET
admet-852	216	4	sensitivity	sensitivity	NOUN
admet-852	216	5	values	value	NOUN
admet-852	216	6	or	or	CCONJ
admet-852	216	7	percentage	percentage	NOUN
admet-852	216	8	of	of	ADP
admet-852	216	9	high	high	ADJ
admet-852	216	10	solubility	solubility	NOUN
admet-852	216	11	molecules	molecule	NOUN
admet-852	216	12	correctly	correctly	ADV
admet-852	216	13	predicted	predict	VERB
admet-852	216	14	,	,	PUNCT
admet-852	216	15	for	for	ADP
admet-852	216	16	training	training	NOUN
admet-852	216	17	and	and	CCONJ
admet-852	216	18	internal	internal	ADJ
admet-852	216	19	test	test	NOUN
admet-852	216	20	sets	set	NOUN
admet-852	216	21	,	,	PUNCT
admet-852	216	22	were	be	AUX
admet-852	216	23	quite	quite	ADV
admet-852	216	24	similar	similar	ADJ
admet-852	216	25	to	to	ADP
admet-852	216	26	the	the	DET
admet-852	216	27	specificity	specificity	NOUN
admet-852	216	28	values	value	NOUN
admet-852	216	29	or	or	CCONJ
admet-852	216	30	percentage	percentage	NOUN
admet-852	216	31	of	of	ADP
admet-852	216	32	low	low	ADJ
admet-852	216	33	solubility	solubility	NOUN
admet-852	216	34	molecules	molecule	NOUN
admet-852	216	35	.	.	PUNCT
admet-852	217	1	the	the	DET
admet-852	217	2	model	model	NOUN
admet-852	217	3	had	have	VERB
admet-852	217	4	very	very	ADV
admet-852	217	5	good	good	ADJ
admet-852	217	6	performance	performance	NOUN
admet-852	217	7	in	in	ADP
admet-852	217	8	the	the	DET
admet-852	217	9	prediction	prediction	NOUN
admet-852	217	10	of	of	ADP
admet-852	217	11	the	the	DET
admet-852	217	12	external	external	ADJ
admet-852	217	13	set	set	NOUN
admet-852	217	14	i	i	PRON
admet-852	217	15	,	,	PUNCT
admet-852	217	16	with	with	ADP
admet-852	217	17	accuracy	accuracy	NOUN
admet-852	217	18	values	value	NOUN
admet-852	217	19	between	between	ADP
admet-852	217	20	74	74	NUM
admet-852	217	21	-	-	SYM
admet-852	217	22	96	96	NUM
admet-852	217	23	%	%	NOUN
admet-852	217	24	and	and	CCONJ
admet-852	217	25	cohen	cohen	PROPN
admet-852	217	26	’s	’s	PROPN
admet-852	217	27	kappa	kappa	PROPN
admet-852	217	28	between	between	ADP
admet-852	217	29	0.460.86	0.460.86	PROPN
admet-852	217	30	.	.	PUNCT
admet-852	218	1	the	the	DET
admet-852	218	2	roc	roc	PROPN
admet-852	218	3	curve	curve	NOUN
admet-852	218	4	analysis	analysis	NOUN
admet-852	218	5	corroborated	corroborate	VERB
admet-852	218	6	the	the	DET
admet-852	218	7	good	good	ADJ
admet-852	218	8	performance	performance	NOUN
admet-852	218	9	of	of	ADP
admet-852	218	10	the	the	DET
admet-852	218	11	model	model	NOUN
admet-852	218	12	with	with	ADP
admet-852	218	13	areas	area	NOUN
admet-852	218	14	under	under	ADP
admet-852	218	15	curve	curve	NOUN
admet-852	218	16	of	of	ADP
admet-852	218	17	99	99	NUM
admet-852	218	18	%	%	NOUN
admet-852	218	19	,	,	PUNCT
admet-852	218	20	96	96	NUM
admet-852	218	21	%	%	NOUN
admet-852	218	22	and	and	CCONJ
admet-852	218	23	91	91	NUM
admet-852	218	24	%	%	NOUN
admet-852	218	25	for	for	ADP
admet-852	218	26	training	training	NOUN
admet-852	218	27	,	,	PUNCT
admet-852	218	28	internal	internal	ADJ
admet-852	218	29	test	test	NOUN
admet-852	218	30	and	and	CCONJ
admet-852	218	31	external	external	ADJ
admet-852	218	32	set	set	NOUN
admet-852	218	33	i	i	NOUN
admet-852	218	34	r	r	NOUN
admet-852	218	35	2	2	NUM
admet-852	218	36	rmse	rmse	NOUN
admet-852	218	37	mae	mae	PROPN
admet-852	218	38	ts1	ts1	PROPN
admet-852	218	39	0.73	0.73	NUM
admet-852	218	40	1.01	1.01	NUM
admet-852	218	41	0.79	0.79	NUM
admet-852	218	42	ts2	ts2	NOUN
admet-852	218	43	0.08	0.08	NUM
admet-852	218	44	1.34	1.34	NUM
admet-852	218	45	1.03	1.03	NUM
admet-852	218	46	ts3	ts3	PROPN
admet-852	218	47	-0.71	-0.71	PUNCT
admet-852	218	48	1.65	1.65	NUM
admet-852	218	49	1.12	1.12	NUM
admet-852	218	50	ts4	ts4	DET
admet-852	218	51	0.45	0.45	NUM
admet-852	218	52	1.59	1.59	NUM
admet-852	218	53	1.12	1.12	NUM
admet-852	218	54	all	all	DET
admet-852	218	55	data	datum	NOUN
admet-852	218	56	0.12	0.12	NUM
admet-852	218	57	1.53	1.53	NUM
admet-852	218	58	1.07	1.07	NUM
admet-852	218	59	r	r	NOUN
admet-852	218	60	2	2	NUM
admet-852	218	61	:	:	PUNCT
admet-852	218	62	the	the	DET
admet-852	218	63	squared	squared	NOUN
admet-852	218	64	of	of	ADP
admet-852	218	65	correlation	correlation	NOUN
admet-852	218	66	coefficient	coefficient	NOUN
admet-852	218	67	of	of	ADP
admet-852	218	68	regression	regression	NOUN
admet-852	218	69	,	,	PUNCT
admet-852	218	70	rmse	rmse	NOUN
admet-852	218	71	:	:	PUNCT
admet-852	218	72	root	root	NOUN
admet-852	218	73	mean	mean	VERB
admet-852	218	74	squared	square	VERB
admet-852	218	75	error	error	NOUN
admet-852	218	76	,	,	PUNCT
admet-852	218	77	mae	mae	PROPN
admet-852	218	78	:	:	PUNCT
admet-852	218	79	mean	mean	VERB
admet-852	218	80	absolute	absolute	ADJ
admet-852	218	81	error	error	NOUN
admet-852	218	82	.	.	PUNCT
admet-852	219	1	ts1	ts1	PROPN
admet-852	219	2	-	-	PUNCT
admet-852	219	3	ts4	ts4	PROPN
admet-852	219	4	:	:	PUNCT
admet-852	219	5	test	test	NOUN
admet-852	219	6	set	set	VERB
admet-852	219	7	1	1	NUM
admet-852	219	8	to	to	PART
admet-852	219	9	4	4	NUM
admet-852	219	10	solubility	solubility	NOUN
admet-852	219	11	challenge	challenge	NOUN
admet-852	219	12	(	(	PUNCT
admet-852	219	13	n	n	NOUN
admet-852	219	14	=	=	SYM
admet-852	219	15	26	26	NUM
admet-852	219	16	)	)	PUNCT
admet-852	219	17	models	model	NOUN
admet-852	219	18	r	r	NOUN
admet-852	219	19	2	2	NUM
admet-852	219	20	rmse	rmse	NOUN
admet-852	219	21	pp	pp	NOUN
admet-852	219	22	-	-	PUNCT
admet-852	219	23	solubility	solubility	NOUN
admet-852	219	24	0.29	0.29	NUM
admet-852	219	25	1.66	1.66	NUM
admet-852	219	26	pp	pp	ADV
admet-852	219	27	-	-	PUNCT
admet-852	219	28	admet	admet	NOUN
admet-852	219	29	solubility	solubility	NOUN
admet-852	219	30	0.28	0.28	NUM
admet-852	219	31	1.49	1.49	NUM
admet-852	219	32	acd	acd	NOUN
admet-852	219	33	0.53	0.53	NUM
admet-852	219	34	1.14	1.14	NUM
admet-852	219	35	moe	moe	NOUN
admet-852	219	36	0.44	0.44	NUM
admet-852	219	37	1.30	1.30	NUM
admet-852	219	38	qikprop	qikprop	NOUN
admet-852	219	39	0.34	0.34	NUM
admet-852	219	40	1.24	1.24	NUM
admet-852	219	41	qikprop	qikprop	NOUN
admet-852	219	42	-	-	PUNCT
admet-852	219	43	ci	ci	NOUN
admet-852	219	44	0.57	0.57	NUM
admet-852	219	45	1.12	1.12	NUM
admet-852	219	46	admet	admet	PROPN
admet-852	219	47	predictor	predictor	NOUN
admet-852	219	48	0.32	0.32	NUM
admet-852	219	49	1.25	1.25	NUM
admet-852	219	50	volsurf	volsurf	NOUN
admet-852	219	51	+	+	CCONJ
admet-852	219	52	0.44	0.44	NUM
admet-852	219	53	1.09	1.09	NUM
admet-852	219	54	faf	faf	NOUN
admet-852	219	55	0.18	0.18	NUM
admet-852	219	56	1.19	1.19	NUM
admet-852	219	57	vcc	vcc	NOUN
admet-852	219	58	lab	lab	NOUN
admet-852	219	59	0.39	0.39	NUM
admet-852	219	60	1.18	1.18	NUM
admet-852	219	61	isida	isida	NOUN
admet-852	219	62	0.35	0.35	NUM
admet-852	219	63	1.09	1.09	NUM
admet-852	219	64	rfr	rfr	PROPN
admet-852	219	65	[	[	X
admet-852	219	66	29	29	NUM
admet-852	219	67	]	]	X
admet-852	219	68	a	a	DET
admet-852	219	69	0.57	0.57	NUM
admet-852	219	70	b	b	NOUN
admet-852	219	71	0.92	0.92	NUM
admet-852	219	72	b	b	NOUN
admet-852	219	73	this	this	DET
admet-852	219	74	study	study	NOUN
admet-852	219	75	a	a	DET
admet-852	219	76	0.56	0.56	NUM
admet-852	219	77	0.93	0.93	NUM
admet-852	219	78	0.72	0.72	NUM
admet-852	219	79	c	c	NOUN
admet-852	219	80	0.73	0.73	NUM
admet-852	219	81	c	c	NOUN
admet-852	219	82	a	a	PRON
admet-852	219	83	in	in	ADP
admet-852	219	84	these	these	DET
admet-852	219	85	studies	study	NOUN
admet-852	219	86	,	,	PUNCT
admet-852	219	87	28	28	NUM
admet-852	219	88	compounds	compound	NOUN
admet-852	219	89	were	be	AUX
admet-852	219	90	included	include	VERB
admet-852	219	91	in	in	ADP
admet-852	219	92	the	the	DET
admet-852	219	93	second	second	ADJ
admet-852	219	94	dataset	dataset	NOUN
admet-852	219	95	.	.	PUNCT
admet-852	220	1	b	b	NOUN
admet-852	220	2	values	value	NOUN
admet-852	220	3	calculated	calculate	VERB
admet-852	220	4	from	from	ADP
admet-852	220	5	the	the	DET
admet-852	220	6	original	original	ADJ
admet-852	220	7	data	datum	NOUN
admet-852	220	8	reported	report	VERB
admet-852	220	9	in	in	ADP
admet-852	220	10	the	the	DET
admet-852	220	11	article	article	NOUN
admet-852	220	12	(	(	PUNCT
admet-852	220	13	table	table	NOUN
admet-852	220	14	a2	a2	PROPN
admet-852	220	15	)	)	PUNCT
admet-852	221	1	[	[	X
admet-852	221	2	29	29	NUM
admet-852	221	3	]	]	PUNCT
admet-852	221	4	.	.	PUNCT
admet-852	222	1	c	c	PROPN
admet-852	222	2	results	result	NOUN
admet-852	222	3	obtained	obtain	VERB
admet-852	222	4	when	when	SCONJ
admet-852	222	5	the	the	DET
admet-852	222	6	intrinsic	intrinsic	ADJ
admet-852	222	7	solubility	solubility	NOUN
admet-852	222	8	value	value	NOUN
admet-852	222	9	of	of	ADP
admet-852	222	10	folic	folic	ADJ
admet-852	222	11	acid	acid	NOUN
admet-852	222	12	(	(	PUNCT
admet-852	222	13	outlier	outlier	NOUN
admet-852	222	14	)	)	PUNCT
admet-852	222	15	was	be	AUX
admet-852	222	16	replaced	replace	VERB
admet-852	222	17	by	by	ADP
admet-852	222	18	the	the	DET
admet-852	222	19	aqueous	aqueous	ADJ
admet-852	222	20	solubility	solubility	NOUN
admet-852	222	21	value	value	NOUN
admet-852	222	22	.	.	PUNCT
admet-852	223	1	pp	pp	ADV
admet-852	223	2	:	:	PUNCT
admet-852	223	3	pipeline	pipeline	NOUN
admet-852	223	4	pilot	pilot	NOUN
admet-852	223	5	admet	admet	PROPN
admet-852	223	6	&	&	CCONJ
admet-852	223	7	dmpk	dmpk	PROPN
admet-852	223	8	8(3	8(3	NUM
admet-852	223	9	)	)	PUNCT
admet-852	223	10	(	(	PUNCT
admet-852	223	11	2020	2020	NUM
admet-852	223	12	)	)	PUNCT
admet-852	223	13	251	251	NUM
admet-852	223	14	-	-	SYM
admet-852	223	15	273	273	NUM
admet-852	223	16	in	in	ADP
admet-852	223	17	-	-	PUNCT
admet-852	223	18	silico	silico	NOUN
admet-852	223	19	solubility	solubility	NOUN
admet-852	223	20	prediction	prediction	NOUN
admet-852	223	21	with	with	ADP
admet-852	223	22	random	random	ADJ
admet-852	223	23	forest	forest	NOUN
admet-852	223	24	doi	doi	NOUN
admet-852	223	25	:	:	PUNCT
admet-852	223	26	https://dx.doi.org/10.5599/admet.852	https://dx.doi.org/10.5599/admet.852	PROPN
admet-852	223	27	265	265	NUM
admet-852	223	28	external	external	ADJ
admet-852	223	29	test	test	NOUN
admet-852	223	30	sets	set	NOUN
admet-852	223	31	,	,	PUNCT
admet-852	223	32	respectively	respectively	ADV
admet-852	223	33	.	.	PUNCT
admet-852	224	1	all	all	DET
admet-852	224	2	the	the	DET
admet-852	224	3	roc	roc	PROPN
admet-852	224	4	curves	curve	NOUN
admet-852	224	5	are	be	AUX
admet-852	224	6	depicted	depict	VERB
admet-852	224	7	in	in	ADP
admet-852	224	8	figure	figure	NOUN
admet-852	224	9	s1	s1	NOUN
admet-852	224	10	of	of	ADP
admet-852	224	11	supporting	support	VERB
admet-852	224	12	information	information	NOUN
admet-852	224	13	.	.	PUNCT
admet-852	225	1	automatic	automatic	ADJ
admet-852	225	2	workflow	workflow	NOUN
admet-852	225	3	for	for	ADP
admet-852	225	4	the	the	DET
admet-852	225	5	prediction	prediction	NOUN
admet-852	225	6	of	of	ADP
admet-852	225	7	aqueous	aqueous	ADJ
admet-852	225	8	solubility	solubility	NOUN
admet-852	225	9	the	the	DET
admet-852	225	10	final	final	ADJ
admet-852	225	11	workflow	workflow	NOUN
admet-852	225	12	integrated	integrate	VERB
admet-852	225	13	two	two	NUM
admet-852	225	14	main	main	ADJ
admet-852	225	15	sections	section	NOUN
admet-852	225	16	(	(	PUNCT
admet-852	225	17	see	see	VERB
admet-852	225	18	figure	figure	NOUN
admet-852	225	19	8)	8)	NUM
admet-852	225	20	.	.	PUNCT
admet-852	226	1	the	the	DET
admet-852	226	2	first	first	ADJ
admet-852	226	3	one	one	NUM
admet-852	226	4	was	be	AUX
admet-852	226	5	related	relate	VERB
admet-852	226	6	to	to	ADP
admet-852	226	7	the	the	DET
admet-852	226	8	development	development	NOUN
admet-852	226	9	of	of	ADP
admet-852	226	10	the	the	DET
admet-852	226	11	qspr	qspr	NOUN
admet-852	226	12	protocol	protocol	NOUN
admet-852	226	13	and	and	CCONJ
admet-852	226	14	included	include	VERB
admet-852	226	15	the	the	DET
admet-852	226	16	preprocessing	preprocessing	NOUN
admet-852	226	17	of	of	ADP
admet-852	226	18	the	the	DET
admet-852	226	19	data	datum	NOUN
admet-852	226	20	(	(	PUNCT
admet-852	226	21	data	datum	NOUN
admet-852	226	22	curation	curation	NOUN
admet-852	226	23	,	,	PUNCT
admet-852	226	24	parametrization	parametrization	NOUN
admet-852	226	25	of	of	ADP
admet-852	226	26	the	the	DET
admet-852	226	27	molecular	molecular	ADJ
admet-852	226	28	structure	structure	NOUN
admet-852	226	29	,	,	PUNCT
admet-852	226	30	etc	etc	X
admet-852	226	31	.	.	X
admet-852	226	32	)	)	PUNCT
admet-852	226	33	,	,	PUNCT
admet-852	226	34	the	the	DET
admet-852	226	35	merging	merging	NOUN
admet-852	226	36	of	of	ADP
admet-852	226	37	the	the	DET
admet-852	226	38	data	datum	NOUN
admet-852	226	39	sources	source	NOUN
admet-852	226	40	(	(	PUNCT
admet-852	226	41	combination	combination	NOUN
admet-852	226	42	of	of	ADP
admet-852	226	43	different	different	ADJ
admet-852	226	44	datasets	dataset	NOUN
admet-852	226	45	)	)	PUNCT
admet-852	226	46	and	and	CCONJ
admet-852	226	47	the	the	DET
admet-852	226	48	development	development	NOUN
admet-852	226	49	of	of	ADP
admet-852	226	50	regression	regression	NOUN
admet-852	226	51	and	and	CCONJ
admet-852	226	52	consensus	consensus	NOUN
admet-852	226	53	models	model	NOUN
admet-852	226	54	(	(	PUNCT
admet-852	226	55	recursive	recursive	ADJ
admet-852	226	56	selection	selection	NOUN
admet-852	226	57	of	of	ADP
admet-852	226	58	variables	variable	NOUN
admet-852	226	59	and	and	CCONJ
admet-852	226	60	data	datum	NOUN
admet-852	226	61	cleaning	cleaning	NOUN
admet-852	226	62	,	,	PUNCT
admet-852	226	63	data	datum	NOUN
admet-852	226	64	partition	partition	NOUN
admet-852	226	65	,	,	PUNCT
admet-852	226	66	building	building	NOUN
admet-852	226	67	,	,	PUNCT
admet-852	226	68	training	training	NOUN
admet-852	226	69	and	and	CCONJ
admet-852	226	70	validation	validation	NOUN
admet-852	226	71	of	of	ADP
admet-852	226	72	the	the	DET
admet-852	226	73	consensus	consensus	NOUN
admet-852	226	74	model	model	NOUN
admet-852	226	75	)	)	PUNCT
admet-852	226	76	.	.	PUNCT
admet-852	227	1	the	the	DET
admet-852	227	2	second	second	ADJ
admet-852	227	3	section	section	NOUN
admet-852	227	4	was	be	AUX
admet-852	227	5	designed	design	VERB
admet-852	227	6	to	to	PART
admet-852	227	7	automate	automate	VERB
admet-852	227	8	the	the	DET
admet-852	227	9	prediction	prediction	NOUN
admet-852	227	10	of	of	ADP
admet-852	227	11	a	a	DET
admet-852	227	12	new	new	ADJ
admet-852	227	13	external	external	ADJ
admet-852	227	14	set	set	NOUN
admet-852	227	15	based	base	VERB
admet-852	227	16	on	on	ADP
admet-852	227	17	the	the	DET
admet-852	227	18	consensus	consensus	NOUN
admet-852	227	19	model	model	NOUN
admet-852	227	20	obtained	obtain	VERB
admet-852	227	21	in	in	ADP
admet-852	227	22	the	the	DET
admet-852	227	23	preliminary	preliminary	ADJ
admet-852	227	24	development	development	NOUN
admet-852	227	25	section	section	NOUN
admet-852	227	26	.	.	PUNCT
admet-852	228	1	in	in	ADP
admet-852	228	2	order	order	NOUN
admet-852	228	3	to	to	PART
admet-852	228	4	validate	validate	VERB
admet-852	228	5	the	the	DET
admet-852	228	6	functionality	functionality	NOUN
admet-852	228	7	of	of	ADP
admet-852	228	8	this	this	DET
admet-852	228	9	workflow	workflow	NOUN
admet-852	228	10	,	,	PUNCT
admet-852	228	11	a	a	DET
admet-852	228	12	new	new	ADJ
admet-852	228	13	dataset	dataset	NOUN
admet-852	228	14	made	make	VERB
admet-852	228	15	of	of	ADP
admet-852	228	16	30	30	NUM
admet-852	228	17	new	new	ADJ
admet-852	228	18	molecules	molecule	NOUN
admet-852	228	19	from	from	ADP
admet-852	228	20	the	the	DET
admet-852	228	21	last	last	ADJ
admet-852	228	22	three	three	NUM
admet-852	228	23	years	year	NOUN
admet-852	228	24	was	be	AUX
admet-852	228	25	assembled	assemble	VERB
admet-852	228	26	.	.	PUNCT
admet-852	229	1	as	as	ADP
admet-852	229	2	a	a	DET
admet-852	229	3	method	method	NOUN
admet-852	229	4	to	to	PART
admet-852	229	5	identify	identify	VERB
admet-852	229	6	unreliable	unreliable	ADJ
admet-852	229	7	predictions	prediction	NOUN
admet-852	229	8	and	and	CCONJ
admet-852	229	9	in	in	ADP
admet-852	229	10	accordance	accordance	NOUN
admet-852	229	11	with	with	ADP
admet-852	229	12	the	the	DET
admet-852	229	13	recursive	recursive	ADJ
admet-852	229	14	data	datum	NOUN
admet-852	229	15	cleaning	clean	VERB
admet-852	229	16	developed	develop	VERB
admet-852	229	17	algorithm	algorithm	NOUN
admet-852	229	18	,	,	PUNCT
admet-852	229	19	we	we	PRON
admet-852	229	20	proposed	propose	VERB
admet-852	229	21	to	to	PART
admet-852	229	22	take	take	VERB
admet-852	229	23	solubility	solubility	NOUN
admet-852	229	24	prediction	prediction	NOUN
admet-852	229	25	variance	variance	NOUN
admet-852	229	26			NUM
admet-852	229	27	3	3	NUM
admet-852	229	28	as	as	ADP
admet-852	229	29	a	a	DET
admet-852	229	30	criterion	criterion	NOUN
admet-852	229	31	to	to	PART
admet-852	229	32	highlight	highlight	VERB
admet-852	229	33	the	the	DET
admet-852	229	34	molecules	molecule	NOUN
admet-852	229	35	with	with	ADP
admet-852	229	36	suspect	suspect	ADJ
admet-852	229	37	predictions	prediction	NOUN
admet-852	229	38	.	.	PUNCT
admet-852	230	1	the	the	DET
admet-852	230	2	results	result	NOUN
admet-852	230	3	reached	reach	VERB
admet-852	230	4	for	for	ADP
admet-852	230	5	this	this	DET
admet-852	230	6	external	external	ADJ
admet-852	230	7	set	set	NOUN
admet-852	230	8	ii	ii	NOUN
admet-852	230	9	are	be	AUX
admet-852	230	10	shown	show	VERB
admet-852	230	11	in	in	ADP
admet-852	230	12	table	table	NOUN
admet-852	230	13	7	7	NUM
admet-852	230	14	.	.	PUNCT
admet-852	230	15	figure	figure	NOUN
admet-852	230	16	7	7	NUM
admet-852	230	17	.	.	PUNCT
admet-852	231	1	descriptors	descriptor	NOUN
admet-852	231	2	most	most	ADV
admet-852	231	3	frequently	frequently	ADV
admet-852	231	4	used	use	VERB
admet-852	231	5	in	in	ADP
admet-852	231	6	the	the	DET
admet-852	231	7	prediction	prediction	NOUN
admet-852	231	8	of	of	ADP
admet-852	231	9	aqueous	aqueous	ADJ
admet-852	231	10	solubility	solubility	NOUN
admet-852	231	11	(	(	PUNCT
admet-852	231	12	log	log	NOUN
admet-852	231	13	s	s	PART
admet-852	231	14	)	)	PUNCT
admet-852	231	15	.	.	PUNCT
admet-852	232	1	https://dx.doi.org/10.5599/admet.852	https://dx.doi.org/10.5599/admet.852	PROPN
admet-852	233	1	miguel	miguel	PROPN
admet-852	233	2	ángel	ángel	PROPN
admet-852	233	3	cabrera	cabrera	PROPN
admet-852	233	4	-	-	PUNCT
admet-852	233	5	pérez	pérez	NOUN
admet-852	233	6	et	et	PROPN
admet-852	233	7	al	al	PROPN
admet-852	233	8	.	.	PROPN
admet-852	233	9	admet	admet	PROPN
admet-852	233	10	&	&	CCONJ
admet-852	233	11	dmpk	dmpk	PROPN
admet-852	233	12	8(3	8(3	NUM
admet-852	233	13	)	)	PUNCT
admet-852	233	14	(	(	PUNCT
admet-852	233	15	2020	2020	NUM
admet-852	233	16	)	)	PUNCT
admet-852	233	17	251	251	NUM
admet-852	233	18	-	-	SYM
admet-852	233	19	273	273	NUM
admet-852	233	20	266	266	NUM
admet-852	233	21	table	table	NOUN
admet-852	233	22	6	6	NUM
admet-852	233	23	.	.	PUNCT
admet-852	233	24	performance	performance	NOUN
admet-852	233	25	of	of	ADP
admet-852	233	26	the	the	DET
admet-852	233	27	classification	classification	NOUN
admet-852	233	28	model	model	NOUN
admet-852	233	29	for	for	ADP
admet-852	233	30	the	the	DET
admet-852	233	31	training	training	NOUN
admet-852	233	32	,	,	PUNCT
admet-852	233	33	internal	internal	ADJ
admet-852	233	34	test	test	NOUN
admet-852	233	35	and	and	CCONJ
admet-852	233	36	external	external	ADJ
admet-852	233	37	test	test	NOUN
admet-852	233	38	sets	set	VERB
admet-852	233	39	training	training	NOUN
admet-852	233	40	(	(	PUNCT
admet-852	233	41	cleaned	clean	VERB
admet-852	233	42	)	)	PUNCT
admet-852	233	43	balanced	balanced	ADJ
admet-852	233	44	accuracy	accuracy	NOUN
admet-852	233	45	cohen´s	cohen´	NOUN
admet-852	233	46	kappa	kappa	NOUN
admet-852	233	47	sensitivity	sensitivity	NOUN
admet-852	233	48	specificity	specificity	NOUN
admet-852	233	49	mean	mean	VERB
admet-852	233	50	std	std	NOUN
admet-852	233	51	mean	mean	VERB
admet-852	233	52	std	std	NOUN
admet-852	233	53	mean	mean	VERB
admet-852	233	54	std	std	NOUN
admet-852	233	55	mean	mean	VERB
admet-852	233	56	std	std	NOUN
admet-852	233	57	training	training	NOUN
admet-852	233	58	set	set	NOUN
admet-852	233	59	0.94	0.94	NUM
admet-852	234	1	0.00	0.00	NUM
admet-852	234	2	0.90	0.90	NUM
admet-852	234	3	0.01	0.01	NUM
admet-852	234	4	0.98	0.98	NUM
admet-852	234	5	0.01	0.01	NUM
admet-852	234	6	0.92	0.92	NUM
admet-852	234	7	0.01	0.01	NUM
admet-852	234	8	internal	internal	ADJ
admet-852	234	9	test	test	NOUN
admet-852	234	10	set	set	NOUN
admet-852	234	11	(	(	PUNCT
admet-852	234	12	reliable	reliable	ADJ
admet-852	234	13	)	)	PUNCT
admet-852	234	14	0.88	0.88	NUM
admet-852	234	15	0.01	0.01	NUM
admet-852	234	16	0.78	0.78	NUM
admet-852	234	17	0.01	0.01	NUM
admet-852	234	18	0.96	0.96	NUM
admet-852	234	19	0.01	0.01	NUM
admet-852	234	20	0.80	0.80	NUM
admet-852	234	21	0.01	0.01	NUM
admet-852	234	22	external	external	ADJ
admet-852	234	23	set	set	NOUN
admet-852	235	1	i	i	PRON
admet-852	235	2	(	(	PUNCT
admet-852	235	3	all	all	ADV
admet-852	235	4	)	)	PUNCT
admet-852	235	5	0.80	0.80	NUM
admet-852	235	6	0.01	0.01	NUM
admet-852	235	7	0.60	0.60	NUM
admet-852	235	8	0.04	0.04	NUM
admet-852	235	9	0.89	0.89	NUM
admet-852	235	10	0.01	0.01	NUM
admet-852	235	11	0.71	0.71	NUM
admet-852	235	12	0.02	0.02	NUM
admet-852	235	13	ts1	ts1	NOUN
admet-852	235	14	0.85	0.85	NUM
admet-852	235	15	0.01	0.01	NUM
admet-852	235	16	0.61	0.61	NUM
admet-852	235	17	0.01	0.01	NUM
admet-852	235	18	0.83	0.83	NUM
admet-852	235	19	0.01	0.01	NUM
admet-852	235	20	0.78	0.78	NUM
admet-852	235	21	0.01	0.01	NUM
admet-852	235	22	ts2	ts2	NOUN
admet-852	235	23	0.79	0.79	NUM
admet-852	235	24	0.01	0.01	NUM
admet-852	235	25	0.71	0.71	NUM
admet-852	235	26	0.01	0.01	NUM
admet-852	235	27	1.00	1.00	NUM
admet-852	235	28	0.01	0.01	NUM
admet-852	235	29	0.71	0.71	NUM
admet-852	235	30	0.01	0.01	NUM
admet-852	235	31	ts3	ts3	PROPN
admet-852	235	32	0.74	0.74	NUM
admet-852	235	33	0.01	0.01	NUM
admet-852	235	34	0.46	0.46	NUM
admet-852	235	35	0.05	0.05	NUM
admet-852	235	36	0.85	0.85	NUM
admet-852	235	37	0.01	0.01	NUM
admet-852	235	38	0.61	0.61	NUM
admet-852	235	39	0.01	0.01	NUM
admet-852	235	40	ts4	ts4	DET
admet-852	235	41	0.96	0.96	NUM
admet-852	235	42	0.01	0.01	NUM
admet-852	235	43	0.86	0.86	NUM
admet-852	235	44	0.01	0.01	NUM
admet-852	235	45	0.91	0.91	NUM
admet-852	235	46	0.01	0.01	NUM
admet-852	235	47	0.91	0.91	NUM
admet-852	235	48	0.01	0.01	NUM
admet-852	235	49	concatenated	concatenate	VERB
admet-852	235	50	training	training	NOUN
admet-852	235	51	(	(	PUNCT
admet-852	235	52	cleaned	clean	VERB
admet-852	235	53	+	+	CCONJ
admet-852	235	54	reliable	reliable	ADJ
admet-852	235	55	)	)	PUNCT
admet-852	235	56	balanced	balanced	ADJ
admet-852	235	57	accuracy	accuracy	NOUN
admet-852	235	58	cohen´s	cohen´	NOUN
admet-852	235	59	kappa	kappa	NOUN
admet-852	235	60	sensitivity	sensitivity	NOUN
admet-852	235	61	specificity	specificity	NOUN
admet-852	235	62	mean	mean	VERB
admet-852	235	63	std	std	NOUN
admet-852	235	64	mean	mean	VERB
admet-852	235	65	std	std	NOUN
admet-852	235	66	mean	mean	VERB
admet-852	235	67	std	std	NOUN
admet-852	235	68	std	std	NOUN
admet-852	235	69	std	std	NOUN
admet-852	235	70	external	external	ADJ
admet-852	235	71	set	set	NOUN
admet-852	236	1	i	i	PRON
admet-852	236	2	(	(	PUNCT
admet-852	236	3	all	all	ADV
admet-852	236	4	)	)	PUNCT
admet-852	236	5	0.81	0.81	NUM
admet-852	236	6	0.01	0.01	NUM
admet-852	236	7	0.61	0.61	NUM
admet-852	236	8	0.04	0.04	NUM
admet-852	236	9	0.92	0.92	NUM
admet-852	236	10	0.01	0.01	NUM
admet-852	236	11	0.70	0.70	NUM
admet-852	236	12	0.01	0.01	NUM
admet-852	236	13	ts1	ts1	NOUN
admet-852	236	14	0.85	0.85	NUM
admet-852	236	15	0.01	0.01	NUM
admet-852	236	16	0.70	0.70	NUM
admet-852	236	17	0.01	0.01	NUM
admet-852	236	18	0.92	0.92	NUM
admet-852	236	19	0.01	0.01	NUM
admet-852	236	20	0.78	0.78	NUM
admet-852	236	21	0.01	0.01	NUM
admet-852	236	22	ts2	ts2	NOUN
admet-852	236	23	0.86	0.86	NUM
admet-852	236	24	0.01	0.01	NUM
admet-852	236	25	0.71	0.71	NUM
admet-852	236	26	0.01	0.01	NUM
admet-852	236	27	1.0	1.0	NUM
admet-852	236	28	0.01	0.01	NUM
admet-852	236	29	0.71	0.71	NUM
admet-852	236	30	0.01	0.01	NUM
admet-852	236	31	ts3	ts3	PROPN
admet-852	236	32	0.76	0.76	NUM
admet-852	236	33	0.01	0.01	NUM
admet-852	236	34	0.50	0.50	NUM
admet-852	236	35	0.05	0.05	NUM
admet-852	236	36	0.88	0.88	NUM
admet-852	236	37	0.02	0.02	NUM
admet-852	236	38	0.64	0.64	NUM
admet-852	236	39	0.01	0.01	NUM
admet-852	236	40	ts4	ts4	PRON
admet-852	236	41	0.91	0.91	NUM
admet-852	236	42	0.01	0.01	NUM
admet-852	236	43	0.74	0.74	NUM
admet-852	236	44	0.01	0.01	NUM
admet-852	236	45	1.00	1.00	NUM
admet-852	236	46	0.01	0.01	NUM
admet-852	236	47	0.82	0.82	NUM
admet-852	236	48	0.01	0.01	NUM
admet-852	236	49	std	std	NOUN
admet-852	236	50	:	:	PUNCT
admet-852	236	51	standard	standard	ADJ
admet-852	236	52	deviation	deviation	NOUN
admet-852	236	53	obtained	obtain	VERB
admet-852	236	54	from	from	ADP
admet-852	236	55	a	a	DET
admet-852	236	56	five	five	NUM
admet-852	236	57	-	-	PUNCT
admet-852	236	58	iteration	iteration	NOUN
admet-852	236	59	loop	loop	NOUN
admet-852	236	60	,	,	PUNCT
admet-852	236	61	rmse	rmse	NOUN
admet-852	236	62	:	:	PUNCT
admet-852	236	63	root	root	NOUN
admet-852	236	64	mean	mean	VERB
admet-852	236	65	squared	square	VERB
admet-852	236	66	error	error	NOUN
admet-852	236	67	.	.	PUNCT
admet-852	237	1	ts1	ts1	PROPN
admet-852	237	2	-	-	PUNCT
admet-852	237	3	ts4	ts4	PROPN
admet-852	237	4	:	:	PUNCT
admet-852	237	5	test	test	NOUN
admet-852	237	6	set	set	VERB
admet-852	237	7	1	1	NUM
admet-852	237	8	to	to	PART
admet-852	237	9	4	4	NUM
admet-852	237	10	.	.	PUNCT
admet-852	237	11	figure	figure	VERB
admet-852	237	12	8	8	NUM
admet-852	237	13	.	.	PUNCT
admet-852	237	14	workflow	workflow	NOUN
admet-852	237	15	for	for	ADP
admet-852	237	16	modeling	model	VERB
admet-852	237	17	aqueous	aqueous	ADJ
admet-852	237	18	solubility	solubility	NOUN
admet-852	237	19	.	.	PUNCT
admet-852	238	1	from	from	ADP
admet-852	238	2	top	top	NOUN
admet-852	238	3	to	to	ADP
admet-852	238	4	bottom	bottom	NOUN
admet-852	238	5	.	.	PUNCT
admet-852	239	1	first	first	ADJ
admet-852	239	2	rectangle	rectangle	NOUN
admet-852	239	3	:	:	PUNCT
admet-852	239	4	development	development	NOUN
admet-852	239	5	and	and	CCONJ
admet-852	239	6	validation	validation	NOUN
admet-852	239	7	of	of	ADP
admet-852	239	8	qspr	qspr	NOUN
admet-852	239	9	protocol	protocol	NOUN
admet-852	239	10	;	;	PUNCT
admet-852	239	11	second	second	ADJ
admet-852	239	12	rectangle	rectangle	NOUN
admet-852	239	13	:	:	PUNCT
admet-852	239	14	the	the	DET
admet-852	239	15	same	same	ADJ
admet-852	239	16	sequence	sequence	NOUN
admet-852	239	17	of	of	ADP
admet-852	239	18	steps	step	NOUN
admet-852	239	19	to	to	PART
admet-852	239	20	automate	automate	VERB
admet-852	239	21	the	the	DET
admet-852	239	22	prediction	prediction	NOUN
admet-852	239	23	of	of	ADP
admet-852	239	24	a	a	DET
admet-852	239	25	new	new	ADJ
admet-852	239	26	external	external	ADJ
admet-852	239	27	dataset	dataset	NOUN
admet-852	239	28	based	base	VERB
admet-852	239	29	on	on	ADP
admet-852	239	30	the	the	DET
admet-852	239	31	consensus	consensus	NOUN
admet-852	239	32	model	model	NOUN
admet-852	239	33	obtained	obtain	VERB
admet-852	239	34	in	in	ADP
admet-852	239	35	the	the	DET
admet-852	239	36	development	development	NOUN
admet-852	239	37	section	section	NOUN
admet-852	239	38	.	.	PUNCT
admet-852	240	1	admet	admet	PROPN
admet-852	240	2	&	&	CCONJ
admet-852	240	3	dmpk	dmpk	PROPN
admet-852	240	4	8(3	8(3	NUM
admet-852	240	5	)	)	PUNCT
admet-852	240	6	(	(	PUNCT
admet-852	240	7	2020	2020	NUM
admet-852	240	8	)	)	PUNCT
admet-852	240	9	251	251	NUM
admet-852	240	10	-	-	SYM
admet-852	240	11	273	273	NUM
admet-852	240	12	in	in	ADP
admet-852	240	13	-	-	PUNCT
admet-852	240	14	silico	silico	NOUN
admet-852	240	15	solubility	solubility	NOUN
admet-852	240	16	prediction	prediction	NOUN
admet-852	240	17	with	with	ADP
admet-852	240	18	random	random	ADJ
admet-852	240	19	forest	forest	NOUN
admet-852	240	20	doi	doi	NOUN
admet-852	240	21	:	:	PUNCT
admet-852	240	22	https://dx.doi.org/10.5599/admet.852	https://dx.doi.org/10.5599/admet.852	NOUN
admet-852	240	23	267	267	NUM
admet-852	240	24	table	table	NOUN
admet-852	240	25	7	7	NUM
admet-852	240	26	.	.	PUNCT
admet-852	240	27	performance	performance	NOUN
admet-852	240	28	of	of	ADP
admet-852	240	29	the	the	DET
admet-852	240	30	final	final	ADJ
admet-852	240	31	consensus	consensus	NOUN
admet-852	240	32	model	model	NOUN
admet-852	240	33	for	for	ADP
admet-852	240	34	the	the	DET
admet-852	240	35	external	external	ADJ
admet-852	240	36	set	set	PROPN
admet-852	240	37	ii	ii	PROPN
admet-852	240	38	(	(	PUNCT
admet-852	240	39	n=30	n=30	PROPN
admet-852	240	40	)	)	PUNCT
admet-852	240	41	concatenated	concatenate	VERB
admet-852	240	42	training	training	NOUN
admet-852	240	43	(	(	PUNCT
admet-852	240	44	reliable+cleaned	reliable+cleaned	ADJ
admet-852	240	45	)	)	PUNCT
admet-852	240	46	r	r	NOUN
admet-852	240	47	2	2	NUM
admet-852	240	48	rmse	rmse	NOUN
admet-852	240	49	mae	mae	PROPN
admet-852	240	50	external	external	PROPN
admet-852	240	51	set	set	PROPN
admet-852	240	52	ii	ii	PROPN
admet-852	240	53	mean	mean	NOUN
admet-852	240	54	std	std	NOUN
admet-852	240	55	mean	mean	NOUN
admet-852	240	56	std	std	NOUN
admet-852	240	57	mean	mean	VERB
admet-852	240	58	std	std	NOUN
admet-852	240	59	all	all	DET
admet-852	240	60	data	datum	NOUN
admet-852	240	61	0.43	0.43	NUM
admet-852	240	62	0.01	0.01	NUM
admet-852	240	63	0.73	0.73	NUM
admet-852	240	64	0.02	0.02	NUM
admet-852	240	65	0.56	0.56	NUM
admet-852	240	66	0.01	0.01	NUM
admet-852	240	67	data	datum	NOUN
admet-852	240	68	without	without	ADP
admet-852	240	69	outliers	outlier	NOUN
admet-852	240	70	(	(	PUNCT
admet-852	240	71	n=27	n=27	PROPN
admet-852	240	72	)	)	PUNCT
admet-852	240	73	a	a	PRON
admet-852	240	74	0.66	0.66	NUM
admet-852	240	75	0.01	0.01	NUM
admet-852	240	76	0.59	0.59	NUM
admet-852	240	77	0.01	0.01	NUM
admet-852	240	78	0.46	0.46	NUM
admet-852	240	79	0.01	0.01	NUM
admet-852	240	80	r	r	NOUN
admet-852	240	81	2	2	NUM
admet-852	240	82	:	:	PUNCT
admet-852	240	83	the	the	DET
admet-852	240	84	squared	squared	NOUN
admet-852	240	85	of	of	ADP
admet-852	240	86	correlation	correlation	NOUN
admet-852	240	87	coefficient	coefficient	NOUN
admet-852	240	88	of	of	ADP
admet-852	240	89	regression	regression	NOUN
admet-852	240	90	,	,	PUNCT
admet-852	240	91	std	std	PROPN
admet-852	240	92	:	:	PUNCT
admet-852	240	93	standard	standard	ADJ
admet-852	240	94	deviation	deviation	NOUN
admet-852	240	95	obtained	obtain	VERB
admet-852	240	96	from	from	ADP
admet-852	240	97	a	a	DET
admet-852	240	98	five	five	NUM
admet-852	240	99	iteration	iteration	NOUN
admet-852	240	100	loop	loop	NOUN
admet-852	240	101	,	,	PUNCT
admet-852	240	102	rmse	rmse	NOUN
admet-852	240	103	:	:	PUNCT
admet-852	240	104	root	root	NOUN
admet-852	240	105	mean	mean	VERB
admet-852	240	106	squared	square	VERB
admet-852	240	107	error	error	NOUN
admet-852	240	108	,	,	PUNCT
admet-852	240	109	mae	mae	PROPN
admet-852	240	110	:	:	PUNCT
admet-852	240	111	mean	mean	VERB
admet-852	240	112	absolute	absolute	ADJ
admet-852	240	113	error	error	NOUN
admet-852	240	114	.	.	PUNCT
admet-852	241	1	a	a	DET
admet-852	241	2	molecules	molecule	NOUN
admet-852	241	3	with	with	ADP
admet-852	241	4	solubility	solubility	NOUN
admet-852	241	5	prediction	prediction	NOUN
admet-852	241	6	variance	variance	NOUN
admet-852	241	7	<	<	X
admet-852	241	8	3	3	NUM
admet-852	241	9	.	.	NOUN
admet-852	241	10	table	table	NOUN
admet-852	241	11	8	8	NUM
admet-852	241	12	.	.	PUNCT
admet-852	242	1	performance	performance	NOUN
admet-852	242	2	of	of	ADP
admet-852	242	3	the	the	DET
admet-852	242	4	classification	classification	NOUN
admet-852	242	5	model	model	NOUN
admet-852	242	6	for	for	ADP
admet-852	242	7	the	the	DET
admet-852	242	8	external	external	ADJ
admet-852	242	9	set	set	PROPN
admet-852	242	10	ii	ii	PROPN
admet-852	242	11	(	(	PUNCT
admet-852	242	12	n=30	n=30	NOUN
admet-852	242	13	)	)	PUNCT
admet-852	242	14	training	training	NOUN
admet-852	242	15	(	(	PUNCT
admet-852	242	16	cleaned	clean	VERB
admet-852	242	17	)	)	PUNCT
admet-852	242	18	balanced	balanced	ADJ
admet-852	242	19	accuracy	accuracy	NOUN
admet-852	242	20	cohen´s	cohen´	NOUN
admet-852	242	21	kappa	kappa	NOUN
admet-852	242	22	sensitivity	sensitivity	NOUN
admet-852	242	23	specificity	specificity	NOUN
admet-852	242	24	mean	mean	VERB
admet-852	242	25	std	std	NOUN
admet-852	242	26	mean	mean	VERB
admet-852	242	27	std	std	NOUN
admet-852	242	28	mean	mean	VERB
admet-852	242	29	std	std	NOUN
admet-852	242	30	mean	mean	VERB
admet-852	242	31	std	std	X
admet-852	242	32	external	external	ADJ
admet-852	242	33	set	set	VERB
admet-852	242	34	ii	ii	PROPN
admet-852	242	35	0.83	0.83	NUM
admet-852	242	36	0.01	0.01	NUM
admet-852	242	37	0.67	0.67	NUM
admet-852	242	38	0.01	0.01	NUM
admet-852	242	39	0.73	0.73	NUM
admet-852	242	40	0.01	0.01	NUM
admet-852	242	41	0.93	0.93	NUM
admet-852	242	42	0.01	0.01	NUM
admet-852	242	43	concatenated	concatenate	VERB
admet-852	242	44	training	training	NOUN
admet-852	242	45	(	(	PUNCT
admet-852	242	46	cleaned	clean	VERB
admet-852	242	47	+	+	CCONJ
admet-852	242	48	reliable	reliable	ADJ
admet-852	242	49	)	)	PUNCT
admet-852	242	50	balanced	balanced	ADJ
admet-852	242	51	accuracy	accuracy	NOUN
admet-852	242	52	cohen´s	cohen´	NOUN
admet-852	242	53	kappa	kappa	NOUN
admet-852	242	54	sensitivity	sensitivity	NOUN
admet-852	242	55	specificity	specificity	NOUN
admet-852	242	56	mean	mean	VERB
admet-852	242	57	std	std	NOUN
admet-852	242	58	mean	mean	VERB
admet-852	242	59	std	std	NOUN
admet-852	242	60	mean	mean	VERB
admet-852	242	61	std	std	NOUN
admet-852	242	62	mean	mean	VERB
admet-852	242	63	std	std	X
admet-852	242	64	external	external	ADJ
admet-852	242	65	set	set	VERB
admet-852	242	66	ii	ii	PROPN
admet-852	242	67	0.80	0.80	NUM
admet-852	242	68	0.01	0.01	NUM
admet-852	242	69	0.60	0.60	NUM
admet-852	242	70	0.02	0.02	NUM
admet-852	242	71	0.73	0.73	NUM
admet-852	242	72	0.01	0.01	NUM
admet-852	242	73	0.87	0.87	NUM
admet-852	242	74	0.01	0.01	NUM
admet-852	242	75	std	std	NOUN
admet-852	242	76	:	:	PUNCT
admet-852	242	77	standard	standard	ADJ
admet-852	242	78	deviation	deviation	NOUN
admet-852	242	79	obtained	obtain	VERB
admet-852	242	80	from	from	ADP
admet-852	242	81	a	a	DET
admet-852	242	82	five	five	NUM
admet-852	242	83	iteration	iteration	NOUN
admet-852	242	84	loop	loop	NOUN
admet-852	242	85	,	,	PUNCT
admet-852	242	86	rmse	rmse	NOUN
admet-852	242	87	:	:	PUNCT
admet-852	242	88	root	root	NOUN
admet-852	242	89	mean	mean	VERB
admet-852	242	90	squared	square	VERB
admet-852	242	91	error	error	NOUN
admet-852	242	92	.	.	PUNCT
admet-852	243	1	comparison	comparison	NOUN
admet-852	243	2	with	with	ADP
admet-852	243	3	previous	previous	ADJ
admet-852	243	4	in	in	ADP
admet-852	243	5	silico	silico	NOUN
admet-852	243	6	solubility	solubility	NOUN
admet-852	243	7	models	model	VERB
admet-852	243	8	several	several	ADJ
admet-852	243	9	qspr	qspr	NOUN
admet-852	243	10	models	model	NOUN
admet-852	243	11	have	have	AUX
admet-852	243	12	been	be	AUX
admet-852	243	13	previously	previously	ADV
admet-852	243	14	published	publish	VERB
admet-852	243	15	to	to	PART
admet-852	243	16	predict	predict	VERB
admet-852	243	17	aqueous	aqueous	ADJ
admet-852	243	18	solubility	solubility	NOUN
admet-852	243	19	.	.	PUNCT
admet-852	244	1	all	all	DET
admet-852	244	2	models	model	NOUN
admet-852	244	3	published	publish	VERB
admet-852	244	4	in	in	ADP
admet-852	244	5	the	the	DET
admet-852	244	6	last	last	ADJ
admet-852	244	7	ten	ten	NUM
admet-852	244	8	years	year	NOUN
admet-852	244	9	and	and	CCONJ
admet-852	244	10	their	their	PRON
admet-852	244	11	performances	performance	NOUN
admet-852	244	12	are	be	AUX
admet-852	244	13	clearly	clearly	ADV
admet-852	244	14	described	describe	VERB
admet-852	244	15	in	in	ADP
admet-852	244	16	table	table	NOUN
admet-852	244	17	9	9	NUM
admet-852	244	18	.	.	PUNCT
admet-852	245	1	among	among	ADP
admet-852	245	2	regression	regression	NOUN
admet-852	245	3	models	model	NOUN
admet-852	245	4	,	,	PUNCT
admet-852	245	5	only	only	ADV
admet-852	245	6	one	one	NUM
admet-852	245	7	was	be	AUX
admet-852	245	8	derived	derive	VERB
admet-852	245	9	using	use	VERB
admet-852	245	10	large	large	ADJ
admet-852	245	11	datasets	dataset	NOUN
admet-852	245	12	(	(	PUNCT
admet-852	245	13	over	over	ADP
admet-852	245	14	8000	8000	NUM
admet-852	245	15	compounds	compound	NOUN
admet-852	245	16	)	)	PUNCT
admet-852	245	17	.	.	PUNCT
admet-852	246	1	cui	cui	VERB
admet-852	246	2	et	et	PROPN
admet-852	246	3	al	al	PROPN
admet-852	246	4	.	.	PUNCT
admet-852	247	1	[	[	X
admet-852	247	2	12	12	NUM
admet-852	247	3	]	]	PUNCT
admet-852	247	4	developed	develop	VERB
admet-852	247	5	a	a	DET
admet-852	247	6	deep	deep	ADJ
admet-852	247	7	neural	neural	ADJ
admet-852	247	8	network	network	NOUN
admet-852	247	9	(	(	PUNCT
admet-852	247	10	dnn	dnn	PROPN
admet-852	247	11	)	)	PUNCT
admet-852	247	12	.	.	PUNCT
admet-852	248	1	however	however	ADV
admet-852	248	2	,	,	PUNCT
admet-852	248	3	their	their	PRON
admet-852	248	4	prediction	prediction	NOUN
admet-852	248	5	of	of	ADP
admet-852	248	6	the	the	DET
admet-852	248	7	external	external	ADJ
admet-852	248	8	set	set	NOUN
admet-852	248	9	was	be	AUX
admet-852	248	10	low	low	ADJ
admet-852	248	11	in	in	ADP
admet-852	248	12	terms	term	NOUN
admet-852	248	13	of	of	ADP
admet-852	248	14	r	r	NOUN
admet-852	248	15	squared	square	VERB
admet-852	248	16	but	but	CCONJ
admet-852	248	17	good	good	ADJ
admet-852	248	18	for	for	ADP
admet-852	248	19	rmse	rmse	NOUN
admet-852	248	20	(	(	PUNCT
admet-852	248	21	r2=	r2=	PROPN
admet-852	248	22	0.39	0.39	NUM
admet-852	248	23	,	,	PUNCT
admet-852	248	24	rmse=	rmse=	ADJ
admet-852	248	25	0.68	0.68	NUM
admet-852	248	26	)	)	PUNCT
admet-852	248	27	.	.	PUNCT
admet-852	249	1	as	as	ADV
admet-852	249	2	far	far	ADV
admet-852	249	3	as	as	SCONJ
admet-852	249	4	we	we	PRON
admet-852	249	5	know	know	VERB
admet-852	249	6	,	,	PUNCT
admet-852	249	7	this	this	DET
admet-852	249	8	study	study	NOUN
admet-852	249	9	generated	generate	VERB
admet-852	249	10	one	one	NUM
admet-852	249	11	of	of	ADP
admet-852	249	12	the	the	DET
admet-852	249	13	largest	large	ADJ
admet-852	249	14	aqueous	aqueous	ADJ
admet-852	249	15	solubility	solubility	NOUN
admet-852	249	16	data	datum	NOUN
admet-852	249	17	with	with	ADP
admet-852	249	18	more	more	ADJ
admet-852	249	19	than	than	ADP
admet-852	249	20	12000	12000	NUM
admet-852	249	21	compounds	compound	NOUN
admet-852	249	22	.	.	PUNCT
admet-852	250	1	the	the	DET
admet-852	250	2	overall	overall	ADJ
admet-852	250	3	prediction	prediction	NOUN
admet-852	250	4	for	for	ADP
admet-852	250	5	all	all	DET
admet-852	250	6	compounds	compound	NOUN
admet-852	250	7	belonging	belong	VERB
admet-852	250	8	to	to	ADP
admet-852	250	9	the	the	DET
admet-852	250	10	external	external	ADJ
admet-852	250	11	set	set	NOUN
admet-852	250	12	i	i	PRON
admet-852	250	13	(	(	PUNCT
admet-852	250	14	all	all	ADV
admet-852	250	15	)	)	PUNCT
admet-852	250	16	is	be	AUX
admet-852	250	17	good	good	ADJ
admet-852	250	18	(	(	PUNCT
admet-852	250	19	r2=	r2=	PROPN
admet-852	250	20	0.69	0.69	NUM
admet-852	250	21	,	,	PUNCT
admet-852	250	22	rmse=	rmse=	ADJ
admet-852	250	23	0.92	0.92	NUM
admet-852	250	24	)	)	PUNCT
admet-852	250	25	,	,	PUNCT
admet-852	250	26	but	but	CCONJ
admet-852	250	27	once	once	ADV
admet-852	250	28	the	the	DET
admet-852	250	29	intrinsic	intrinsic	ADJ
admet-852	250	30	solubility	solubility	NOUN
admet-852	250	31	values	value	NOUN
admet-852	250	32	of	of	ADP
admet-852	250	33	the	the	DET
admet-852	250	34	five	five	NUM
admet-852	250	35	outliers	outlier	NOUN
admet-852	250	36	were	be	AUX
admet-852	250	37	replaced	replace	VERB
admet-852	250	38	by	by	ADP
admet-852	250	39	the	the	DET
admet-852	250	40	aqueous	aqueous	ADJ
admet-852	250	41	solubility	solubility	NOUN
admet-852	250	42	values	value	NOUN
admet-852	250	43	,	,	PUNCT
admet-852	250	44	the	the	DET
admet-852	250	45	results	result	NOUN
admet-852	250	46	improved	improve	VERB
admet-852	250	47	(	(	PUNCT
admet-852	250	48	r2=	r2=	PROPN
admet-852	250	49	0.73	0.73	NUM
admet-852	250	50	,	,	PUNCT
admet-852	250	51	rmse	rmse	NOUN
admet-852	250	52	=	=	PROPN
admet-852	250	53	0.80	0.80	NUM
admet-852	250	54	)	)	PUNCT
admet-852	250	55	.	.	PUNCT
admet-852	251	1	for	for	ADP
admet-852	251	2	our	our	PRON
admet-852	251	3	classification	classification	NOUN
admet-852	251	4	model	model	NOUN
admet-852	251	5	,	,	PUNCT
admet-852	251	6	the	the	DET
admet-852	251	7	overall	overall	ADJ
admet-852	251	8	results	result	NOUN
admet-852	251	9	showed	show	VERB
admet-852	251	10	a	a	DET
admet-852	251	11	better	well	ADJ
admet-852	251	12	performance	performance	NOUN
admet-852	251	13	in	in	ADP
admet-852	251	14	predicting	predict	VERB
admet-852	251	15	the	the	DET
admet-852	251	16	soluble	soluble	ADJ
admet-852	251	17	and	and	CCONJ
admet-852	251	18	insoluble	insoluble	ADJ
admet-852	251	19	classes	class	NOUN
admet-852	251	20	compared	compare	VERB
admet-852	251	21	to	to	ADP
admet-852	251	22	other	other	ADJ
admet-852	251	23	published	publish	VERB
admet-852	251	24	models	model	NOUN
admet-852	251	25	.	.	PUNCT
admet-852	252	1	one	one	NUM
admet-852	252	2	of	of	ADP
admet-852	252	3	the	the	DET
admet-852	252	4	most	most	ADV
admet-852	252	5	widely	widely	ADV
admet-852	252	6	used	use	VERB
admet-852	252	7	external	external	ADJ
admet-852	252	8	test	test	NOUN
admet-852	252	9	sets	set	NOUN
admet-852	252	10	was	be	AUX
admet-852	252	11	32	32	NUM
admet-852	252	12	molecules	molecule	NOUN
admet-852	252	13	of	of	ADP
admet-852	252	14	the	the	DET
admet-852	252	15	first	first	ADJ
admet-852	252	16	solubility	solubility	NOUN
admet-852	252	17	challenge	challenge	NOUN
admet-852	252	18	.	.	PUNCT
admet-852	253	1	in	in	ADP
admet-852	253	2	this	this	DET
admet-852	253	3	dataset	dataset	NOUN
admet-852	253	4	our	our	PRON
admet-852	253	5	model	model	NOUN
admet-852	253	6	had	have	VERB
admet-852	253	7	a	a	DET
admet-852	253	8	balanced	balanced	ADJ
admet-852	253	9	accuracy	accuracy	NOUN
admet-852	253	10	of	of	ADP
admet-852	253	11	86	86	NUM
admet-852	253	12	%	%	NOUN
admet-852	253	13	,	,	PUNCT
admet-852	253	14	with	with	ADP
admet-852	253	15	a	a	DET
admet-852	253	16	specificity	specificity	NOUN
admet-852	253	17	value	value	NOUN
admet-852	253	18	of	of	ADP
admet-852	253	19	71	71	NUM
admet-852	253	20	%	%	NOUN
admet-852	253	21	and	and	CCONJ
admet-852	253	22	sensitivity	sensitivity	NOUN
admet-852	253	23	value	value	NOUN
admet-852	253	24	of	of	ADP
admet-852	253	25	100	100	NUM
admet-852	253	26	%	%	NOUN
admet-852	253	27	,	,	PUNCT
admet-852	253	28	highlighting	highlight	VERB
admet-852	253	29	a	a	DET
admet-852	253	30	better	well	ADJ
admet-852	253	31	performance	performance	NOUN
admet-852	253	32	of	of	ADP
admet-852	253	33	our	our	PRON
admet-852	253	34	proposal	proposal	NOUN
admet-852	253	35	.	.	PUNCT
admet-852	254	1	https://dx.doi.org/10.5599/admet.852	https://dx.doi.org/10.5599/admet.852	PROPN
admet-852	255	1	miguel	miguel	PROPN
admet-852	255	2	ángel	ángel	PROPN
admet-852	255	3	cabrera	cabrera	PROPN
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admet-852	255	18	-	-	SYM
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admet-852	258	22	n	n	NOUN
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admet-852	263	1	n	n	ADP
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admet-852	264	10	e	e	X
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admet-852	264	12	p	p	X
admet-852	264	13	e	e	PROPN
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admet-852	268	15	%	%	NOUN
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admet-852	271	25	%	%	NOUN
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admet-852	271	32	:	:	PUNCT
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admet-852	285	5	=	=	SYM
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admet-852	285	12	=	=	PUNCT
admet-852	285	13	0	0	PROPN
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admet-852	285	16	;	;	PUNCT
admet-852	285	17	r	r	NOUN
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admet-852	285	20	t	t	NOUN
admet-852	285	21	=	=	SYM
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admet-852	285	28	=	=	PUNCT
admet-852	285	29	0	0	NUM
admet-852	286	1	.7	.7	NUM
admet-852	286	2	5	5	NUM
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admet-852	286	9	:	:	PUNCT
admet-852	286	10	r	r	NOUN
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admet-852	286	13	st	st	PROPN
admet-852	286	14	=	=	NOUN
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admet-852	286	21	=	=	PUNCT
admet-852	286	22	0	0	NUM
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admet-852	287	4	r	r	NOUN
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admet-852	287	7	t	t	NOUN
admet-852	287	8	=	=	SYM
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admet-852	287	15	=	=	PUNCT
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admet-852	288	1	.6	.6	NUM
admet-852	288	2	5	5	NUM
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admet-852	288	7	=	=	SYM
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admet-852	291	1	s	s	PROPN
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admet-852	291	7	=	=	SYM
admet-852	291	8	0	0	PROPN
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admet-852	291	10	3	3	NUM
admet-852	291	11	;	;	PUNCT
admet-852	291	12	r	r	NOUN
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admet-852	291	15	=	=	SYM
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admet-852	291	19	d	d	NOUN
admet-852	291	20	2	2	NUM
admet-852	291	21	:	:	PUNCT
admet-852	291	22	c	c	NOUN
admet-852	291	23	o	o	NOUN
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admet-852	291	29	:	:	PUNCT
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admet-852	292	5	0	0	NUM
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admet-852	310	15	t1	t1	NOUN
admet-852	310	16	:	:	PUNCT
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admet-852	310	28	:	:	SYM
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admet-852	310	33	:1	:1	SYM
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admet-852	310	46	1	1	NUM
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admet-852	310	50	1	1	NUM
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admet-852	310	60	:	:	SYM
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admet-852	310	66	:	:	SYM
admet-852	310	67	1	1	NUM
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admet-852	310	73	1	1	NUM
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admet-852	310	75	d	d	SYM
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admet-852	310	77	:	:	SYM
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admet-852	310	94	:	:	SYM
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admet-852	310	97	2	2	NUM
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admet-852	310	100	:	:	PUNCT
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admet-852	312	44	:	:	PUNCT
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admet-852	382	18	st	st	PROPN
admet-852	382	19	-s	-s	INTJ
admet-852	382	20	q	q	SYM
admet-852	382	21	u	u	PROPN
admet-852	382	22	ar	ar	NOUN
admet-852	382	23	es	es	NOUN
admet-852	382	24	;	;	PUNCT
admet-852	382	25	r	r	NOUN
admet-852	382	26	n	n	NOUN
admet-852	382	27	n	n	NOUN
admet-852	382	28	:	:	PUNCT
admet-852	382	29	r	r	NOUN
admet-852	382	30	ec	ec	PROPN
admet-852	382	31	u	u	NOUN
admet-852	382	32	rs	rs	NOUN
admet-852	382	33	iv	iv	NUM
admet-852	382	34	e	e	PROPN
admet-852	382	35	n	n	CCONJ
admet-852	382	36	eu	eu	PROPN
admet-852	382	37	ra	ra	PROPN
admet-852	382	38	l	l	PROPN
admet-852	382	39	n	n	INTJ
admet-852	382	40	et	et	NOUN
admet-852	382	41	w	w	NOUN
admet-852	382	42	o	o	X
admet-852	382	43	rk	rk	NOUN
admet-852	382	44	s	s	NOUN
admet-852	382	45	;	;	PUNCT
admet-852	382	46	m	m	VERB
admet-852	382	47	lr	lr	INTJ
admet-852	382	48	em	em	PRON
admet-852	382	49	:	:	PUNCT
admet-852	382	50	m	m	VERB
admet-852	382	51	u	u	NOUN
admet-852	382	52	lt	lt	VERB
admet-852	382	53	ip	ip	NOUN
admet-852	382	54	le	le	X
admet-852	382	55	l	l	NOUN
admet-852	382	56	in	in	ADP
admet-852	382	57	ea	ea	X
admet-852	382	58	r	r	NOUN
admet-852	382	59	re	re	NOUN
admet-852	382	60	gr	gr	PROPN
admet-852	382	61	e	e	PROPN
admet-852	382	62	ss	ss	NOUN
admet-852	382	63	io	io	PROPN
admet-852	382	64	n	n	PROPN
admet-852	382	65	e	e	NOUN
admet-852	382	66	m	m	PROPN
admet-852	382	67	p	p	PROPN
admet-852	382	68	lo	lo	ADJ
admet-852	382	69	yi	yi	NOUN
admet-852	383	1	n	n	CCONJ
admet-852	383	2	g	g	NOUN
admet-852	383	3	an	an	DET
admet-852	383	4	e	e	PROPN
admet-852	383	5	xp	xp	ADP
admet-852	383	6	ec	ec	PROPN
admet-852	384	1	ta	ta	X
admet-852	384	2	ti	ti	PROPN
admet-852	385	1	o	o	PROPN
admet-852	386	1	n	n	INTJ
admet-852	386	2	m	m	VERB
admet-852	386	3	ax	ax	NOUN
admet-852	387	1	i	i	PRON
admet-852	387	2	m	m	VERB
admet-852	387	3	iz	iz	ADJ
admet-852	387	4	at	at	ADP
admet-852	387	5	io	io	PROPN
admet-852	387	6	n	n	PRON
admet-852	387	7	a	a	DET
admet-852	387	8	lg	lg	NOUN
admet-852	388	1	o	o	X
admet-852	388	2	ri	ri	PROPN
admet-852	388	3	th	th	X
admet-852	388	4	m	m	VERB
admet-852	388	5	a	a	DET
admet-852	388	6	n	n	NOUN
admet-852	388	7	d	d	PROPN
admet-852	388	8	a	a	PRON
admet-852	388	9	s	s	X
admet-852	388	10	p	p	X
admet-852	388	11	ar	ar	PROPN
admet-852	388	12	se	se	PROPN
admet-852	388	13	p	p	PROPN
admet-852	389	1	ri	ri	PROPN
admet-852	389	2	o	o	NOUN
admet-852	389	3	r	r	NOUN
admet-852	389	4	m	m	VERB
admet-852	389	5	et	et	NOUN
admet-852	389	6	h	h	NOUN
admet-852	390	1	o	o	NOUN
admet-852	390	2	d	d	NOUN
admet-852	390	3	;	;	PUNCT
admet-852	390	4	b	b	X
admet-852	390	5	r	r	NOUN
admet-852	390	6	a	a	PRON
admet-852	390	7	n	n	NOUN
admet-852	390	8	n	n	ADV
admet-852	390	9	lp	lp	NOUN
admet-852	390	10	:	:	PUNCT
admet-852	390	11	b	b	X
admet-852	390	12	ay	ay	INTJ
admet-852	390	13	es	es	X
admet-852	390	14	ia	ia	PROPN
admet-852	390	15	n	n	CCONJ
admet-852	390	16	r	r	NOUN
admet-852	390	17	eg	eg	NOUN
admet-852	390	18	u	u	PROPN
admet-852	390	19	la	la	X
admet-852	390	20	ri	ri	PROPN
admet-852	390	21	ze	ze	PROPN
admet-852	390	22	d	d	PROPN
admet-852	390	23	a	a	PROPN
admet-852	390	24	rt	rt	PROPN
admet-852	391	1	if	if	SCONJ
admet-852	391	2	ic	ic	PROPN
admet-852	391	3	ia	ia	PROPN
admet-852	391	4	l	l	PROPN
admet-852	391	5	n	n	CCONJ
admet-852	391	6	eu	eu	PROPN
admet-852	391	7	ra	ra	PROPN
admet-852	391	8	l	l	PROPN
admet-852	392	1	n	n	INTJ
admet-852	392	2	et	et	NOUN
admet-852	392	3	w	w	NOUN
admet-852	392	4	o	o	INTJ
admet-852	392	5	rk	rk	NOUN
admet-852	393	1	w	w	INTJ
admet-852	393	2	it	it	PRON
admet-852	393	3	h	h	VERB
admet-852	393	4	a	a	DET
admet-852	393	5	l	l	NOUN
admet-852	393	6	ap	ap	NOUN
admet-852	393	7	la	la	PROPN
admet-852	393	8	ci	ci	PROPN
admet-852	394	1	an	an	DET
admet-852	394	2	p	p	X
admet-852	394	3	ri	ri	NOUN
admet-852	394	4	o	o	NOUN
admet-852	394	5	r	r	NOUN
admet-852	394	6	;	;	PUNCT
admet-852	394	7	a	a	DET
admet-852	394	8	m	m	NOUN
admet-852	394	9	p	p	NOUN
admet-852	394	10	:	:	PUNCT
admet-852	394	11	ar	ar	VERB
admet-852	394	12	it	it	PRON
admet-852	394	13	h	h	NOUN
admet-852	394	14	m	m	VERB
admet-852	394	15	et	et	VERB
admet-852	394	16	ic	ic	PROPN
admet-852	394	17	m	m	PROPN
admet-852	394	18	ea	ea	PROPN
admet-852	394	19	n	n	CCONJ
admet-852	394	20	p	p	NOUN
admet-852	395	1	ro	ro	X
admet-852	396	1	p	p	X
admet-852	397	1	er	er	INTJ
admet-852	397	2	ty	ty	INTJ
admet-852	397	3	;	;	PUNCT
admet-852	397	4	lo	lo	PROPN
admet-852	397	5	r	r	NOUN
admet-852	397	6	ep	ep	PROPN
admet-852	397	7	:	:	PUNCT
admet-852	397	8	lo	lo	PROPN
admet-852	397	9	ca	can	AUX
admet-852	397	10	l	l	NOUN
admet-852	397	11	o	o	PROPN
admet-852	398	1	n	n	CCONJ
admet-852	398	2	ep	ep	PROPN
admet-852	398	3	ar	ar	PROPN
admet-852	398	4	am	be	AUX
admet-852	398	5	et	et	NOUN
admet-852	398	6	er	er	INTJ
admet-852	398	7	r	r	NOUN
admet-852	398	8	e	e	NOUN
admet-852	398	9	gr	gr	NOUN
admet-852	398	10	e	e	NOUN
admet-852	398	11	ss	ss	NOUN
admet-852	398	12	io	io	X
admet-852	398	13	n	n	PROPN
admet-852	398	14	.	.	PUNCT
admet-852	399	1	r	r	NOUN
admet-852	399	2	c	c	NOUN
admet-852	399	3	n	n	PRON
admet-852	399	4	n	n	NOUN
admet-852	399	5	:	:	PUNCT
admet-852	399	6	re	re	VERB
admet-852	399	7	gr	gr	X
admet-852	399	8	e	e	X
admet-852	399	9	ss	ss	NOUN
admet-852	399	10	io	io	PROPN
admet-852	399	11	n	n	PROPN
admet-852	399	12	c	c	NOUN
admet-852	399	13	o	o	PROPN
admet-852	399	14	rr	rr	NOUN
admet-852	399	15	ec	ec	PROPN
admet-852	400	1	te	te	PROPN
admet-852	400	2	d	d	PROPN
admet-852	400	3	b	b	PROPN
admet-852	400	4	y	y	PROPN
admet-852	400	5	n	n	PROPN
admet-852	400	6	ea	ea	PROPN
admet-852	400	7	re	re	PROPN
admet-852	400	8	st	st	PROPN
admet-852	400	9	n	n	PROPN
admet-852	400	10	ei	ei	PROPN
admet-852	400	11	gh	gh	PROPN
admet-852	400	12	b	b	PROPN
admet-852	400	13	o	o	PROPN
admet-852	400	14	rs	rs	NOUN
admet-852	400	15	;	;	PUNCT
admet-852	400	16	a	a	DET
admet-852	400	17	m	m	NOUN
admet-852	400	18	p	p	X
admet-852	400	19	:	:	PUNCT
admet-852	400	20	ar	ar	VERB
admet-852	400	21	it	it	PRON
admet-852	400	22	h	h	NOUN
admet-852	400	23	m	m	VERB
admet-852	400	24	et	et	VERB
admet-852	400	25	ic	ic	PROPN
admet-852	400	26	m	m	PROPN
admet-852	400	27	ea	ea	PROPN
admet-852	400	28	n	n	CCONJ
admet-852	400	29	p	p	NOUN
admet-852	400	30	ro	ro	X
admet-852	400	31	p	p	PROPN
admet-852	400	32	e	e	PROPN
admet-852	400	33	rt	rt	PROPN
admet-852	400	34	y	y	PROPN
admet-852	400	35	an	an	PROPN
admet-852	400	36	d	d	X
admet-852	400	37	l	l	NOUN
admet-852	400	38	o	o	NOUN
admet-852	400	39	r	r	NOUN
admet-852	400	40	ep	ep	NOUN
admet-852	400	41	:	:	PUNCT
admet-852	400	42	lo	lo	PROPN
admet-852	400	43	ca	can	AUX
admet-852	400	44	l	l	NOUN
admet-852	400	45	re	re	VERB
admet-852	400	46	gr	gr	PROPN
admet-852	400	47	e	e	PROPN
admet-852	400	48	ss	ss	NOUN
admet-852	400	49	io	io	PROPN
admet-852	400	50	n	n	PROPN
admet-852	400	51	p	p	X
admet-852	400	52	ro	ro	X
admet-852	401	1	p	p	X
admet-852	401	2	er	er	INTJ
admet-852	401	3	ty	ty	INTJ
admet-852	401	4	.	.	PUNCT
admet-852	402	1	g	g	PROPN
admet-852	402	2	b	b	PROPN
admet-852	402	3	d	d	PROPN
admet-852	402	4	t	t	PROPN
admet-852	402	5	:	:	PUNCT
admet-852	402	6	g	g	PROPN
admet-852	402	7	ra	ra	PROPN
admet-852	403	1	d	d	PROPN
admet-852	403	2	ie	ie	X
admet-852	403	3	n	n	PROPN
admet-852	403	4	t	t	NOUN
admet-852	404	1	b	b	X
admet-852	404	2	o	o	X
admet-852	404	3	o	o	X
admet-852	404	4	st	st	NOUN
admet-852	404	5	in	in	ADP
admet-852	404	6	g	g	PROPN
admet-852	404	7	d	d	PROPN
admet-852	404	8	ec	ec	PROPN
admet-852	404	9	is	be	AUX
admet-852	404	10	io	io	PROPN
admet-852	404	11	n	n	ADP
admet-852	404	12	t	t	PROPN
admet-852	404	13	re	re	PROPN
admet-852	404	14	e.	e.	PROPN
admet-852	404	15	m	m	PROPN
admet-852	404	16	t	t	PROPN
admet-852	404	17	-d	-d	PUNCT
admet-852	404	18	n	n	CCONJ
admet-852	404	19	n	n	PROPN
admet-852	404	20	:	:	PUNCT
admet-852	404	21	m	m	VERB
admet-852	404	22	u	u	NOUN
admet-852	404	23	lt	lt	VERB
admet-852	404	24	it	it	PRON
admet-852	404	25	as	as	ADP
admet-852	404	26	k	k	PROPN
admet-852	404	27	d	d	PROPN
admet-852	404	28	e	e	PROPN
admet-852	404	29	ep	ep	PROPN
admet-852	404	30	n	n	PROPN
admet-852	404	31	eu	eu	PROPN
admet-852	404	32	ra	ra	PROPN
admet-852	404	33	l	l	PROPN
admet-852	405	1	n	n	INTJ
admet-852	405	2	et	et	NOUN
admet-852	405	3	w	w	NOUN
admet-852	405	4	o	o	NOUN
admet-852	405	5	rk	rk	NOUN
admet-852	405	6	;	;	PUNCT
admet-852	405	7	d	d	PROPN
admet-852	405	8	n	n	PRON
admet-852	405	9	n	n	NOUN
admet-852	405	10	:	:	PUNCT
admet-852	405	11	d	d	X
admet-852	405	12	e	e	X
admet-852	405	13	ep	ep	PROPN
admet-852	405	14	n	n	PROPN
admet-852	405	15	eu	eu	PROPN
admet-852	405	16	ra	ra	PROPN
admet-852	405	17	l	l	PROPN
admet-852	405	18	n	n	INTJ
admet-852	405	19	et	et	NOUN
admet-852	405	20	w	w	NOUN
admet-852	405	21	o	o	NOUN
admet-852	405	22	rk	rk	NOUN
admet-852	405	23	;	;	PUNCT
admet-852	405	24	g	g	PROPN
admet-852	405	25	b	b	PROPN
admet-852	405	26	t	t	PROPN
admet-852	405	27	:	:	PUNCT
admet-852	405	28	g	g	PROPN
admet-852	405	29	ra	ra	PROPN
admet-852	406	1	d	d	PROPN
admet-852	406	2	ie	ie	X
admet-852	406	3	n	n	PROPN
admet-852	406	4	t	t	NOUN
admet-852	407	1	b	b	X
admet-852	407	2	o	o	X
admet-852	407	3	o	o	X
admet-852	407	4	st	st	PROPN
admet-852	407	5	in	in	ADP
admet-852	407	6	g	g	PROPN
admet-852	407	7	tr	tr	AUX
admet-852	407	8	ee	ee	ADV
admet-852	407	9	;	;	PUNCT
admet-852	407	10	d	d	PROPN
admet-852	407	11	t	t	PROPN
admet-852	407	12	:	:	PUNCT
admet-852	407	13	d	d	X
admet-852	407	14	ec	ec	PROPN
admet-852	407	15	is	be	AUX
admet-852	407	16	io	io	PROPN
admet-852	407	17	n	n	ADP
admet-852	407	18	t	t	X
admet-852	407	19	re	re	X
admet-852	407	20	e	e	PROPN
admet-852	407	21	;	;	PUNCT
admet-852	407	22	n	n	PROPN
admet-852	407	23	b	b	NOUN
admet-852	407	24	:	:	PUNCT
admet-852	407	25	n	n	CCONJ
admet-852	407	26	aï	aï	PROPN
admet-852	407	27	ve	ve	PROPN
admet-852	407	28	b	b	NOUN
admet-852	407	29	ay	ay	NOUN
admet-852	407	30	es	es	NOUN
admet-852	407	31	;	;	PUNCT
admet-852	407	32	n	n	CCONJ
admet-852	407	33	n	n	NOUN
admet-852	407	34	:	:	PUNCT
admet-852	407	35	n	n	PROPN
admet-852	407	36	eu	eu	PROPN
admet-852	407	37	ra	ra	PROPN
admet-852	407	38	l	l	PROPN
admet-852	408	1	n	n	INTJ
admet-852	408	2	et	et	NOUN
admet-852	408	3	w	w	NOUN
admet-852	408	4	o	o	NOUN
admet-852	408	5	rk	rk	NOUN
admet-852	408	6	;	;	PUNCT
admet-852	409	1	d	d	X
admet-852	409	2	f	f	X
admet-852	409	3	:	:	PUNCT
admet-852	409	4	d	d	X
admet-852	409	5	ec	ec	PROPN
admet-852	409	6	is	be	AUX
admet-852	409	7	io	io	PROPN
admet-852	409	8	n	n	ADV
admet-852	409	9	f	f	PROPN
admet-852	409	10	o	o	X
admet-852	409	11	re	re	X
admet-852	409	12	st	st	PROPN
admet-852	409	13	;	;	PUNCT
admet-852	409	14	a	a	DET
admet-852	409	15	r	r	NOUN
admet-852	409	16	e	e	X
admet-852	409	17	su	su	PROPN
admet-852	409	18	lt	lt	PRON
admet-852	409	19	s	s	PROPN
admet-852	409	20	o	o	X
admet-852	409	21	b	b	X
admet-852	409	22	ta	ta	X
admet-852	409	23	in	in	ADP
admet-852	409	24	ed	ed	PROPN
admet-852	409	25	w	w	PROPN
admet-852	409	26	h	h	PROPN
admet-852	409	27	en	en	PROPN
admet-852	409	28	t	t	PROPN
admet-852	409	29	h	h	NOUN
admet-852	409	30	e	e	NOUN
admet-852	409	31	in	in	ADP
admet-852	409	32	tr	tr	VERB
admet-852	409	33	in	in	ADP
admet-852	409	34	si	si	PROPN
admet-852	409	35	c	c	PROPN
admet-852	409	36	so	so	ADV
admet-852	409	37	lu	lu	PROPN
admet-852	409	38	b	b	PROPN
admet-852	409	39	ili	ili	PROPN
admet-852	410	1	ty	ty	INTJ
admet-852	410	2	v	v	ADP
admet-852	410	3	al	al	PROPN
admet-852	410	4	u	u	PROPN
admet-852	410	5	es	es	ADP
admet-852	410	6	o	o	PROPN
admet-852	410	7	f	f	X
admet-852	410	8	th	th	X
admet-852	410	9	e	e	X
admet-852	410	10	fi	fi	NOUN
admet-852	410	11	ve	ve	PROPN
admet-852	410	12	o	o	X
admet-852	410	13	u	u	X
admet-852	410	14	tl	tl	PROPN
admet-852	410	15	ie	ie	ADV
admet-852	410	16	rs	rs	PROPN
admet-852	410	17	w	w	PROPN
admet-852	410	18	er	er	INTJ
admet-852	410	19	e	e	X
admet-852	410	20	re	re	X
admet-852	410	21	p	p	PROPN
admet-852	410	22	la	la	PROPN
admet-852	410	23	ce	ce	PROPN
admet-852	411	1	d	d	PROPN
admet-852	411	2	b	b	PROPN
admet-852	411	3	y	y	X
admet-852	411	4	th	th	X
admet-852	411	5	e	e	X
admet-852	411	6	aq	aq	VERB
admet-852	411	7	u	u	NOUN
admet-852	411	8	eo	eo	PROPN
admet-852	411	9	u	u	NOUN
admet-852	411	10	s	s	PART
admet-852	411	11	so	so	ADV
admet-852	411	12	lu	lu	PROPN
admet-852	411	13	b	b	PROPN
admet-852	411	14	ili	ili	PROPN
admet-852	412	1	ty	ty	INTJ
admet-852	412	2	v	v	ADP
admet-852	412	3	al	al	PROPN
admet-852	412	4	u	u	NOUN
admet-852	412	5	es	es	X
admet-852	412	6	.	.	PUNCT
admet-852	413	1	d	d	X
admet-852	413	2	e	e	PROPN
admet-852	413	3	sc	sc	PROPN
admet-852	413	4	ri	ri	PROPN
admet-852	413	5	p	p	NOUN
admet-852	413	6	to	to	PART
admet-852	413	7	rs	rs	VERB
admet-852	413	8	1	1	NUM
admet-852	413	9	5	5	NUM
admet-852	413	10	p	p	NOUN
admet-852	413	11	h	h	NOUN
admet-852	414	1	ys	ys	INTJ
admet-852	415	1	ic	ic	INTJ
admet-852	415	2	o	o	NOUN
admet-852	415	3	ch	ch	NOUN
admet-852	415	4	em	em	PRON
admet-852	416	1	ic	ic	PROPN
admet-852	416	2	al	al	PROPN
admet-852	416	3	d	d	PROPN
admet-852	416	4	es	es	PROPN
admet-852	416	5	cr	cr	ADV
admet-852	416	6	ip	ip	VERB
admet-852	416	7	to	to	ADP
admet-852	416	8	rs	rs	PROPN
admet-852	416	9	(	(	PUNCT
admet-852	416	10	h	h	NOUN
admet-852	416	11	yb	yb	INTJ
admet-852	416	12	o	o	PROPN
admet-852	416	13	t	t	PROPN
admet-852	416	14	,	,	PUNCT
admet-852	416	15	d	d	PROPN
admet-852	416	16	r	r	NOUN
admet-852	416	17	a	a	DET
admet-852	416	18	g	g	NOUN
admet-852	416	19	o	o	NOUN
admet-852	416	20	n	n	NOUN
admet-852	416	21	,	,	PUNCT
admet-852	416	22	s	s	VERB
admet-852	416	23	yb	yb	INTJ
admet-852	416	24	yl	yl	NOUN
admet-852	416	25	a	a	DET
admet-852	416	26	n	n	NOUN
admet-852	417	1	d	d	X
admet-852	417	2	v	v	NOUN
admet-852	417	3	o	o	X
admet-852	417	4	ls	ls	PRON
admet-852	417	5	u	u	NOUN
admet-852	417	6	rf	rf	ADJ
admet-852	417	7	+	+	ADJ
admet-852	417	8	)	)	PUNCT
admet-852	417	9	fi	fi	NOUN
admet-852	417	10	n	n	CCONJ
admet-852	417	11	ge	ge	PROPN
admet-852	417	12	rp	rp	PROPN
admet-852	417	13	ri	ri	PROPN
admet-852	417	14	n	n	ADV
admet-852	417	15	ts	ts	X
admet-852	417	16	to	to	ADP
admet-852	417	17	p	p	NOUN
admet-852	417	18	o	o	X
admet-852	418	1	lo	lo	NOUN
admet-852	418	2	gi	gi	INTJ
admet-852	418	3	ca	can	AUX
admet-852	418	4	l	l	VERB
admet-852	418	5	a	a	DET
admet-852	418	6	n	n	NOUN
admet-852	418	7	d	d	ADP
admet-852	418	8	2	2	NUM
admet-852	418	9	d	d	NOUN
admet-852	418	10	d	d	PROPN
admet-852	418	11	es	es	ADP
admet-852	418	12	cr	cr	NOUN
admet-852	418	13	ip	ip	VERB
admet-852	418	14	to	to	ADP
admet-852	418	15	rs	rs	PROPN
admet-852	419	1	r	r	NOUN
admet-852	419	2	d	d	PROPN
admet-852	419	3	k	k	NOUN
admet-852	420	1	it	it	PRON
admet-852	421	1	d	d	X
admet-852	421	2	es	es	VERB
admet-852	421	3	cr	cr	ADV
admet-852	421	4	ip	ip	VERB
admet-852	421	5	to	to	ADP
admet-852	421	6	rs	rs	PROPN
admet-852	422	1	r	r	NOUN
admet-852	422	2	d	d	PROPN
admet-852	422	3	k	k	NOUN
admet-852	422	4	it	it	PRON
admet-852	422	5	a	a	PRON
admet-852	422	6	n	n	NOUN
admet-852	422	7	d	d	NOUN
admet-852	422	8	a	a	DET
admet-852	422	9	b	b	NOUN
admet-852	422	10	so	so	ADV
admet-852	422	11	lv	lv	PROPN
admet-852	422	12	d	d	PROPN
admet-852	422	13	es	es	VERB
admet-852	422	14	cr	cr	ADV
admet-852	422	15	ip	ip	VERB
admet-852	422	16	to	to	ADP
admet-852	422	17	rs	rs	PROPN
admet-852	422	18	6	6	NUM
admet-852	422	19	5	5	NUM
admet-852	422	20	2	2	NUM
admet-852	422	21	d	d	NOUN
admet-852	422	22	-d	-d	PUNCT
admet-852	422	23	es	es	PROPN
admet-852	422	24	cr	cr	ADV
admet-852	422	25	ip	ip	VERB
admet-852	422	26	to	to	ADP
admet-852	422	27	rs	rs	PROPN
admet-852	422	28	(	(	PUNCT
admet-852	422	29	a	a	DET
admet-852	422	30	lv	lv	PROPN
admet-852	422	31	ad	ad	NOUN
admet-852	422	32	es	es	X
admet-852	422	33	c	c	NOUN
admet-852	422	34	,	,	PUNCT
admet-852	422	35	r	r	NOUN
admet-852	422	36	d	d	PROPN
admet-852	422	37	k	k	X
admet-852	422	38	it	it	PRON
admet-852	422	39	)	)	PUNCT
admet-852	422	40	6	6	NUM
admet-852	422	41	5	5	NUM
admet-852	422	42	2	2	NUM
admet-852	422	43	d	d	NOUN
admet-852	422	44	-d	-d	PUNCT
admet-852	422	45	es	es	PROPN
admet-852	422	46	cr	cr	ADV
admet-852	422	47	ip	ip	VERB
admet-852	422	48	to	to	ADP
admet-852	422	49	rs	rs	PROPN
admet-852	422	50	(	(	PUNCT
admet-852	422	51	a	a	DET
admet-852	422	52	lv	lv	PROPN
admet-852	422	53	ad	ad	NOUN
admet-852	422	54	es	es	X
admet-852	422	55	c	c	NOUN
admet-852	422	56	,	,	PUNCT
admet-852	422	57	r	r	NOUN
admet-852	422	58	d	d	PROPN
admet-852	422	59	k	k	X
admet-852	422	60	it	it	PRON
admet-852	422	61	)	)	PUNCT
admet-852	423	1	n	n	CCONJ
admet-852	423	2	ex	ex	X
admet-852	423	3	t	t	NOUN
admet-852	424	1	d	d	PROPN
admet-852	424	2	1	1	NUM
admet-852	424	3	:1	:1	SYM
admet-852	424	4	2	2	NUM
admet-852	424	5	0	0	NUM
admet-852	424	6	7	7	NUM
admet-852	424	7	d	d	NOUN
admet-852	424	8	2	2	NUM
admet-852	424	9	:	:	SYM
admet-852	424	10	2	2	NUM
admet-852	424	11	1	1	NUM
admet-852	424	12	d	d	SYM
admet-852	424	13	3	3	NUM
admet-852	424	14	:1	:1	SYM
admet-852	424	15	2	2	NUM
admet-852	424	16	0	0	NUM
admet-852	424	17	6	6	NUM
admet-852	424	18	2	2	NUM
admet-852	424	19	d	d	NOUN
admet-852	424	20	1	1	NUM
admet-852	424	21	:	:	SYM
admet-852	424	22	2	2	NUM
admet-852	424	23	1	1	NUM
admet-852	424	24	d	d	NOUN
admet-852	424	25	2	2	NUM
admet-852	424	26	:	:	SYM
admet-852	424	27	2	2	NUM
admet-852	424	28	8	8	NUM
admet-852	424	29	d	d	NOUN
admet-852	424	30	3	3	NUM
admet-852	424	31	:	:	SYM
admet-852	424	32	1	1	NUM
admet-852	424	33	0	0	NUM
admet-852	424	34	0	0	NUM
admet-852	424	35	d	d	NOUN
admet-852	424	36	4	4	NUM
admet-852	424	37	:	:	SYM
admet-852	424	38	3	3	NUM
admet-852	424	39	2	2	NUM
admet-852	424	40	ex	ex	NOUN
admet-852	424	41	t	t	NOUN
admet-852	425	1	i	i	PRON
admet-852	425	2	t1	t1	VERB
admet-852	425	3	:	:	PUNCT
admet-852	425	4	2	2	NUM
admet-852	425	5	1	1	NUM
admet-852	425	6	t2	t2	NOUN
admet-852	425	7	:	:	PUNCT
admet-852	425	8	2	2	NUM
admet-852	425	9	8	8	NUM
admet-852	425	10	t3	t3	NOUN
admet-852	425	11	:	:	PUNCT
admet-852	425	12	1	1	NUM
admet-852	425	13	0	0	NUM
admet-852	425	14	0	0	NUM
admet-852	426	1	t4	t4	PROPN
admet-852	426	2	:	:	PUNCT
admet-852	426	3	3	3	NUM
admet-852	426	4	2	2	NUM
admet-852	426	5	ex	ex	NOUN
admet-852	426	6	t	t	PROPN
admet-852	426	7	ii	ii	PROPN
admet-852	426	8	:	:	PUNCT
admet-852	426	9	3	3	NUM
admet-852	426	10	0	0	NUM
admet-852	426	11	n	n	PART
admet-852	426	12	te	te	X
admet-852	426	13	st	st	PROPN
admet-852	426	14	3	3	NUM
admet-852	426	15	8	8	NUM
admet-852	426	16	9	9	NUM
admet-852	426	17	9	9	NUM
admet-852	426	18	4	4	NUM
admet-852	426	19	1	1	NUM
admet-852	426	20	9	9	NUM
admet-852	426	21	6	6	NUM
admet-852	426	22	1	1	NUM
admet-852	426	23	8	8	NUM
admet-852	426	24	3	3	NUM
admet-852	426	25	4	4	NUM
admet-852	426	26	n	n	PRON
admet-852	426	27	tr	tr	NOUN
admet-852	426	28	ai	ai	VERB
admet-852	426	29	n	n	ADV
admet-852	426	30	3	3	NUM
admet-852	426	31	4	4	NUM
admet-852	426	32	9	9	NUM
admet-852	426	33	1	1	NUM
admet-852	426	34	1	1	NUM
admet-852	426	35	1	1	NUM
admet-852	426	36	6	6	NUM
admet-852	426	37	1	1	NUM
admet-852	426	38	7	7	NUM
admet-852	426	39	0	0	NUM
admet-852	426	40	8	8	NUM
admet-852	426	41	8	8	NUM
admet-852	426	42	9	9	NUM
admet-852	426	43	4	4	NUM
admet-852	426	44	9	9	NUM
admet-852	426	45	4	4	NUM
admet-852	426	46	4	4	NUM
admet-852	426	47	4	4	NUM
admet-852	426	48	9	9	NUM
admet-852	426	49	t2	t2	NOUN
admet-852	426	50	:	:	PUNCT
admet-852	426	51	1	1	NUM
admet-852	426	52	2	2	NUM
admet-852	426	53	4	4	NUM
admet-852	426	54	3	3	NUM
admet-852	426	55	1	1	NUM
admet-852	426	56	t1	t1	NOUN
admet-852	426	57	:	:	PUNCT
admet-852	426	58	1	1	NUM
admet-852	426	59	0	0	NUM
admet-852	426	60	5	5	NUM
admet-852	426	61	9	9	NUM
admet-852	426	62	2	2	NUM
admet-852	426	63	m	m	NOUN
admet-852	426	64	e	e	NOUN
admet-852	426	65	th	th	NOUN
admet-852	426	66	o	o	X
admet-852	427	1	d	d	X
admet-852	427	2	g	g	PROPN
admet-852	427	3	lo	lo	PROPN
admet-852	427	4	b	b	PROPN
admet-852	427	5	al	al	PROPN
admet-852	427	6	:	:	PUNCT
admet-852	427	7	m	m	VERB
admet-852	427	8	lr	lr	INTJ
admet-852	427	9	,	,	PUNCT
admet-852	427	10	r	r	NOUN
admet-852	427	11	f	f	PROPN
admet-852	427	12	,	,	PUNCT
admet-852	427	13	s	s	VERB
admet-852	427	14	v	v	NOUN
admet-852	427	15	m	m	NOUN
admet-852	427	16	lo	lo	NOUN
admet-852	427	17	ca	ca	NOUN
admet-852	427	18	l	l	NOUN
admet-852	427	19	:	:	PUNCT
admet-852	427	20	r	r	NOUN
admet-852	427	21	c	c	NOUN
admet-852	427	22	n	n	CCONJ
admet-852	427	23	n	n	PROPN
admet-852	427	24	,	,	PUNCT
admet-852	427	25	a	a	DET
admet-852	427	26	m	m	NOUN
admet-852	427	27	p	p	NOUN
admet-852	427	28	,	,	PUNCT
admet-852	427	29	l	l	NOUN
admet-852	427	30	o	o	NOUN
admet-852	427	31	r	r	NOUN
admet-852	427	32	ep	ep	PROPN
admet-852	427	33	c	c	PROPN
admet-852	427	34	n	n	CCONJ
admet-852	427	35	n	n	NOUN
admet-852	427	36	r	r	NOUN
admet-852	427	37	f	f	PROPN
admet-852	427	38	,	,	PUNCT
admet-852	427	39	g	g	PROPN
admet-852	427	40	b	b	PROPN
admet-852	427	41	d	d	PROPN
admet-852	427	42	t	t	PROPN
admet-852	427	43	,	,	PUNCT
admet-852	427	44	m	m	PROPN
admet-852	427	45	t	t	NOUN
admet-852	427	46	d	d	PROPN
admet-852	427	47	n	n	CCONJ
admet-852	427	48	n	n	PROPN
admet-852	427	49	d	d	PROPN
admet-852	427	50	n	n	CCONJ
admet-852	427	51	n	n	PRON
admet-852	427	52	m	m	VERB
admet-852	427	53	lr	lr	INTJ
admet-852	427	54	,	,	PUNCT
admet-852	428	1	r	r	NOUN
admet-852	428	2	f	f	NOUN
admet-852	428	3	r	r	NOUN
admet-852	428	4	f	f	PROPN
admet-852	428	5	,	,	PUNCT
admet-852	428	6	g	g	PROPN
admet-852	428	7	b	b	PROPN
admet-852	428	8	t	t	PROPN
admet-852	428	9	m	m	NOUN
admet-852	428	10	o	o	NOUN
admet-852	428	11	d	d	X
admet-852	428	12	e	e	X
admet-852	428	13	l	l	NOUN
admet-852	428	14	t	t	NOUN
admet-852	429	1	yp	yp	X
admet-852	429	2	e	e	NOUN
admet-852	429	3	r	r	NOUN
admet-852	429	4	eg	eg	NOUN
admet-852	429	5	re	re	NOUN
admet-852	429	6	ss	ss	PROPN
admet-852	429	7	io	io	PROPN
admet-852	429	8	n	n	ADV
admet-852	429	9	r	r	NOUN
admet-852	429	10	eg	eg	NOUN
admet-852	429	11	re	re	NOUN
admet-852	429	12	ss	ss	PROPN
admet-852	429	13	io	io	PROPN
admet-852	429	14	n	n	ADV
admet-852	429	15	r	r	NOUN
admet-852	429	16	eg	eg	NOUN
admet-852	429	17	re	re	NOUN
admet-852	429	18	ss	ss	PROPN
admet-852	429	19	io	io	PROPN
admet-852	429	20	n	n	ADV
admet-852	429	21	r	r	NOUN
admet-852	429	22	eg	eg	NOUN
admet-852	429	23	re	re	NOUN
admet-852	429	24	ss	ss	PROPN
admet-852	429	25	io	io	PROPN
admet-852	429	26	n	n	ADV
admet-852	429	27	r	r	NOUN
admet-852	429	28	eg	eg	NOUN
admet-852	429	29	re	re	NOUN
admet-852	429	30	ss	ss	PROPN
admet-852	429	31	io	io	PROPN
admet-852	429	32	n	n	ADV
admet-852	429	33	r	r	NOUN
admet-852	429	34	eg	eg	NOUN
admet-852	429	35	re	re	NOUN
admet-852	429	36	ss	ss	PROPN
admet-852	429	37	io	io	PROPN
admet-852	429	38	n	n	PROPN
admet-852	429	39	/	/	SYM
admet-852	429	40	c	c	NOUN
admet-852	429	41	la	la	INTJ
admet-852	429	42	ss	ss	NOUN
admet-852	429	43	if	if	SCONJ
admet-852	429	44	ic	ic	PROPN
admet-852	429	45	at	at	ADP
admet-852	429	46	io	io	PROPN
admet-852	429	47	n	n	ADV
admet-852	429	48	r	r	NOUN
admet-852	429	49	e	e	PROPN
admet-852	429	50	f.	f.	NOUN
admet-852	430	1	[	[	X
admet-852	430	2	4	4	NUM
admet-852	430	3	6	6	NUM
admet-852	430	4	]	]	PUNCT
admet-852	430	5	[	[	X
admet-852	430	6	5	5	NUM
admet-852	430	7	2	2	NUM
admet-852	430	8	]	]	PUNCT
admet-852	431	1	[	[	X
admet-852	431	2	1	1	NUM
admet-852	431	3	4	4	NUM
admet-852	431	4	]	]	PUNCT
admet-852	432	1	[	[	X
admet-852	432	2	1	1	NUM
admet-852	432	3	2	2	NUM
admet-852	432	4	]	]	PUNCT
admet-852	433	1	[	[	X
admet-852	433	2	2	2	NUM
admet-852	433	3	9	9	NUM
admet-852	433	4	]	]	PUNCT
admet-852	433	5	th	th	X
admet-852	433	6	is	be	AUX
admet-852	433	7	st	st	PROPN
admet-852	433	8	u	u	PROPN
admet-852	433	9	d	d	PROPN
admet-852	433	10	y	y	PROPN
admet-852	433	11	https://dx.doi.org/10.5599/admet.852	https://dx.doi.org/10.5599/admet.852	PROPN
admet-852	433	12	miguel	miguel	PROPN
admet-852	433	13	ángel	ángel	PROPN
admet-852	433	14	cabrera	cabrera	PROPN
admet-852	433	15	-	-	PUNCT
admet-852	433	16	pérez	pérez	NOUN
admet-852	433	17	et	et	PROPN
admet-852	433	18	al	al	PROPN
admet-852	433	19	.	.	PROPN
admet-852	433	20	admet	admet	PROPN
admet-852	433	21	&	&	CCONJ
admet-852	433	22	dmpk	dmpk	PROPN
admet-852	433	23	8(3	8(3	NUM
admet-852	433	24	)	)	PUNCT
admet-852	433	25	(	(	PUNCT
admet-852	433	26	2020	2020	NUM
admet-852	433	27	)	)	PUNCT
admet-852	433	28	251	251	NUM
admet-852	433	29	-	-	SYM
admet-852	433	30	273	273	NUM
admet-852	433	31	270	270	NUM
admet-852	433	32	conclusions	conclusion	NOUN
admet-852	433	33	this	this	DET
admet-852	433	34	study	study	NOUN
admet-852	433	35	reported	report	VERB
admet-852	433	36	the	the	DET
admet-852	433	37	first	first	ADJ
admet-852	433	38	automatic	automatic	ADJ
admet-852	433	39	workflow	workflow	NOUN
admet-852	433	40	,	,	PUNCT
admet-852	433	41	developed	develop	VERB
admet-852	433	42	on	on	ADP
admet-852	433	43	the	the	DET
admet-852	433	44	knime	knime	PROPN
admet-852	433	45	analytics	analytic	NOUN
admet-852	433	46	platform	platform	NOUN
admet-852	433	47	,	,	PUNCT
admet-852	433	48	to	to	PART
admet-852	433	49	predict	predict	VERB
admet-852	433	50	aqueous	aqueous	ADJ
admet-852	433	51	solubility	solubility	NOUN
admet-852	433	52	of	of	ADP
admet-852	433	53	compounds	compound	NOUN
admet-852	433	54	.	.	PUNCT
admet-852	434	1	all	all	DET
admet-852	434	2	steps	step	NOUN
admet-852	434	3	of	of	ADP
admet-852	434	4	the	the	DET
admet-852	434	5	qspr	qspr	NOUN
admet-852	434	6	were	be	AUX
admet-852	434	7	automated	automate	VERB
admet-852	434	8	,	,	PUNCT
admet-852	434	9	focusing	focus	VERB
admet-852	434	10	on	on	ADP
admet-852	434	11	data	data	NOUN
admet-852	434	12	integration	integration	NOUN
admet-852	434	13	and	and	CCONJ
admet-852	434	14	curation	curation	NOUN
admet-852	434	15	procedures	procedure	NOUN
admet-852	434	16	to	to	PART
admet-852	434	17	obtain	obtain	VERB
admet-852	434	18	an	an	DET
admet-852	434	19	extensive	extensive	ADJ
admet-852	434	20	and	and	CCONJ
admet-852	434	21	structurally	structurally	ADV
admet-852	434	22	diverse	diverse	ADJ
admet-852	434	23	database	database	NOUN
admet-852	434	24	of	of	ADP
admet-852	434	25	aqueous	aqueous	ADJ
admet-852	434	26	solubility	solubility	NOUN
admet-852	434	27	.	.	PUNCT
admet-852	435	1	based	base	VERB
admet-852	435	2	on	on	ADP
admet-852	435	3	the	the	DET
admet-852	435	4	large	large	ADJ
admet-852	435	5	set	set	NOUN
admet-852	435	6	of	of	ADP
admet-852	435	7	solubility	solubility	NOUN
admet-852	435	8	data	datum	NOUN
admet-852	435	9	,	,	PUNCT
admet-852	435	10	the	the	DET
admet-852	435	11	relationships	relationship	NOUN
admet-852	435	12	between	between	ADP
admet-852	435	13	four	four	NUM
admet-852	435	14	simple	simple	ADJ
admet-852	435	15	molecular	molecular	ADJ
admet-852	435	16	properties	property	NOUN
admet-852	435	17	and	and	CCONJ
admet-852	435	18	solubility	solubility	NOUN
admet-852	435	19	have	have	AUX
admet-852	435	20	been	be	AUX
admet-852	435	21	studied	study	VERB
admet-852	435	22	.	.	PUNCT
admet-852	436	1	by	by	ADP
admet-852	436	2	combining	combine	VERB
admet-852	436	3	two	two	NUM
admet-852	436	4	recursive	recursive	ADJ
admet-852	436	5	machine	machine	NOUN
admet-852	436	6	learning	learning	NOUN
admet-852	436	7	approaches	approach	NOUN
admet-852	436	8	for	for	ADP
admet-852	436	9	data	datum	NOUN
admet-852	436	10	cleaning	cleaning	NOUN
admet-852	436	11	and	and	CCONJ
admet-852	436	12	variable	variable	ADJ
admet-852	436	13	selection	selection	NOUN
admet-852	436	14	,	,	PUNCT
admet-852	436	15	and	and	CCONJ
admet-852	436	16	two	two	NUM
admet-852	436	17	regression	regression	NOUN
admet-852	436	18	and	and	CCONJ
admet-852	436	19	classification	classification	NOUN
admet-852	436	20	algorithms	algorithm	NOUN
admet-852	436	21	in	in	ADP
admet-852	436	22	a	a	DET
admet-852	436	23	consensus	consensus	NOUN
admet-852	436	24	model	model	NOUN
admet-852	436	25	,	,	PUNCT
admet-852	436	26	good	good	ADJ
admet-852	436	27	regression	regression	NOUN
admet-852	436	28	and	and	CCONJ
admet-852	436	29	classification	classification	NOUN
admet-852	436	30	statistics	statistic	NOUN
admet-852	436	31	were	be	AUX
admet-852	436	32	obtained	obtain	VERB
admet-852	436	33	to	to	PART
admet-852	436	34	predict	predict	VERB
admet-852	436	35	the	the	DET
admet-852	436	36	aqueous	aqueous	ADJ
admet-852	436	37	solubility	solubility	NOUN
admet-852	436	38	of	of	ADP
admet-852	436	39	molecules	molecule	NOUN
admet-852	436	40	.	.	PUNCT
admet-852	437	1	however	however	ADV
admet-852	437	2	,	,	PUNCT
admet-852	437	3	these	these	DET
admet-852	437	4	results	result	NOUN
admet-852	437	5	could	could	AUX
admet-852	437	6	be	be	AUX
admet-852	437	7	improved	improve	VERB
admet-852	437	8	by	by	ADP
admet-852	437	9	increasing	increase	VERB
admet-852	437	10	the	the	DET
admet-852	437	11	chemical	chemical	ADJ
admet-852	437	12	space	space	NOUN
admet-852	437	13	of	of	ADP
admet-852	437	14	our	our	PRON
admet-852	437	15	dataset	dataset	NOUN
admet-852	437	16	with	with	ADP
admet-852	437	17	more	more	ADJ
admet-852	437	18	drugs	drug	NOUN
admet-852	437	19	and	and	CCONJ
admet-852	437	20	more	more	ADV
admet-852	437	21	reliable	reliable	ADJ
admet-852	437	22	samples	sample	NOUN
admet-852	437	23	.	.	PUNCT
admet-852	438	1	the	the	DET
admet-852	438	2	workflow	workflow	NOUN
admet-852	438	3	developed	develop	VERB
admet-852	438	4	was	be	AUX
admet-852	438	5	designed	design	VERB
admet-852	438	6	to	to	PART
admet-852	438	7	automate	automate	VERB
admet-852	438	8	the	the	DET
admet-852	438	9	prediction	prediction	NOUN
admet-852	438	10	of	of	ADP
admet-852	438	11	aqueous	aqueous	ADJ
admet-852	438	12	solubility	solubility	NOUN
admet-852	438	13	of	of	ADP
admet-852	438	14	new	new	ADJ
admet-852	438	15	databases	database	NOUN
admet-852	438	16	,	,	PUNCT
admet-852	438	17	starting	start	VERB
admet-852	438	18	from	from	ADP
admet-852	438	19	chemical	chemical	ADJ
admet-852	438	20	structure	structure	NOUN
admet-852	438	21	.	.	PUNCT
admet-852	439	1	these	these	DET
admet-852	439	2	results	result	NOUN
admet-852	439	3	highlight	highlight	VERB
admet-852	439	4	the	the	DET
admet-852	439	5	relevance	relevance	NOUN
admet-852	439	6	of	of	ADP
admet-852	439	7	this	this	DET
admet-852	439	8	model	model	NOUN
admet-852	439	9	,	,	PUNCT
admet-852	439	10	during	during	ADP
admet-852	439	11	the	the	DET
admet-852	439	12	early	early	ADJ
admet-852	439	13	stage	stage	NOUN
admet-852	439	14	of	of	ADP
admet-852	439	15	drug	drug	NOUN
admet-852	439	16	discovery	discovery	NOUN
admet-852	439	17	and	and	CCONJ
admet-852	439	18	development	development	NOUN
admet-852	439	19	.	.	PUNCT
admet-852	440	1	abbreviations	abbreviation	NOUN
admet-852	440	2	rmse	rmse	NOUN
admet-852	440	3	:	:	PUNCT
admet-852	441	1	the	the	DET
admet-852	441	2	root	root	NOUN
admet-852	441	3	mean	mean	VERB
admet-852	441	4	squared	square	VERB
admet-852	441	5	error	error	NOUN
admet-852	441	6	.	.	PUNCT
admet-852	442	1	rmse	rmse	NOUN
admet-852	443	1	=	=	PUNCT
admet-852	443	2	[	[	PUNCT
admet-852	443	3	1	1	NUM
admet-852	443	4	/	/	SYM
admet-852	443	5	n	n	PRON
admet-852	443	6	σi	σi	NOUN
admet-852	443	7	(	(	PUNCT
admet-852	443	8	yi	yi	PROPN
admet-852	443	9	obs	obs	PROPN
admet-852	443	10	–	–	PUNCT
admet-852	443	11	yi	yi	PROPN
admet-852	443	12	calc)2	calc)2	NOUN
admet-852	443	13	]	]	PUNCT
admet-852	443	14	1/2	1/2	NUM
admet-852	443	15	,	,	PUNCT
admet-852	443	16	where	where	SCONJ
admet-852	443	17	yobs/	yobs/	NUM
admet-852	443	18	ycalc	ycalc	NOUN
admet-852	443	19	=	=	SYM
admet-852	443	20	observed	observe	VERB
admet-852	443	21	/	/	SYM
admet-852	443	22	calculated	calculate	VERB
admet-852	443	23	value	value	NOUN
admet-852	443	24	of	of	ADP
admet-852	443	25	log	log	NOUN
admet-852	443	26	s	s	VERB
admet-852	443	27	according	accord	VERB
admet-852	443	28	to	to	ADP
admet-852	443	29	model	model	NOUN
admet-852	443	30	,	,	PUNCT
admet-852	443	31	n	n	NOUN
admet-852	443	32	=	=	NOUN
admet-852	443	33	number	number	NOUN
admet-852	443	34	of	of	ADP
admet-852	443	35	measurements	measurement	NOUN
admet-852	443	36	of	of	ADP
admet-852	443	37	log	log	NOUN
admet-852	443	38	s.	s.	PROPN
admet-852	443	39	r2	r2	PROPN
admet-852	443	40	:	:	PUNCT
admet-852	443	41	the	the	DET
admet-852	443	42	squared	squared	NOUN
admet-852	443	43	of	of	ADP
admet-852	443	44	correlation	correlation	NOUN
admet-852	443	45	coefficient	coefficient	NOUN
admet-852	443	46	of	of	ADP
admet-852	443	47	regression	regression	NOUN
admet-852	443	48	.	.	PUNCT
admet-852	444	1	r2	r2	NOUN
admet-852	444	2	=	=	PUNCT
admet-852	445	1	1	1	NUM
admet-852	445	2	σi	σi	NOUN
admet-852	445	3	(	(	PUNCT
admet-852	445	4	yi	yi	PROPN
admet-852	445	5	obs	obs	PROPN
admet-852	445	6	yi	yi	PROPN
admet-852	445	7	calc)2	calc)2	PROPN
admet-852	445	8	/	/	SYM
admet-852	445	9	σi	σi	PROPN
admet-852	445	10	(	(	PUNCT
admet-852	445	11	yi	yi	PROPN
admet-852	445	12	obs	obs	PROPN
admet-852	445	13	<	<	PROPN
admet-852	445	14	y>)2	y>)2	PROPN
admet-852	445	15	,	,	PUNCT
admet-852	445	16	where	where	SCONJ
admet-852	445	17	y	y	PROPN
admet-852	445	18	=	=	PRON
admet-852	445	19	log	log	VERB
admet-852	445	20	s	s	NOUN
admet-852	445	21	,	,	PUNCT
admet-852	445	22	and	and	CCONJ
admet-852	445	23	<	<	X
admet-852	445	24	y	y	X
admet-852	445	25	>	>	X
admet-852	445	26	is	be	AUX
admet-852	445	27	the	the	DET
admet-852	445	28	mean	mean	ADJ
admet-852	445	29	value	value	NOUN
admet-852	445	30	of	of	ADP
admet-852	445	31	log	log	PROPN
admet-852	445	32	s.	s.	PROPN
admet-852	445	33	mae	mae	PROPN
admet-852	445	34	:	:	PUNCT
admet-852	445	35	mean	mean	VERB
admet-852	445	36	absolute	absolute	ADJ
admet-852	445	37	error	error	NOUN
admet-852	445	38	.	.	PUNCT
admet-852	446	1	mae	mae	PROPN
admet-852	447	1	=	=	SYM
admet-852	447	2	1	1	NUM
admet-852	447	3	/	/	SYM
admet-852	447	4	n	n	PRON
admet-852	447	5	σi	σi	X
admet-852	447	6	yi	yi	PUNCT
admet-852	447	7	cal	cal	PROPN
admet-852	447	8	–	–	PUNCT
admet-852	447	9	yi	yi	PROPN
admet-852	447	10	obs	obs	PROPN
admet-852	447	11			PROPN
admet-852	447	12	se	se	PROPN
admet-852	447	13	:	:	PUNCT
admet-852	447	14	sensitivity	sensitivity	NOUN
admet-852	447	15	.	.	PUNCT
admet-852	447	16	se	se	X
admet-852	448	1	=	=	PRON
admet-852	448	2	tp	tp	PROPN
admet-852	448	3	/	/	SYM
admet-852	448	4	(	(	PUNCT
admet-852	448	5	tp+fn	tp+fn	NOUN
admet-852	448	6	)	)	PUNCT
admet-852	448	7	sp	sp	NOUN
admet-852	448	8	:	:	PUNCT
admet-852	448	9	specificity	specificity	NOUN
admet-852	448	10	.	.	PUNCT
admet-852	449	1	sp	sp	ADP
admet-852	449	2	=	=	NOUN
admet-852	449	3	tn	tn	PROPN
admet-852	449	4	/	/	SYM
admet-852	449	5	(	(	PUNCT
admet-852	449	6	tn+fp	tn+fp	NOUN
admet-852	449	7	)	)	PUNCT
admet-852	449	8	oa	oa	ADP
admet-852	449	9	:	:	PUNCT
admet-852	449	10	overall	overall	ADJ
admet-852	449	11	accuracy	accuracy	NOUN
admet-852	449	12	.	.	PUNCT
admet-852	450	1	oa	oa	X
admet-852	450	2	=	=	PUNCT
admet-852	450	3	(	(	PUNCT
admet-852	450	4	tp+tn	tp+tn	INTJ
admet-852	450	5	)	)	PUNCT
admet-852	450	6	/	/	SYM
admet-852	450	7	(	(	PUNCT
admet-852	450	8	tp+fp+tn+fn	tp+fp+tn+fn	NOUN
admet-852	450	9	)	)	PUNCT
admet-852	450	10	pr	pr	NOUN
admet-852	450	11	:	:	PUNCT
admet-852	450	12	precision	precision	NOUN
admet-852	450	13	.	.	PUNCT
admet-852	451	1	pr	pr	X
admet-852	452	1	=	=	PUNCT
admet-852	452	2	tp	tp	PROPN
admet-852	452	3	/	/	SYM
admet-852	452	4	(	(	PUNCT
admet-852	452	5	tp+fp	tp+fp	NOUN
admet-852	452	6	)	)	PUNCT
admet-852	452	7	cohen	cohen	PROPN
admet-852	452	8	's	's	PART
admet-852	452	9	kappa	kappa	PROPN
admet-852	452	10	:	:	PUNCT
admet-852	452	11	(	(	PUNCT
admet-852	452	12	oa	oa	INTJ
admet-852	452	13	-	-	PUNCT
admet-852	452	14	ea	ea	NOUN
admet-852	452	15	)	)	PUNCT
admet-852	452	16	/	/	PUNCT
admet-852	452	17	(	(	PUNCT
admet-852	452	18	1	1	NUM
admet-852	452	19	-	-	PUNCT
admet-852	452	20	ea	ea	NUM
admet-852	452	21	)	)	PUNCT
admet-852	452	22	,	,	PUNCT
admet-852	452	23	where	where	SCONJ
admet-852	452	24	ea	ea	X
admet-852	452	25	=	=	SYM
admet-852	452	26	(	(	PUNCT
admet-852	452	27	(	(	PUNCT
admet-852	452	28	tp+fp	tp+fp	NUM
admet-852	452	29	)	)	PUNCT
admet-852	452	30	(	(	PUNCT
admet-852	452	31	tp+fn)+(tn+fp)(tn+fn	tp+fn)+(tn+fp)(tn+fn	VERB
admet-852	452	32	)	)	PUNCT
admet-852	452	33	)	)	PUNCT
admet-852	452	34	/	/	SYM
admet-852	452	35	(	(	PUNCT
admet-852	452	36	tp+fn+fp+tn)2	tp+fn+fp+tn)2	NOUN
admet-852	452	37	tp	tp	ADP
admet-852	452	38	:	:	PUNCT
admet-852	452	39	true	true	ADJ
admet-852	452	40	positives	positive	NOUN
admet-852	452	41	tn	tn	NOUN
admet-852	452	42	:	:	PUNCT
admet-852	452	43	true	true	ADJ
admet-852	452	44	negatives	negative	NOUN
admet-852	452	45	fp	fp	ADJ
admet-852	452	46	:	:	PUNCT
admet-852	452	47	false	false	ADJ
admet-852	452	48	positives	positive	NOUN
admet-852	452	49	fn	fn	NOUN
admet-852	452	50	:	:	PUNCT
admet-852	452	51	false	false	ADJ
admet-852	452	52	negatives	negative	NOUN
admet-852	452	53	ea	ea	ADP
admet-852	452	54	:	:	PUNCT
admet-852	452	55	the	the	DET
admet-852	452	56	expected	expect	VERB
admet-852	452	57	accuracy	accuracy	NOUN
admet-852	452	58	based	base	VERB
admet-852	452	59	on	on	ADP
admet-852	452	60	the	the	DET
admet-852	452	61	marginal	marginal	ADJ
admet-852	452	62	totals	total	NOUN
admet-852	452	63	of	of	ADP
admet-852	452	64	the	the	DET
admet-852	452	65	confusion	confusion	NOUN
admet-852	452	66	matrix	matrix	NOUN
admet-852	452	67	ntree	ntree	NOUN
admet-852	452	68	:	:	PUNCT
admet-852	452	69	number	number	NOUN
admet-852	452	70	of	of	ADP
admet-852	452	71	trees	tree	NOUN
admet-852	452	72	in	in	ADP
admet-852	452	73	the	the	DET
admet-852	452	74	random	random	ADJ
admet-852	452	75	forest	forest	NOUN
admet-852	452	76	approach	approach	NOUN
admet-852	452	77	nodesize	nodesize	NOUN
admet-852	452	78	:	:	PUNCT
admet-852	452	79	the	the	DET
admet-852	452	80	minimum	minimum	ADJ
admet-852	452	81	branch	branch	NOUN
admet-852	452	82	node	node	NOUN
admet-852	452	83	size	size	NOUN
admet-852	452	84	in	in	ADP
admet-852	452	85	the	the	DET
admet-852	452	86	random	random	ADJ
admet-852	452	87	forest	forest	NOUN
admet-852	452	88	approach	approach	NOUN
admet-852	452	89	acknowledgements	acknowledgement	NOUN
admet-852	452	90	:	:	PUNCT
admet-852	452	91	all	all	DET
admet-852	452	92	the	the	DET
admet-852	452	93	authors	author	NOUN
admet-852	452	94	acknowledge	acknowledge	VERB
admet-852	452	95	knime	knime	ADJ
admet-852	452	96	and	and	CCONJ
admet-852	452	97	its	its	PRON
admet-852	452	98	many	many	ADJ
admet-852	452	99	contributors	contributor	NOUN
admet-852	452	100	for	for	ADP
admet-852	452	101	making	make	VERB
admet-852	452	102	the	the	DET
admet-852	452	103	knime	knime	ADJ
admet-852	452	104	data	data	PROPN
admet-852	452	105	mining	mining	NOUN
admet-852	452	106	environment	environment	NOUN
admet-852	452	107	available	available	ADJ
admet-852	452	108	free	free	ADJ
admet-852	452	109	of	of	ADP
admet-852	452	110	charge	charge	NOUN
admet-852	452	111	,	,	PUNCT
admet-852	452	112	as	as	ADV
admet-852	452	113	well	well	ADV
admet-852	452	114	as	as	ADP
admet-852	452	115	to	to	PART
admet-852	452	116	alvascience	alvascience	VERB
admet-852	452	117	for	for	ADP
admet-852	452	118	the	the	DET
admet-852	452	119	academic	academic	ADJ
admet-852	452	120	licence	licence	NOUN
admet-852	452	121	of	of	ADP
admet-852	452	122	alvadesc	alvadesc	PROPN
admet-852	452	123	.	.	PUNCT
admet-852	453	1	finally	finally	ADV
admet-852	453	2	,	,	PUNCT
admet-852	453	3	all	all	DET
admet-852	453	4	the	the	DET
admet-852	453	5	authors	author	NOUN
admet-852	453	6	acknowledge	acknowledge	VERB
admet-852	453	7	the	the	DET
admet-852	453	8	referees	referee	NOUN
admet-852	453	9	for	for	ADP
admet-852	453	10	their	their	PRON
admet-852	453	11	valuable	valuable	ADJ
admet-852	453	12	comments	comment	NOUN
admet-852	453	13	.	.	PUNCT
admet-852	454	1	conflict	conflict	NOUN
admet-852	454	2	of	of	ADP
admet-852	454	3	interest	interest	NOUN
admet-852	454	4	:	:	PUNCT
admet-852	454	5	christophe	christophe	PROPN
admet-852	454	6	molina	molina	PROPN
admet-852	454	7	is	be	AUX
admet-852	454	8	ceo	ceo	NOUN
admet-852	454	9	at	at	ADP
admet-852	454	10	pikaïros	pikaïro	NOUN
admet-852	454	11	.	.	PUNCT
admet-852	455	1	admet	admet	PROPN
admet-852	455	2	&	&	CCONJ
admet-852	455	3	dmpk	dmpk	PROPN
admet-852	455	4	8(y	8(y	NUM
admet-852	455	5	)	)	PUNCT
admet-852	455	6	(	(	PUNCT
admet-852	455	7	2020	2020	NUM
admet-852	455	8	)	)	PUNCT
admet-852	455	9	000	000	NUM
admet-852	455	10	in	in	ADP
admet-852	455	11	-	-	PUNCT
admet-852	455	12	silico	silico	NOUN
admet-852	455	13	solubility	solubility	NOUN
admet-852	455	14	prediction	prediction	NOUN
admet-852	455	15	with	with	ADP
admet-852	455	16	random	random	ADJ
admet-852	455	17	forest	forest	NOUN
admet-852	455	18	doi	doi	NOUN
admet-852	455	19	:	:	PUNCT
admet-852	455	20	https://dx.doi.org/10.5599/admet.852	https://dx.doi.org/10.5599/admet.852	NOUN
admet-852	455	21	271	271	NUM
admet-852	455	22	references	reference	NOUN
admet-852	455	23	[	[	X
admet-852	455	24	1	1	NUM
admet-852	455	25	]	]	PUNCT
admet-852	455	26	c.	c.	PROPN
admet-852	455	27	a.	a.	PROPN
admet-852	455	28	lipinski	lipinski	PROPN
admet-852	455	29	,	,	PUNCT
admet-852	455	30	f.	f.	PROPN
admet-852	455	31	lombardo	lombardo	PROPN
admet-852	455	32	,	,	PUNCT
admet-852	455	33	b.	b.	PROPN
admet-852	455	34	w.	w.	PROPN
admet-852	455	35	dominy	dominy	PROPN
admet-852	455	36	,	,	PUNCT
admet-852	456	1	p.	p.	PROPN
admet-852	456	2	j.	j.	PROPN
admet-852	456	3	feeney	feeney	PROPN
admet-852	456	4	.	.	PUNCT
admet-852	457	1	experimental	experimental	ADJ
admet-852	457	2	and	and	CCONJ
admet-852	457	3	computational	computational	ADJ
admet-852	457	4	approaches	approach	NOUN
admet-852	457	5	to	to	PART
admet-852	457	6	estimate	estimate	VERB
admet-852	457	7	solubility	solubility	NOUN
admet-852	457	8	and	and	CCONJ
admet-852	457	9	permeability	permeability	NOUN
admet-852	457	10	in	in	ADP
admet-852	457	11	drug	drug	NOUN
admet-852	457	12	discovery	discovery	NOUN
admet-852	457	13	and	and	CCONJ
admet-852	457	14	development	development	NOUN
admet-852	457	15	settings	setting	NOUN
admet-852	457	16	.	.	PUNCT
admet-852	458	1	adv	adv	PROPN
admet-852	458	2	drug	drug	PROPN
admet-852	458	3	deliv	deliv	PROPN
admet-852	458	4	rev	rev	VERB
admet-852	458	5	.	.	PROPN
admet-852	458	6	23	23	NUM
admet-852	458	7	(	(	PUNCT
admet-852	458	8	1997	1997	NUM
admet-852	458	9	)	)	PUNCT
admet-852	459	1	3–25	3–25	VERB
admet-852	459	2	.	.	PUNCT
admet-852	460	1	[	[	X
admet-852	460	2	2	2	X
admet-852	460	3	]	]	X
admet-852	460	4	o.	o.	PROPN
admet-852	460	5	a.	a.	NOUN
admet-852	460	6	raevsky	raevsky	PROPN
admet-852	460	7	,	,	PUNCT
admet-852	460	8	v.	v.	PROPN
admet-852	460	9	y.	y.	PROPN
admet-852	460	10	grigorev	grigorev	PROPN
admet-852	460	11	,	,	PUNCT
admet-852	460	12	d.	d.	PROPN
admet-852	460	13	e.	e.	PROPN
admet-852	460	14	polianczyk	polianczyk	PROPN
admet-852	460	15	,	,	PUNCT
admet-852	460	16	o.	o.	PROPN
admet-852	460	17	e.	e.	PROPN
admet-852	460	18	raevskaja	raevskaja	PROPN
admet-852	460	19	,	,	PUNCT
admet-852	460	20	j.	j.	PROPN
admet-852	460	21	c.	c.	PROPN
admet-852	460	22	dearden	dearden	PROPN
admet-852	460	23	.	.	PUNCT
admet-852	461	1	aqueous	aqueous	ADJ
admet-852	461	2	drug	drug	NOUN
admet-852	461	3	solubility	solubility	NOUN
admet-852	461	4	:	:	PUNCT
admet-852	461	5	what	what	PRON
admet-852	461	6	do	do	AUX
admet-852	461	7	we	we	PRON
admet-852	461	8	measure	measure	VERB
admet-852	461	9	,	,	PUNCT
admet-852	461	10	calculate	calculate	VERB
admet-852	461	11	and	and	CCONJ
admet-852	461	12	qspr	qspr	NOUN
admet-852	461	13	predict	predict	VERB
admet-852	461	14	?	?	PUNCT
admet-852	462	1	mini	mini	NOUN
admet-852	462	2	-	-	NOUN
admet-852	462	3	reviews	review	NOUN
admet-852	462	4	med	me	VERB
admet-852	462	5	.	.	PUNCT
admet-852	462	6	chem	chem	PROPN
admet-852	462	7	.	.	PUNCT
admet-852	463	1	19	19	NUM
admet-852	463	2	(	(	PUNCT
admet-852	463	3	2019	2019	NUM
admet-852	463	4	)	)	PUNCT
admet-852	464	1	362–372	362–372	NUM
admet-852	464	2	.	.	PUNCT
admet-852	465	1	[	[	X
admet-852	465	2	3	3	X
admet-852	465	3	]	]	X
admet-852	465	4	m.	m.	NOUN
admet-852	465	5	á	á	PROPN
admet-852	465	6	.	.	PUNCT
admet-852	465	7	cabrera	cabrera	NOUN
admet-852	465	8	-	-	PUNCT
admet-852	465	9	pérez	pérez	NOUN
admet-852	465	10	,	,	PUNCT
admet-852	465	11	h.	h.	PROPN
admet-852	465	12	pham	pham	PROPN
admet-852	465	13	-	-	PUNCT
admet-852	465	14	the	the	PROPN
admet-852	465	15	.	.	PUNCT
admet-852	466	1	computational	computational	ADJ
admet-852	466	2	modeling	modeling	NOUN
admet-852	466	3	of	of	ADP
admet-852	466	4	human	human	ADJ
admet-852	466	5	oral	oral	ADJ
admet-852	466	6	bioavailability	bioavailability	NOUN
admet-852	466	7	:	:	PUNCT
admet-852	466	8	what	what	PRON
admet-852	466	9	will	will	AUX
admet-852	466	10	be	be	AUX
admet-852	466	11	next	next	ADJ
admet-852	466	12	?	?	PUNCT
admet-852	467	1	expert	expert	NOUN
admet-852	467	2	opin	opin	NOUN
admet-852	467	3	.	.	PUNCT
admet-852	468	1	drug	drug	NOUN
admet-852	468	2	discov	discov	NOUN
admet-852	468	3	.	.	PUNCT
admet-852	469	1	13	13	NUM
admet-852	469	2	(	(	PUNCT
admet-852	469	3	2018	2018	NUM
admet-852	469	4	)	)	PUNCT
admet-852	470	1	509–521	509–521	NUM
admet-852	470	2	.	.	PUNCT
admet-852	471	1	[	[	X
admet-852	471	2	4	4	X
admet-852	471	3	]	]	X
admet-852	471	4	h.	h.	PROPN
admet-852	471	5	d.	d.	PROPN
admet-852	471	6	williams	williams	PROPN
admet-852	471	7	,	,	PUNCT
admet-852	471	8	n.	n.	PROPN
admet-852	471	9	l.	l.	PROPN
admet-852	471	10	trevaskis	trevaskis	PROPN
admet-852	471	11	,	,	PUNCT
admet-852	471	12	s.	s.	PROPN
admet-852	471	13	a.	a.	PROPN
admet-852	471	14	charman	charman	PROPN
admet-852	471	15	,	,	PUNCT
admet-852	471	16	r.	r.	PROPN
admet-852	471	17	m.	m.	PROPN
admet-852	471	18	shanker	shanker	PROPN
admet-852	471	19	,	,	PUNCT
admet-852	471	20	w.	w.	PROPN
admet-852	471	21	n.	n.	PROPN
admet-852	471	22	charman	charman	PROPN
admet-852	471	23	,	,	PUNCT
admet-852	471	24	c.	c.	PROPN
admet-852	471	25	w.	w.	PROPN
admet-852	471	26	pouton	pouton	PROPN
admet-852	471	27	,	,	PUNCT
admet-852	471	28	c.	c.	PROPN
admet-852	471	29	j.	j.	PROPN
admet-852	471	30	h.	h.	PROPN
admet-852	471	31	porter	porter	PROPN
admet-852	471	32	.	.	PUNCT
admet-852	472	1	strategies	strategy	NOUN
admet-852	472	2	to	to	PART
admet-852	472	3	address	address	VERB
admet-852	472	4	low	low	ADJ
admet-852	472	5	drug	drug	NOUN
admet-852	472	6	solubility	solubility	NOUN
admet-852	472	7	in	in	ADP
admet-852	472	8	discovery	discovery	NOUN
admet-852	472	9	and	and	CCONJ
admet-852	472	10	development	development	NOUN
admet-852	472	11	.	.	PUNCT
admet-852	473	1	pharmacol	pharmacol	PROPN
admet-852	473	2	.	.	PUNCT
admet-852	474	1	rev	rev	PROPN
admet-852	474	2	.	.	PROPN
admet-852	475	1	65	65	NUM
admet-852	475	2	(	(	PUNCT
admet-852	475	3	2013	2013	NUM
admet-852	475	4	)	)	PUNCT
admet-852	476	1	315–499	315–499	NUM
admet-852	476	2	.	.	PUNCT
admet-852	477	1	[	[	X
admet-852	477	2	5	5	X
admet-852	477	3	]	]	PUNCT
admet-852	477	4	j.	j.	PROPN
admet-852	477	5	wan	wan	PROPN
admet-852	477	6	,	,	PUNCT
admet-852	477	7	t.	t.	PROPN
admet-852	477	8	hou	hou	PROPN
admet-852	477	9	.	.	PUNCT
admet-852	478	1	recent	recent	ADJ
admet-852	478	2	advances	advance	NOUN
admet-852	478	3	on	on	ADP
admet-852	478	4	aqueous	aqueous	ADJ
admet-852	478	5	solubility	solubility	NOUN
admet-852	478	6	prediction	prediction	NOUN
admet-852	478	7	.	.	PUNCT
admet-852	479	1	comb	comb	NOUN
admet-852	479	2	.	.	PUNCT
admet-852	480	1	chem	chem	NOUN
admet-852	480	2	.	.	PUNCT
admet-852	481	1	high	high	ADJ
admet-852	481	2	throughput	throughput	NOUN
admet-852	481	3	screen	screen	NOUN
admet-852	481	4	.	.	PUNCT
admet-852	482	1	14	14	NUM
admet-852	482	2	(	(	PUNCT
admet-852	482	3	2011	2011	NUM
admet-852	482	4	)	)	PUNCT
admet-852	483	1	328–338	328–338	NUM
admet-852	483	2	.	.	PUNCT
admet-852	484	1	[	[	X
admet-852	484	2	6	6	NUM
admet-852	484	3	]	]	PUNCT
admet-852	484	4	h.	h.	PROPN
admet-852	484	5	van	van	PROPN
admet-852	484	6	de	de	PROPN
admet-852	484	7	waterbeemd	waterbeemd	PROPN
admet-852	484	8	.	.	PUNCT
admet-852	485	1	improving	improve	VERB
admet-852	485	2	compound	compound	NOUN
admet-852	485	3	quality	quality	NOUN
admet-852	485	4	through	through	ADP
admet-852	485	5	in	in	ADP
admet-852	485	6	vitro	vitro	X
admet-852	485	7	and	and	CCONJ
admet-852	485	8	in	in	ADP
admet-852	485	9	silico	silico	NOUN
admet-852	485	10	physicochemical	physicochemical	ADJ
admet-852	485	11	profiling	profiling	NOUN
admet-852	485	12	.	.	PUNCT
admet-852	486	1	chem	chem	NOUN
admet-852	486	2	.	.	PUNCT
admet-852	487	1	biodivers	biodiver	NOUN
admet-852	487	2	.	.	PUNCT
admet-852	488	1	6	6	NUM
admet-852	488	2	(	(	PUNCT
admet-852	488	3	2009	2009	NUM
admet-852	488	4	)	)	PUNCT
admet-852	488	5	1760–1766	1760–1766	NUM
admet-852	488	6	.	.	PUNCT
admet-852	489	1	[	[	X
admet-852	489	2	7	7	X
admet-852	489	3	]	]	X
admet-852	489	4	j.	j.	PROPN
admet-852	489	5	c.	c.	PROPN
admet-852	489	6	dearden	dearden	PROPN
admet-852	489	7	.	.	PUNCT
admet-852	490	1	in	in	ADP
admet-852	490	2	silico	silico	NOUN
admet-852	490	3	prediction	prediction	NOUN
admet-852	490	4	of	of	ADP
admet-852	490	5	aqueous	aqueous	ADJ
admet-852	490	6	solubility	solubility	NOUN
admet-852	490	7	.	.	PUNCT
admet-852	491	1	expert	expert	NOUN
admet-852	491	2	opin	opin	NOUN
admet-852	491	3	drug	drug	NOUN
admet-852	491	4	discov	discov	NOUN
admet-852	491	5	.	.	PUNCT
admet-852	492	1	1	1	NUM
admet-852	492	2	(	(	PUNCT
admet-852	492	3	2006	2006	NUM
admet-852	492	4	)	)	PUNCT
admet-852	492	5	31–52	31–52	NUM
admet-852	492	6	.	.	PUNCT
admet-852	493	1	[	[	X
admet-852	493	2	8	8	NUM
admet-852	493	3	]	]	PUNCT
admet-852	493	4	f.	f.	NOUN
admet-852	493	5	chevillard	chevillard	PROPN
admet-852	493	6	,	,	PUNCT
admet-852	493	7	d.	d.	PROPN
admet-852	493	8	lagorce	lagorce	PROPN
admet-852	493	9	,	,	PUNCT
admet-852	493	10	c.	c.	PROPN
admet-852	493	11	reyne	reyne	PROPN
admet-852	493	12	,	,	PUNCT
admet-852	493	13	b.	b.	PROPN
admet-852	493	14	o.	o.	PROPN
admet-852	493	15	villoutreix	villoutreix	PROPN
admet-852	493	16	,	,	PUNCT
admet-852	493	17	p.	p.	NOUN
admet-852	493	18	vayer	vayer	NOUN
admet-852	493	19	,	,	PUNCT
admet-852	493	20	m.	m.	PROPN
admet-852	493	21	a.	a.	PROPN
admet-852	493	22	miteva	miteva	PROPN
admet-852	493	23	.	.	PUNCT
admet-852	494	1	in	in	ADP
admet-852	494	2	silico	silico	NOUN
admet-852	494	3	prediction	prediction	NOUN
admet-852	494	4	of	of	ADP
admet-852	494	5	aqueous	aqueous	ADJ
admet-852	494	6	solubility	solubility	NOUN
admet-852	494	7	:	:	PUNCT
admet-852	494	8	a	a	DET
admet-852	494	9	multimodel	multimodel	PROPN
admet-852	494	10	protocol	protocol	NOUN
admet-852	494	11	based	base	VERB
admet-852	494	12	on	on	ADP
admet-852	494	13	chemical	chemical	ADJ
admet-852	494	14	similarity	similarity	NOUN
admet-852	494	15	.	.	PUNCT
admet-852	495	1	mol	mol	PROPN
admet-852	495	2	.	.	PUNCT
admet-852	495	3	pharm	pharm	PROPN
admet-852	495	4	.	.	PUNCT
admet-852	496	1	9	9	NUM
admet-852	496	2	(	(	PUNCT
admet-852	496	3	2012	2012	NUM
admet-852	496	4	)	)	PUNCT
admet-852	496	5	3127	3127	NUM
admet-852	496	6	–	–	PUNCT
admet-852	496	7	3135	3135	NUM
admet-852	496	8	.	.	PUNCT
admet-852	497	1	[	[	X
admet-852	497	2	9	9	NUM
admet-852	497	3	]	]	X
admet-852	497	4	d.	d.	PROPN
admet-852	497	5	s.	s.	PROPN
admet-852	497	6	palmer	palmer	PROPN
admet-852	497	7	,	,	PUNCT
admet-852	497	8	j.	j.	PROPN
admet-852	497	9	b.	b.	PROPN
admet-852	497	10	o.	o.	PROPN
admet-852	497	11	mitchell	mitchell	PROPN
admet-852	497	12	.	.	PUNCT
admet-852	498	1	is	be	AUX
admet-852	498	2	experimental	experimental	ADJ
admet-852	498	3	data	datum	NOUN
admet-852	498	4	quality	quality	NOUN
admet-852	498	5	the	the	DET
admet-852	498	6	limiting	limit	VERB
admet-852	498	7	factor	factor	NOUN
admet-852	498	8	in	in	ADP
admet-852	498	9	predicting	predict	VERB
admet-852	498	10	the	the	DET
admet-852	498	11	aqueous	aqueous	ADJ
admet-852	498	12	solubility	solubility	NOUN
admet-852	498	13	of	of	ADP
admet-852	498	14	druglike	druglike	ADJ
admet-852	498	15	molecules	molecule	NOUN
admet-852	498	16	?	?	PUNCT
admet-852	499	1	mol	mol	PROPN
admet-852	499	2	.	.	PUNCT
admet-852	499	3	pharm	pharm	PROPN
admet-852	499	4	.	.	PUNCT
admet-852	500	1	11	11	NUM
admet-852	500	2	(	(	PUNCT
admet-852	500	3	2014	2014	NUM
admet-852	500	4	)	)	PUNCT
admet-852	500	5	2962–2972	2962–2972	NUM
admet-852	500	6	.	.	PUNCT
admet-852	501	1	[	[	X
admet-852	501	2	10	10	NUM
admet-852	501	3	]	]	PUNCT
admet-852	501	4	a.	a.	NOUN
admet-852	501	5	llinas	llinas	PROPN
admet-852	501	6	,	,	PUNCT
admet-852	501	7	a.	a.	NOUN
admet-852	501	8	avdeef	avdeef	PROPN
admet-852	501	9	.	.	PUNCT
admet-852	502	1	solubility	solubility	NOUN
admet-852	502	2	challenge	challenge	NOUN
admet-852	502	3	revisited	revisit	VERB
admet-852	502	4	after	after	ADP
admet-852	502	5	ten	ten	NUM
admet-852	502	6	years	year	NOUN
admet-852	502	7	,	,	PUNCT
admet-852	502	8	with	with	ADP
admet-852	502	9	multilab	multilab	ADJ
admet-852	502	10	shake	shake	NOUN
admet-852	502	11	-	-	PUNCT
admet-852	502	12	flask	flask	NOUN
admet-852	502	13	data	datum	NOUN
admet-852	502	14	,	,	PUNCT
admet-852	502	15	using	use	VERB
admet-852	502	16	tight	tight	ADJ
admet-852	502	17	(	(	PUNCT
admet-852	502	18	sd	sd	ADP
admet-852	502	19	∼	∼	NOUN
admet-852	502	20	0.17	0.17	NUM
admet-852	502	21	log	log	NOUN
admet-852	502	22	)	)	PUNCT
admet-852	502	23	and	and	CCONJ
admet-852	502	24	loose	loose	ADJ
admet-852	502	25	(	(	PUNCT
admet-852	502	26	sd	sd	ADP
admet-852	502	27	∼	∼	NOUN
admet-852	502	28	0.62	0.62	NUM
admet-852	502	29	log	log	NOUN
admet-852	502	30	)	)	PUNCT
admet-852	502	31	test	test	NOUN
admet-852	502	32	sets	set	NOUN
admet-852	502	33	.	.	PUNCT
admet-852	503	1	j.	j.	PROPN
admet-852	503	2	chem	chem	PROPN
admet-852	503	3	.	.	PUNCT
admet-852	504	1	inf	inf	PROPN
admet-852	504	2	.	.	PROPN
admet-852	504	3	model	model	PROPN
admet-852	504	4	.	.	PUNCT
admet-852	505	1	59	59	NUM
admet-852	505	2	(	(	PUNCT
admet-852	505	3	2019	2019	NUM
admet-852	505	4	)	)	PUNCT
admet-852	505	5	3036	3036	NUM
admet-852	505	6	–	–	PUNCT
admet-852	505	7	3040	3040	NUM
admet-852	505	8	.	.	PUNCT
admet-852	506	1	[	[	X
admet-852	506	2	11	11	NUM
admet-852	506	3	]	]	PUNCT
admet-852	506	4	a.	a.	NOUN
admet-852	506	5	lusci	lusci	PROPN
admet-852	506	6	,	,	PUNCT
admet-852	506	7	g.	g.	PROPN
admet-852	506	8	pollastri	pollastri	PROPN
admet-852	506	9	,	,	PUNCT
admet-852	506	10	p.	p.	PROPN
admet-852	506	11	baldi	baldi	PROPN
admet-852	506	12	.	.	PUNCT
admet-852	507	1	deep	deep	ADJ
admet-852	507	2	architectures	architecture	NOUN
admet-852	507	3	and	and	CCONJ
admet-852	507	4	deep	deep	ADJ
admet-852	507	5	learning	learning	NOUN
admet-852	507	6	in	in	ADP
admet-852	507	7	chemoinformatics	chemoinformatic	NOUN
admet-852	507	8	:	:	PUNCT
admet-852	507	9	the	the	DET
admet-852	507	10	prediction	prediction	NOUN
admet-852	507	11	of	of	ADP
admet-852	507	12	aqueous	aqueous	ADJ
admet-852	507	13	solubility	solubility	NOUN
admet-852	507	14	for	for	ADP
admet-852	507	15	drug	drug	NOUN
admet-852	507	16	-	-	PUNCT
admet-852	507	17	like	like	ADJ
admet-852	507	18	molecules	molecule	NOUN
admet-852	507	19	.	.	PUNCT
admet-852	508	1	j.	j.	PROPN
admet-852	508	2	chem	chem	PROPN
admet-852	508	3	.	.	PUNCT
admet-852	509	1	inf	inf	PROPN
admet-852	509	2	.	.	PROPN
admet-852	509	3	model	model	PROPN
admet-852	509	4	.	.	PUNCT
admet-852	510	1	53	53	NUM
admet-852	510	2	(	(	PUNCT
admet-852	510	3	2013	2013	NUM
admet-852	510	4	)	)	PUNCT
admet-852	510	5	1563–1575	1563–1575	NUM
admet-852	510	6	.	.	PUNCT
admet-852	511	1	[	[	X
admet-852	511	2	12	12	NUM
admet-852	511	3	]	]	X
admet-852	511	4	q.	q.	PROPN
admet-852	511	5	cui	cui	PROPN
admet-852	511	6	,	,	PUNCT
admet-852	511	7	s.	s.	PROPN
admet-852	511	8	lu	lu	PROPN
admet-852	511	9	,	,	PUNCT
admet-852	511	10	b.	b.	PROPN
admet-852	511	11	ni	ni	PROPN
admet-852	511	12	,	,	PUNCT
admet-852	511	13	x.	x.	PROPN
admet-852	511	14	zeng	zeng	PROPN
admet-852	511	15	,	,	PUNCT
admet-852	511	16	y.	y.	PROPN
admet-852	511	17	tan	tan	PROPN
admet-852	511	18	,	,	PUNCT
admet-852	511	19	y.	y.	PROPN
admet-852	511	20	d.	d.	PROPN
admet-852	511	21	chen	chen	PROPN
admet-852	511	22	,	,	PUNCT
admet-852	511	23	h.	h.	PROPN
admet-852	511	24	zhao	zhao	PROPN
admet-852	511	25	.	.	PUNCT
admet-852	512	1	improved	improve	VERB
admet-852	512	2	prediction	prediction	NOUN
admet-852	512	3	of	of	ADP
admet-852	512	4	aqueous	aqueous	ADJ
admet-852	512	5	solubility	solubility	NOUN
admet-852	512	6	of	of	ADP
admet-852	512	7	novel	novel	ADJ
admet-852	512	8	compounds	compound	NOUN
admet-852	512	9	by	by	ADP
admet-852	512	10	going	go	VERB
admet-852	512	11	deeper	deeply	ADV
admet-852	512	12	with	with	ADP
admet-852	512	13	deep	deep	ADJ
admet-852	512	14	learning	learning	NOUN
admet-852	512	15	.	.	PUNCT
admet-852	513	1	front	front	ADJ
admet-852	513	2	.	.	PUNCT
admet-852	514	1	oncol	oncol	ADJ
admet-852	514	2	.	.	PUNCT
admet-852	515	1	10	10	NUM
admet-852	515	2	(	(	PUNCT
admet-852	515	3	2020	2020	NUM
admet-852	515	4	)	)	PUNCT
admet-852	515	5	1–9	1–9	NOUN
admet-852	515	6	.	.	PUNCT
admet-852	516	1	[	[	X
admet-852	516	2	13	13	NUM
admet-852	516	3	]	]	PUNCT
admet-852	516	4	a.	a.	NOUN
admet-852	516	5	korotcov	korotcov	PROPN
admet-852	516	6	,	,	PUNCT
admet-852	516	7	v.	v.	PROPN
admet-852	516	8	tkachenko	tkachenko	PROPN
admet-852	516	9	,	,	PUNCT
admet-852	516	10	d.	d.	PROPN
admet-852	516	11	p.	p.	PROPN
admet-852	516	12	russo	russo	PROPN
admet-852	516	13	s.	s.	PROPN
admet-852	516	14	ekins	ekins	PROPN
admet-852	516	15	.	.	PUNCT
admet-852	517	1	comparison	comparison	NOUN
admet-852	517	2	of	of	ADP
admet-852	517	3	deep	deep	ADJ
admet-852	517	4	learning	learning	NOUN
admet-852	517	5	with	with	ADP
admet-852	517	6	multiple	multiple	ADJ
admet-852	517	7	machine	machine	NOUN
admet-852	517	8	learning	learn	VERB
admet-852	517	9	methods	method	NOUN
admet-852	517	10	and	and	CCONJ
admet-852	517	11	metrics	metric	NOUN
admet-852	517	12	using	use	VERB
admet-852	517	13	diverse	diverse	ADJ
admet-852	517	14	drug	drug	NOUN
admet-852	517	15	discovery	discovery	NOUN
admet-852	517	16	data	datum	NOUN
admet-852	517	17	sets	set	NOUN
admet-852	517	18	.	.	PUNCT
admet-852	518	1	mol	mol	X
admet-852	518	2	.	.	PUNCT
admet-852	518	3	pharm	pharm	PROPN
admet-852	518	4	.	.	PUNCT
admet-852	519	1	14	14	NUM
admet-852	519	2	(	(	PUNCT
admet-852	519	3	2017	2017	NUM
admet-852	519	4	)	)	PUNCT
admet-852	519	5	4462	4462	NUM
admet-852	519	6	–	–	PUNCT
admet-852	519	7	4475	4475	NUM
admet-852	519	8	.	.	PUNCT
admet-852	520	1	[	[	X
admet-852	520	2	14	14	NUM
admet-852	520	3	]	]	PUNCT
admet-852	520	4	k.	k.	PROPN
admet-852	520	5	wu	wu	PROPN
admet-852	520	6	,	,	PUNCT
admet-852	520	7	z.	z.	PROPN
admet-852	520	8	zhao	zhao	PROPN
admet-852	520	9	,	,	PUNCT
admet-852	520	10	r.	r.	PROPN
admet-852	520	11	wang	wang	PROPN
admet-852	520	12	,	,	PUNCT
admet-852	520	13	g.	g.	PROPN
admet-852	520	14	w.	w.	PROPN
admet-852	520	15	wei	wei	PROPN
admet-852	520	16	.	.	PUNCT
admet-852	521	1	topp	topp	PROPN
admet-852	521	2	–	–	PUNCT
admet-852	521	3	s	s	PART
admet-852	521	4	:	:	PUNCT
admet-852	521	5	persistent	persistent	ADJ
admet-852	521	6	homology	homology	NOUN
admet-852	521	7	-	-	PUNCT
admet-852	521	8	based	base	VERB
admet-852	521	9	multi	multi	ADJ
admet-852	521	10	-	-	ADJ
admet-852	521	11	task	task	ADJ
admet-852	521	12	deep	deep	ADJ
admet-852	521	13	neural	neural	ADJ
admet-852	521	14	networks	network	NOUN
admet-852	521	15	for	for	ADP
admet-852	521	16	simultaneous	simultaneous	ADJ
admet-852	521	17	predictions	prediction	NOUN
admet-852	521	18	of	of	ADP
admet-852	521	19	partition	partition	NOUN
admet-852	521	20	coefficient	coefficient	NOUN
admet-852	521	21	and	and	CCONJ
admet-852	521	22	aqueous	aqueous	ADJ
admet-852	521	23	solubility	solubility	NOUN
admet-852	521	24	.	.	PUNCT
admet-852	522	1	j.	j.	PROPN
admet-852	522	2	comput	comput	PROPN
admet-852	522	3	.	.	PUNCT
admet-852	523	1	chem	chem	NOUN
admet-852	523	2	.	.	PUNCT
admet-852	524	1	39	39	NUM
admet-852	524	2	(	(	PUNCT
admet-852	524	3	2018	2018	NUM
admet-852	524	4	)	)	PUNCT
admet-852	524	5	1444–1454	1444–1454	NUM
admet-852	524	6	.	.	PUNCT
admet-852	525	1	[	[	X
admet-852	525	2	15	15	NUM
admet-852	525	3	]	]	X
admet-852	525	4	s.	s.	PROPN
admet-852	525	5	boobier	boobier	PROPN
admet-852	525	6	,	,	PUNCT
admet-852	525	7	a.	a.	NOUN
admet-852	525	8	osbourn	osbourn	PROPN
admet-852	525	9	,	,	PUNCT
admet-852	525	10	j.	j.	PROPN
admet-852	525	11	b.	b.	PROPN
admet-852	525	12	o.	o.	PROPN
admet-852	525	13	mitchell	mitchell	PROPN
admet-852	525	14	.	.	PUNCT
admet-852	526	1	can	can	AUX
admet-852	526	2	human	human	NOUN
admet-852	526	3	experts	expert	NOUN
admet-852	526	4	predict	predict	VERB
admet-852	526	5	solubility	solubility	NOUN
admet-852	526	6	better	well	ADV
admet-852	526	7	than	than	ADP
admet-852	526	8	computers	computer	NOUN
admet-852	526	9	?	?	PUNCT
admet-852	527	1	j.	j.	PROPN
admet-852	527	2	cheminform	cheminform	PROPN
admet-852	527	3	.	.	PUNCT
admet-852	528	1	9	9	NUM
admet-852	528	2	(	(	PUNCT
admet-852	528	3	2017	2017	NUM
admet-852	528	4	)	)	PUNCT
admet-852	528	5	1–14	1–14	PROPN
admet-852	528	6	.	.	PUNCT
admet-852	529	1	[	[	X
admet-852	529	2	16	16	NUM
admet-852	529	3	]	]	X
admet-852	529	4	p.	p.	NOUN
admet-852	529	5	m.	m.	NOUN
admet-852	529	6	mazanetz	mazanetz	PROPN
admet-852	529	7	,	,	PUNCT
admet-852	529	8	j.	j.	PROPN
admet-852	529	9	r.	r.	PROPN
admet-852	529	10	marmon	marmon	PROPN
admet-852	529	11	,	,	PUNCT
admet-852	529	12	b.	b.	PROPN
admet-852	529	13	t.	t.	PROPN
admet-852	529	14	c.	c.	PROPN
admet-852	529	15	reisser	reisser	PROPN
admet-852	529	16	,	,	PUNCT
admet-852	529	17	i.	i.	PROPN
admet-852	529	18	morao	morao	PROPN
admet-852	529	19	.	.	PUNCT
admet-852	530	1	drug	drug	NOUN
admet-852	530	2	discovery	discovery	NOUN
admet-852	530	3	applications	application	NOUN
admet-852	530	4	for	for	ADP
admet-852	530	5	knime	knime	NOUN
admet-852	530	6	:	:	PUNCT
admet-852	530	7	an	an	DET
admet-852	530	8	open	open	ADJ
admet-852	530	9	source	source	NOUN
admet-852	530	10	data	data	NOUN
admet-852	530	11	mining	mining	NOUN
admet-852	530	12	platform	platform	NOUN
admet-852	530	13	.	.	PUNCT
admet-852	531	1	curr	curr	PROPN
admet-852	531	2	.	.	PUNCT
admet-852	531	3	top	top	PROPN
admet-852	531	4	.	.	PUNCT
admet-852	532	1	med	med	PROPN
admet-852	532	2	.	.	PROPN
admet-852	532	3	chem	chem	PROPN
admet-852	532	4	.	.	PUNCT
admet-852	533	1	12	12	NUM
admet-852	533	2	(	(	PUNCT
admet-852	533	3	2012	2012	NUM
admet-852	533	4	)	)	PUNCT
admet-852	533	5	1965–1979	1965–1979	NUM
admet-852	533	6	.	.	PUNCT
admet-852	534	1	[	[	X
admet-852	534	2	17	17	NUM
admet-852	534	3	]	]	PUNCT
admet-852	534	4	m.	m.	NOUN
admet-852	534	5	a.	a.	PROPN
admet-852	534	6	trapotsi	trapotsi	PROPN
admet-852	534	7	.	.	PUNCT
admet-852	535	1	development	development	NOUN
admet-852	535	2	and	and	CCONJ
admet-852	535	3	evaluation	evaluation	NOUN
admet-852	535	4	of	of	ADP
admet-852	535	5	adme	adme	NOUN
admet-852	535	6	models	model	NOUN
admet-852	535	7	using	use	VERB
admet-852	535	8	proprietary	proprietary	ADJ
admet-852	535	9	and	and	CCONJ
admet-852	535	10	opensource	opensource	NOUN
admet-852	535	11	data	datum	NOUN
admet-852	535	12	.	.	PUNCT
admet-852	536	1	university	university	NOUN
admet-852	536	2	of	of	ADP
admet-852	536	3	hertfordshire	hertfordshire	PROPN
admet-852	536	4	,	,	PUNCT
admet-852	536	5	2017	2017	NUM
admet-852	536	6	.	.	PUNCT
admet-852	537	1	[	[	X
admet-852	537	2	18	18	NUM
admet-852	537	3	]	]	X
admet-852	537	4	g.	g.	PROPN
admet-852	537	5	falcón	falcón	PROPN
admet-852	537	6	-	-	PUNCT
admet-852	537	7	cano	cano	PROPN
admet-852	537	8	,	,	PUNCT
admet-852	537	9	c.	c.	PROPN
admet-852	537	10	molina	molina	PROPN
admet-852	537	11	,	,	PUNCT
admet-852	537	12	m.	m.	NOUN
admet-852	537	13	á	á	PROPN
admet-852	537	14	.	.	PUNCT
admet-852	537	15	cabrera	cabrera	NOUN
admet-852	537	16	-	-	PUNCT
admet-852	537	17	pérez	pérez	NOUN
admet-852	537	18	.	.	PUNCT
admet-852	538	1	adme	adme	NOUN
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admet-852	538	3	with	with	ADP
admet-852	538	4	knime	knime	ADJ
admet-852	538	5	:	:	PUNCT
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admet-852	538	7	and	and	CCONJ
admet-852	538	8	validation	validation	NOUN
admet-852	538	9	of	of	ADP
admet-852	538	10	a	a	DET
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admet-852	538	13	workflow	workflow	NOUN
admet-852	538	14	for	for	ADP
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admet-852	538	16	prediction	prediction	NOUN
admet-852	538	17	of	of	ADP
admet-852	538	18	human	human	ADJ
admet-852	538	19	oral	oral	ADJ
admet-852	538	20	bioavailability	bioavailability	NOUN
admet-852	538	21	.	.	PUNCT
admet-852	539	1	j.	j.	PROPN
admet-852	539	2	chem	chem	PROPN
admet-852	539	3	.	.	PUNCT
admet-852	540	1	inf	inf	PROPN
admet-852	540	2	.	.	PROPN
admet-852	540	3	model	model	PROPN
admet-852	540	4	.	.	PUNCT
admet-852	541	1	60	60	NUM
admet-852	541	2	(	(	PUNCT
admet-852	541	3	2020	2020	NUM
admet-852	541	4	)	)	PUNCT
admet-852	541	5	2660–2667	2660–2667	NOUN
admet-852	541	6	.	.	PUNCT
admet-852	542	1	[	[	X
admet-852	542	2	19	19	NUM
admet-852	542	3	]	]	X
admet-852	542	4	“	"	PUNCT
admet-852	542	5	knime	knime	ADJ
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admet-852	542	9	.	.	PUNCT
admet-852	542	10	”	"	PUNCT
admet-852	543	1	[	[	X
admet-852	543	2	online	online	X
admet-852	543	3	]	]	X
admet-852	543	4	.	.	PUNCT
admet-852	544	1	available	available	ADJ
admet-852	544	2	:	:	PUNCT
admet-852	545	1	https://www.knime.com/download-previousversions	https://www.knime.com/download-previousversion	NOUN
admet-852	545	2	.	.	PUNCT
admet-852	546	1	[	[	X
admet-852	546	2	accessed	access	VERB
admet-852	546	3	:	:	PUNCT
admet-852	546	4	19	19	NUM
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admet-852	546	7	]	]	PUNCT
admet-852	546	8	.	.	PUNCT
admet-852	547	1	[	[	X
admet-852	547	2	20	20	NUM
admet-852	547	3	]	]	PUNCT
admet-852	547	4	“	"	PUNCT
admet-852	547	5	knime	knime	ADJ
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admet-852	547	8	update	update	NOUN
admet-852	547	9	.	.	PUNCT
admet-852	547	10	”	"	PUNCT
admet-852	548	1	[	[	X
admet-852	548	2	online	online	X
admet-852	548	3	]	]	X
admet-852	548	4	.	.	PUNCT
admet-852	549	1	available	available	ADJ
admet-852	549	2	:	:	PUNCT
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admet-852	549	4	.	.	PUNCT
admet-852	550	1	[	[	X
admet-852	550	2	accessed	access	VERB
admet-852	550	3	:	:	PUNCT
admet-852	550	4	19	19	NUM
admet-852	550	5	jun	jun	PROPN
admet-852	550	6	2020	2020	NUM
admet-852	550	7	]	]	PUNCT
admet-852	550	8	.	.	PUNCT
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admet-852	552	3	cabrera	cabrera	PROPN
admet-852	552	4	-	-	PUNCT
admet-852	552	5	pérez	pérez	NOUN
admet-852	552	6	et	et	PROPN
admet-852	552	7	al	al	PROPN
admet-852	552	8	.	.	PROPN
admet-852	552	9	admet	admet	PROPN
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admet-852	552	11	dmpk	dmpk	PROPN
admet-852	552	12	8(3	8(3	NUM
admet-852	552	13	)	)	PUNCT
admet-852	552	14	(	(	PUNCT
admet-852	552	15	2020	2020	NUM
admet-852	552	16	)	)	PUNCT
admet-852	552	17	251	251	NUM
admet-852	552	18	-	-	SYM
admet-852	552	19	273	273	NUM
admet-852	552	20	272	272	NUM
admet-852	552	21	[	[	X
admet-852	552	22	21	21	NUM
admet-852	552	23	]	]	PUNCT
admet-852	552	24	“	"	PUNCT
admet-852	552	25	rdkit	rdkit	ADJ
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admet-852	552	28	.	.	PUNCT
admet-852	552	29	”	"	PUNCT
admet-852	553	1	[	[	X
admet-852	553	2	online	online	X
admet-852	553	3	]	]	X
admet-852	553	4	.	.	PUNCT
admet-852	554	1	available	available	ADJ
admet-852	554	2	:	:	PUNCT
admet-852	555	1	http://update.knime.com/communitycontributions/trusted/4.0	http://update.knime.com/communitycontributions/trusted/4.0	VERB
admet-852	555	2	.	.	PUNCT
admet-852	556	1	[	[	X
admet-852	556	2	accessed	access	VERB
admet-852	556	3	:	:	PUNCT
admet-852	556	4	19	19	NUM
admet-852	556	5	jun	jun	PROPN
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admet-852	556	7	]	]	PUNCT
admet-852	556	8	.	.	PUNCT
admet-852	557	1	[	[	X
admet-852	557	2	22	22	NUM
admet-852	557	3	]	]	PUNCT
admet-852	557	4	“	"	PUNCT
admet-852	557	5	indigo	indigo	NOUN
admet-852	557	6	knime	knime	NOUN
admet-852	557	7	integration	integration	NOUN
admet-852	557	8	.	.	PUNCT
admet-852	557	9	”	"	PUNCT
admet-852	558	1	[	[	X
admet-852	558	2	online	online	X
admet-852	558	3	]	]	X
admet-852	558	4	.	.	PUNCT
admet-852	559	1	available	available	ADJ
admet-852	559	2	:	:	PUNCT
admet-852	559	3	http://update.knime.com/communitycontributions/4.0	http://update.knime.com/communitycontributions/4.0	X
admet-852	559	4	.	.	PUNCT
admet-852	560	1	[	[	X
admet-852	560	2	accessed	access	VERB
admet-852	560	3	:	:	PUNCT
admet-852	560	4	19	19	NUM
admet-852	560	5	jun	jun	PROPN
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admet-852	560	7	]	]	PUNCT
admet-852	560	8	.	.	PUNCT
admet-852	561	1	[	[	X
admet-852	561	2	23	23	NUM
admet-852	561	3	]	]	PUNCT
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admet-852	561	5	srl	srl	PROPN
admet-852	561	6	,	,	PUNCT
admet-852	561	7	“	"	PUNCT
admet-852	561	8	alvadesc	alvadesc	PRON
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admet-852	561	10	1.0.16	1.0.16	NUM
admet-852	561	11	(	(	PUNCT
admet-852	561	12	software	software	NOUN
admet-852	561	13	for	for	ADP
admet-852	561	14	molecular	molecular	ADJ
admet-852	561	15	descriptors	descriptor	NOUN
admet-852	561	16	calculation	calculation	NOUN
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admet-852	561	18	.	.	PUNCT
admet-852	561	19	”	"	PUNCT
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admet-852	562	2	.	.	PUNCT
admet-852	563	1	[	[	X
admet-852	563	2	24	24	NUM
admet-852	563	3	]	]	PUNCT
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admet-852	563	5	c.	c.	PROPN
admet-852	563	6	sorkun	sorkun	PROPN
admet-852	563	7	,	,	PUNCT
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admet-852	563	9	khetan	khetan	PROPN
admet-852	563	10	,	,	PUNCT
admet-852	563	11	s.	s.	PROPN
admet-852	563	12	er	er	INTJ
admet-852	563	13	.	.	PUNCT
admet-852	563	14	aqsoldb	aqsoldb	PROPN
admet-852	563	15	,	,	PUNCT
admet-852	563	16	a	a	DET
admet-852	563	17	curated	curate	VERB
admet-852	563	18	reference	reference	NOUN
admet-852	563	19	set	set	VERB
admet-852	563	20	of	of	ADP
admet-852	563	21	aqueous	aqueous	ADJ
admet-852	563	22	solubility	solubility	NOUN
admet-852	563	23	and	and	CCONJ
admet-852	563	24	2d	2d	NOUN
admet-852	563	25	descriptors	descriptor	NOUN
admet-852	563	26	for	for	ADP
admet-852	563	27	a	a	DET
admet-852	563	28	diverse	diverse	ADJ
admet-852	563	29	set	set	NOUN
admet-852	563	30	of	of	ADP
admet-852	563	31	compounds	compound	NOUN
admet-852	563	32	.	.	PUNCT
admet-852	564	1	sci	sci	PROPN
admet-852	564	2	.	.	PROPN
admet-852	564	3	data	data	PROPN
admet-852	564	4	.	.	PUNCT
admet-852	565	1	6	6	NUM
admet-852	565	2	(	(	PUNCT
admet-852	565	3	2019	2019	NUM
admet-852	565	4	)	)	PUNCT
admet-852	566	1	1–8	1–8	X
admet-852	566	2	.	.	PUNCT
admet-852	567	1	[	[	X
admet-852	567	2	25	25	NUM
admet-852	567	3	]	]	X
admet-852	567	4	d.	d.	PROPN
admet-852	567	5	fourches	fourches	PROPN
admet-852	567	6	,	,	PUNCT
admet-852	567	7	e.	e.	PROPN
admet-852	567	8	muratov	muratov	PROPN
admet-852	567	9	,	,	PUNCT
admet-852	567	10	a.	a.	NOUN
admet-852	567	11	tropsha	tropsha	PROPN
admet-852	567	12	,	,	PUNCT
admet-852	567	13	c.	c.	PROPN
admet-852	567	14	hill	hill	PROPN
admet-852	567	15	.	.	PUNCT
admet-852	568	1	trust	trust	PROPN
admet-852	568	2	,	,	PUNCT
admet-852	568	3	but	but	CCONJ
admet-852	568	4	verify	verify	VERB
admet-852	568	5	ii	ii	NOUN
admet-852	568	6	:	:	PUNCT
admet-852	568	7	a	a	DET
admet-852	568	8	practical	practical	ADJ
admet-852	568	9	guide	guide	NOUN
admet-852	568	10	to	to	ADP
admet-852	568	11	chemogenomics	chemogenomic	NOUN
admet-852	568	12	data	datum	NOUN
admet-852	568	13	curation	curation	NOUN
admet-852	568	14	.	.	PUNCT
admet-852	569	1	j.	j.	PROPN
admet-852	569	2	chem	chem	PROPN
admet-852	569	3	.	.	PUNCT
admet-852	570	1	inf	inf	PROPN
admet-852	570	2	.	.	PROPN
admet-852	570	3	model	model	PROPN
admet-852	570	4	.	.	PUNCT
admet-852	571	1	56	56	NUM
admet-852	571	2	(	(	PUNCT
admet-852	571	3	2016	2016	NUM
admet-852	571	4	)	)	PUNCT
admet-852	571	5	1243–1252	1243–1252	NUM
admet-852	571	6	.	.	PUNCT
admet-852	572	1	[	[	X
admet-852	572	2	26	26	NUM
admet-852	572	3	]	]	PUNCT
admet-852	572	4	s.	s.	PROPN
admet-852	572	5	r.	r.	PROPN
admet-852	572	6	heller	heller	PROPN
admet-852	572	7	,	,	PUNCT
admet-852	572	8	a.	a.	PROPN
admet-852	572	9	mcnaught	mcnaught	PROPN
admet-852	572	10	,	,	PUNCT
admet-852	572	11	i.	i.	PROPN
admet-852	572	12	pletnev	pletnev	PROPN
admet-852	572	13	,	,	PUNCT
admet-852	572	14	s.	s.	PROPN
admet-852	572	15	stein	stein	PROPN
admet-852	572	16	,	,	PUNCT
admet-852	572	17	d.	d.	PROPN
admet-852	572	18	tchekhovskoi	tchekhovskoi	PROPN
admet-852	572	19	.	.	PUNCT
admet-852	573	1	inchi	inchi	PROPN
admet-852	573	2	,	,	PUNCT
admet-852	573	3	the	the	DET
admet-852	573	4	iupac	iupac	PROPN
admet-852	573	5	international	international	ADJ
admet-852	573	6	chemical	chemical	PROPN
admet-852	573	7	identifier	identifier	NOUN
admet-852	573	8	.	.	PUNCT
admet-852	574	1	j.	j.	PROPN
admet-852	574	2	cheminform	cheminform	PROPN
admet-852	574	3	.	.	PUNCT
admet-852	575	1	7	7	NUM
admet-852	575	2	(	(	PUNCT
admet-852	575	3	2015	2015	NUM
admet-852	575	4	)	)	PUNCT
admet-852	575	5	23	23	NUM
admet-852	575	6	.	.	PUNCT
admet-852	576	1	[	[	X
admet-852	576	2	27	27	NUM
admet-852	576	3	]	]	X
admet-852	576	4	g.	g.	PROPN
admet-852	576	5	landrum	landrum	PROPN
admet-852	576	6	,	,	PUNCT
admet-852	576	7	“	"	PUNCT
admet-852	576	8	rdkit	rdkit	ADJ
admet-852	576	9	:	:	PUNCT
admet-852	576	10	open	open	ADJ
admet-852	576	11	-	-	PUNCT
admet-852	576	12	source	source	NOUN
admet-852	576	13	cheminformatics	cheminformatic	NOUN
admet-852	576	14	software	software	NOUN
admet-852	576	15	.	.	PUNCT
admet-852	576	16	”	"	PUNCT
admet-852	577	1	[	[	X
admet-852	577	2	28	28	NUM
admet-852	577	3	]	]	X
admet-852	577	4	c.	c.	PROPN
admet-852	577	5	a.	a.	PROPN
admet-852	577	6	s.	s.	PROPN
admet-852	577	7	bergström	bergström	PROPN
admet-852	577	8	,	,	PUNCT
admet-852	577	9	c.	c.	PROPN
admet-852	577	10	m.	m.	PROPN
admet-852	577	11	wassvik	wassvik	PROPN
admet-852	577	12	,	,	PUNCT
admet-852	577	13	u.	u.	PROPN
admet-852	577	14	norinder	norinder	PROPN
admet-852	577	15	,	,	PUNCT
admet-852	577	16	k.	k.	PROPN
admet-852	577	17	luthman	luthman	PROPN
admet-852	577	18	,	,	PUNCT
admet-852	577	19	p.	p.	PROPN
admet-852	577	20	artursson	artursson	PROPN
admet-852	577	21	.	.	PUNCT
admet-852	578	1	global	global	ADJ
admet-852	578	2	and	and	CCONJ
admet-852	578	3	local	local	ADJ
admet-852	578	4	computational	computational	ADJ
admet-852	578	5	models	model	NOUN
admet-852	578	6	for	for	ADP
admet-852	578	7	aqueous	aqueous	ADJ
admet-852	578	8	solubility	solubility	NOUN
admet-852	578	9	prediction	prediction	NOUN
admet-852	578	10	of	of	ADP
admet-852	578	11	drug	drug	NOUN
admet-852	578	12	-	-	PUNCT
admet-852	578	13	like	like	ADJ
admet-852	578	14	molecules	molecule	NOUN
admet-852	578	15	.	.	PUNCT
admet-852	579	1	j	j	PROPN
admet-852	579	2	chem	chem	PROPN
admet-852	579	3	inf	inf	PROPN
admet-852	579	4	comput	comput	PROPN
admet-852	579	5	sci	sci	PROPN
admet-852	579	6	.	.	PROPN
admet-852	579	7	44	44	NUM
admet-852	579	8	(	(	PUNCT
admet-852	579	9	2004	2004	NUM
admet-852	579	10	)	)	PUNCT
admet-852	579	11	1477–1488	1477–1488	NUM
admet-852	579	12	.	.	PUNCT
admet-852	580	1	[	[	X
admet-852	580	2	29	29	NUM
admet-852	580	3	]	]	PUNCT
admet-852	580	4	a.	a.	NOUN
admet-852	580	5	avdeef	avdeef	PROPN
admet-852	580	6	.	.	PUNCT
admet-852	581	1	prediction	prediction	NOUN
admet-852	581	2	of	of	ADP
admet-852	581	3	aqueous	aqueous	ADJ
admet-852	581	4	intrinsic	intrinsic	ADJ
admet-852	581	5	solubility	solubility	NOUN
admet-852	581	6	of	of	ADP
admet-852	581	7	druglike	druglike	ADJ
admet-852	581	8	molecules	molecule	NOUN
admet-852	581	9	using	use	VERB
admet-852	581	10	random	random	ADJ
admet-852	581	11	forest	forest	NOUN
admet-852	581	12	regression	regression	NOUN
admet-852	581	13	trained	train	VERB
admet-852	581	14	with	with	ADP
admet-852	581	15	wiki	wiki	NOUN
admet-852	581	16	-	-	PUNCT
admet-852	581	17	ps0	ps0	ADJ
admet-852	581	18	database	database	NOUN
admet-852	581	19	.	.	PUNCT
admet-852	582	1	admet	admet	PROPN
admet-852	582	2	dmpk	dmpk	PROPN
admet-852	582	3	,	,	PUNCT
admet-852	582	4	8	8	NUM
admet-852	582	5	(	(	PUNCT
admet-852	582	6	2020	2020	NUM
admet-852	582	7	)	)	PUNCT
admet-852	582	8	29–77	29–77	NUM
admet-852	582	9	.	.	PUNCT
admet-852	583	1	[	[	X
admet-852	583	2	30	30	NUM
admet-852	583	3	]	]	X
admet-852	583	4	c.	c.	PROPN
admet-852	583	5	r.	r.	PROPN
admet-852	583	6	wilson	wilson	PROPN
admet-852	583	7	,	,	PUNCT
admet-852	583	8	r.	r.	PROPN
admet-852	583	9	k.	k.	PROPN
admet-852	583	10	gessner	gessner	PROPN
admet-852	583	11	,	,	PUNCT
admet-852	583	12	a.	a.	PROPN
admet-852	583	13	moosa	moosa	PROPN
admet-852	583	14	,	,	PUNCT
admet-852	583	15	r.	r.	PROPN
admet-852	583	16	seldon	seldon	PROPN
admet-852	583	17	,	,	PUNCT
admet-852	583	18	d.	d.	PROPN
admet-852	583	19	f.	f.	PROPN
admet-852	583	20	warner	warner	PROPN
admet-852	583	21	,	,	PUNCT
admet-852	583	22	v.	v.	PROPN
admet-852	583	23	mizrahi	mizrahi	PROPN
admet-852	583	24	,	,	PUNCT
admet-852	583	25	c.	c.	PROPN
admet-852	583	26	soares	soares	PROPN
admet-852	583	27	de	de	PROPN
admet-852	583	28	melo	melo	PROPN
admet-852	583	29	,	,	PUNCT
admet-852	583	30	s.	s.	PROPN
admet-852	583	31	b.	b.	PROPN
admet-852	583	32	simelane	simelane	PROPN
admet-852	583	33	,	,	PUNCT
admet-852	583	34	a.	a.	PROPN
admet-852	583	35	nchinda	nchinda	PROPN
admet-852	583	36	,	,	PUNCT
admet-852	583	37	e.	e.	PROPN
admet-852	583	38	abay	abay	PROPN
admet-852	583	39	,	,	PUNCT
admet-852	583	40	d.	d.	PROPN
admet-852	583	41	taylor	taylor	PROPN
admet-852	583	42	,	,	PUNCT
admet-852	583	43	m	m	NOUN
admet-852	583	44	njoroge	njoroge	NOUN
admet-852	583	45	,	,	PUNCT
admet-852	583	46	c.	c.	PROPN
admet-852	583	47	brunschwig	brunschwig	PROPN
admet-852	583	48	,	,	PUNCT
admet-852	583	49	n.	n.	PROPN
admet-852	583	50	lawrence	lawrence	PROPN
admet-852	583	51	,	,	PUNCT
admet-852	583	52	h.	h.	PROPN
admet-852	583	53	i.	i.	PROPN
admet-852	583	54	m.	m.	PROPN
admet-852	583	55	boshoff	boshoff	PROPN
admet-852	583	56	,	,	PUNCT
admet-852	583	57	c.	c.	PROPN
admet-852	583	58	e.	e.	PROPN
admet-852	583	59	barry	barry	PROPN
admet-852	583	60	iii	iii	PROPN
admet-852	583	61	,	,	PUNCT
admet-852	583	62	f.	f.	PROPN
admet-852	583	63	a.	a.	PROPN
admet-852	583	64	sirgel	sirgel	PROPN
admet-852	583	65	,	,	PUNCT
admet-852	583	66	p.	p.	PROPN
admet-852	583	67	helden	helden	PROPN
admet-852	583	68	,	,	PUNCT
admet-852	583	69	c.	c.	PROPN
admet-852	583	70	j.	j.	PROPN
admet-852	583	71	harris	harris	PROPN
admet-852	583	72	,	,	PUNCT
admet-852	583	73	r.	r.	PROPN
admet-852	583	74	gordon	gordon	PROPN
admet-852	583	75	,	,	PUNCT
admet-852	583	76	s.	s.	PROPN
admet-852	583	77	ghidelli	ghidelli	PROPN
admet-852	583	78	-	-	PUNCT
admet-852	583	79	disse	disse	PROPN
admet-852	583	80	,	,	PUNCT
admet-852	583	81	h.	h.	PROPN
admet-852	583	82	pflaumer	pflaumer	PROPN
admet-852	583	83	,	,	PUNCT
admet-852	583	84	m.	m.	NOUN
admet-852	583	85	boesche	boesche	PROPN
admet-852	583	86	,	,	PUNCT
admet-852	583	87	g.	g.	PROPN
admet-852	583	88	drewes	drewes	PROPN
admet-852	583	89	,	,	PUNCT
admet-852	583	90	o.	o.	PROPN
admet-852	583	91	sanz	sanz	PROPN
admet-852	583	92	,	,	PUNCT
admet-852	583	93	g.	g.	PROPN
admet-852	583	94	santos	santos	PROPN
admet-852	583	95	,	,	PUNCT
admet-852	583	96	m.	m.	NOUN
admet-852	583	97	j.	j.	PROPN
admet-852	583	98	rebollo	rebollo	PROPN
admet-852	583	99	-	-	PUNCT
admet-852	583	100	lopez	lopez	NOUN
admet-852	583	101	,	,	PUNCT
admet-852	583	102	b.	b.	PROPN
admet-852	583	103	urones	urones	PROPN
admet-852	583	104	,	,	PUNCT
admet-852	583	105	c.	c.	PROPN
admet-852	583	106	selenski	selenski	PROPN
admet-852	583	107	,	,	PUNCT
admet-852	583	108	m.	m.	PROPN
admet-852	583	109	j	j	PROPN
admet-852	583	110	:	:	PUNCT
admet-852	583	111	lafuente	lafuente	PROPN
admet-852	583	112	-	-	PUNCT
admet-852	583	113	monasterio	monasterio	PROPN
admet-852	583	114	,	,	PUNCT
admet-852	583	115	m.	m.	NOUN
admet-852	583	116	axtman	axtman	PROPN
admet-852	583	117	,	,	PUNCT
admet-852	583	118	j.	j.	PROPN
admet-852	583	119	lelievre	lelievre	PROPN
admet-852	583	120	,	,	PUNCT
admet-852	583	121	l.	l.	PROPN
admet-852	583	122	ballell	ballell	PROPN
admet-852	583	123	,	,	PUNCT
admet-852	583	124	r.	r.	PROPN
admet-852	583	125	mueller	mueller	PROPN
admet-852	583	126	,	,	PUNCT
admet-852	583	127	l.	l.	PROPN
admet-852	583	128	j.	j.	PROPN
admet-852	583	129	street	street	PROPN
admet-852	583	130	,	,	PUNCT
admet-852	583	131	s.	s.	PROPN
admet-852	583	132	r.	r.	PROPN
admet-852	583	133	ghorpade	ghorpade	PROPN
admet-852	583	134	,	,	PUNCT
admet-852	583	135	k.	k.	PROPN
admet-852	583	136	chibale	chibale	PROPN
admet-852	583	137	.	.	PUNCT
admet-852	584	1	novel	novel	ADJ
admet-852	584	2	antitubercular	antitubercular	ADJ
admet-852	584	3	6	6	NUM
admet-852	584	4	-	-	PUNCT
admet-852	584	5	dialkylaminopyrimidine	dialkylaminopyrimidine	NOUN
admet-852	584	6	carboxamides	carboxamide	VERB
admet-852	584	7	from	from	ADP
admet-852	584	8	phenotypic	phenotypic	ADJ
admet-852	584	9	whole	whole	ADJ
admet-852	584	10	-	-	PUNCT
admet-852	584	11	cell	cell	NOUN
admet-852	584	12	high	high	ADJ
admet-852	584	13	throughput	throughput	NOUN
admet-852	584	14	screening	screening	NOUN
admet-852	584	15	of	of	ADP
admet-852	584	16	a	a	DET
admet-852	584	17	softfocus	softfocus	NOUN
admet-852	584	18	library	library	NOUN
admet-852	584	19	:	:	PUNCT
admet-852	584	20	structure	structure	NOUN
admet-852	584	21	-	-	PUNCT
admet-852	584	22	activity	activity	NOUN
admet-852	584	23	relationship	relationship	NOUN
admet-852	584	24	and	and	CCONJ
admet-852	584	25	target	target	NOUN
admet-852	584	26	identification	identification	NOUN
admet-852	584	27	studies	study	NOUN
admet-852	584	28	.	.	PUNCT
admet-852	585	1	j.	j.	PROPN
admet-852	585	2	med	med	PROPN
admet-852	585	3	.	.	PROPN
admet-852	585	4	chem	chem	PROPN
admet-852	585	5	.	.	PUNCT
admet-852	586	1	60	60	NUM
admet-852	586	2	(	(	PUNCT
admet-852	586	3	2017	2017	NUM
admet-852	586	4	)	)	PUNCT
admet-852	586	5	10118–10134	10118–10134	NUM
admet-852	586	6	.	.	PUNCT
admet-852	587	1	[	[	X
admet-852	587	2	31	31	NUM
admet-852	587	3	]	]	PUNCT
admet-852	587	4	a.	a.	NOUN
admet-852	587	5	theppawong	theppawong	NOUN
admet-852	587	6	,	,	PUNCT
admet-852	587	7	t.	t.	PROPN
admet-852	587	8	v.	v.	PROPN
admet-852	587	9	de	de	PROPN
admet-852	587	10	walle	walle	PROPN
admet-852	587	11	,	,	PUNCT
admet-852	587	12	c.	c.	PROPN
admet-852	587	13	grootaert	grootaert	PROPN
admet-852	587	14	,	,	PUNCT
admet-852	587	15	m.	m.	NOUN
admet-852	587	16	bultinck	bultinck	NOUN
admet-852	587	17	,	,	PUNCT
admet-852	587	18	t.	t.	PROPN
admet-852	587	19	desmet	desmet	PROPN
admet-852	587	20	,	,	PUNCT
admet-852	587	21	j.	j.	PROPN
admet-852	587	22	v.	v.	PROPN
admet-852	587	23	camp	camp	PROPN
admet-852	587	24	,	,	PUNCT
admet-852	587	25	m.	m.	NOUN
admet-852	587	26	d´hooghe	d´hooghe	NOUN
admet-852	587	27	.	.	PUNCT
admet-852	588	1	synthesis	synthesis	NOUN
admet-852	588	2	of	of	ADP
admet-852	588	3	novel	novel	ADJ
admet-852	588	4	aza	aza	NOUN
admet-852	588	5	-	-	PUNCT
admet-852	588	6	aromatic	aromatic	ADJ
admet-852	588	7	curcuminoids	curcuminoid	NOUN
admet-852	588	8	with	with	ADP
admet-852	588	9	improved	improved	ADJ
admet-852	588	10	biological	biological	ADJ
admet-852	588	11	activities	activity	NOUN
admet-852	588	12	towards	towards	ADP
admet-852	588	13	various	various	ADJ
admet-852	588	14	cancer	cancer	NOUN
admet-852	588	15	cell	cell	NOUN
admet-852	588	16	lines	line	NOUN
admet-852	588	17	.	.	PUNCT
admet-852	589	1	chemistryopen	chemistryopen	VERB
admet-852	589	2	.	.	PUNCT
admet-852	590	1	7	7	NUM
admet-852	590	2	(	(	PUNCT
admet-852	590	3	2018	2018	NUM
admet-852	590	4	)	)	PUNCT
admet-852	591	1	381–392	381–392	NUM
admet-852	591	2	.	.	PUNCT
admet-852	592	1	[	[	X
admet-852	592	2	32	32	NUM
admet-852	592	3	]	]	PUNCT
admet-852	592	4	t.	t.	PROPN
admet-852	592	5	cheng	cheng	PROPN
admet-852	592	6	,	,	PUNCT
admet-852	592	7	q.	q.	PROPN
admet-852	592	8	li	li	PROPN
admet-852	592	9	,	,	PUNCT
admet-852	592	10	y.	y.	PROPN
admet-852	592	11	wang	wang	PROPN
admet-852	592	12	,	,	PUNCT
admet-852	592	13	s.	s.	PROPN
admet-852	592	14	h.	h.	PROPN
admet-852	592	15	bryant	bryant	PROPN
admet-852	592	16	.	.	PUNCT
admet-852	593	1	binary	binary	ADJ
admet-852	593	2	classification	classification	NOUN
admet-852	593	3	of	of	ADP
admet-852	593	4	aqueous	aqueous	ADJ
admet-852	593	5	solubility	solubility	NOUN
admet-852	593	6	using	use	VERB
admet-852	593	7	support	support	NOUN
admet-852	593	8	vector	vector	NOUN
admet-852	593	9	machines	machine	NOUN
admet-852	593	10	with	with	ADP
admet-852	593	11	reduction	reduction	NOUN
admet-852	593	12	and	and	CCONJ
admet-852	593	13	recombination	recombination	NOUN
admet-852	593	14	feature	feature	NOUN
admet-852	593	15	selection	selection	NOUN
admet-852	593	16	.	.	PUNCT
admet-852	594	1	j	j	PROPN
admet-852	594	2	chem	chem	PROPN
admet-852	594	3	inf	inf	PROPN
admet-852	594	4	model	model	NOUN
admet-852	594	5	.	.	PUNCT
admet-852	595	1	51	51	NUM
admet-852	595	2	(	(	PUNCT
admet-852	595	3	2011	2011	NUM
admet-852	595	4	)	)	PUNCT
admet-852	596	1	229–236	229–236	NUM
admet-852	596	2	.	.	PUNCT
admet-852	597	1	[	[	X
admet-852	597	2	33	33	NUM
admet-852	597	3	]	]	X
admet-852	597	4	oecd	oecd	PROPN
admet-852	597	5	,	,	PUNCT
admet-852	597	6	“	"	PUNCT
admet-852	597	7	guidance	guidance	NOUN
admet-852	597	8	document	document	NOUN
admet-852	597	9	on	on	ADP
admet-852	597	10	the	the	DET
admet-852	597	11	validation	validation	NOUN
admet-852	597	12	of	of	ADP
admet-852	597	13	(	(	PUNCT
admet-852	597	14	quantitative	quantitative	ADJ
admet-852	597	15	)	)	PUNCT
admet-852	597	16	structure	structure	NOUN
admet-852	597	17	-	-	PUNCT
admet-852	597	18	activity	activity	NOUN
admet-852	597	19	relationships	relationship	NOUN
admet-852	597	20	[	[	X
admet-852	597	21	(	(	PUNCT
admet-852	597	22	q)sar	q)sar	NOUN
admet-852	597	23	]	]	PUNCT
admet-852	597	24	models	model	NOUN
admet-852	597	25	,	,	PUNCT
admet-852	597	26	”	"	PUNCT
admet-852	597	27	organisation	organisation	NOUN
admet-852	597	28	for	for	ADP
admet-852	597	29	economic	economic	ADJ
admet-852	597	30	cooperation	cooperation	NOUN
admet-852	597	31	and	and	CCONJ
admet-852	597	32	development	development	NOUN
admet-852	597	33	,	,	PUNCT
admet-852	597	34	paris	paris	PROPN
admet-852	597	35	,	,	PUNCT
admet-852	597	36	france	france	PROPN
admet-852	597	37	,	,	PUNCT
admet-852	597	38	2014	2014	NUM
admet-852	597	39	.	.	PUNCT
admet-852	598	1	[	[	X
admet-852	598	2	34	34	NUM
admet-852	598	3	]	]	X
admet-852	598	4	c.	c.	PROPN
admet-852	598	5	a.	a.	PROPN
admet-852	598	6	s.	s.	PROPN
admet-852	598	7	bergström	bergström	PROPN
admet-852	598	8	,	,	PUNCT
admet-852	598	9	p.	p.	NOUN
admet-852	598	10	larsson	larsson	PROPN
admet-852	598	11	.	.	PUNCT
admet-852	599	1	computational	computational	ADJ
admet-852	599	2	prediction	prediction	NOUN
admet-852	599	3	of	of	ADP
admet-852	599	4	drug	drug	NOUN
admet-852	599	5	solubility	solubility	NOUN
admet-852	599	6	in	in	ADP
admet-852	599	7	water	water	NOUN
admet-852	599	8	-	-	PUNCT
admet-852	599	9	based	base	VERB
admet-852	599	10	systems	system	NOUN
admet-852	599	11	:	:	PUNCT
admet-852	599	12	qualitative	qualitative	ADJ
admet-852	599	13	and	and	CCONJ
admet-852	599	14	quantitative	quantitative	ADJ
admet-852	599	15	approaches	approach	NOUN
admet-852	599	16	used	use	VERB
admet-852	599	17	in	in	ADP
admet-852	599	18	the	the	DET
admet-852	599	19	current	current	ADJ
admet-852	599	20	drug	drug	NOUN
admet-852	599	21	discovery	discovery	NOUN
admet-852	599	22	and	and	CCONJ
admet-852	599	23	development	development	NOUN
admet-852	599	24	setting	setting	NOUN
admet-852	599	25	.	.	PUNCT
admet-852	600	1	int	int	NOUN
admet-852	600	2	.	.	PUNCT
admet-852	601	1	j.	j.	PROPN
admet-852	601	2	pharm	pharm	PROPN
admet-852	601	3	.	.	PUNCT
admet-852	602	1	540	540	NUM
admet-852	602	2	(	(	PUNCT
admet-852	602	3	2018	2018	NUM
admet-852	602	4	)	)	PUNCT
admet-852	602	5	185–193	185–193	NUM
admet-852	602	6	.	.	PUNCT
admet-852	603	1	[	[	X
admet-852	603	2	35	35	NUM
admet-852	603	3	]	]	PUNCT
admet-852	603	4	m.	m.	NOUN
admet-852	603	5	d.	d.	PROPN
admet-852	603	6	shultz	shultz	PROPN
admet-852	603	7	.	.	PUNCT
admet-852	604	1	two	two	NUM
admet-852	604	2	decades	decade	NOUN
admet-852	604	3	under	under	ADP
admet-852	604	4	the	the	DET
admet-852	604	5	influence	influence	NOUN
admet-852	604	6	of	of	ADP
admet-852	604	7	the	the	DET
admet-852	604	8	rule	rule	NOUN
admet-852	604	9	of	of	ADP
admet-852	604	10	five	five	NUM
admet-852	604	11	and	and	CCONJ
admet-852	604	12	the	the	DET
admet-852	604	13	changing	change	VERB
admet-852	604	14	properties	property	NOUN
admet-852	604	15	of	of	ADP
admet-852	604	16	approved	approve	VERB
admet-852	604	17	oral	oral	ADJ
admet-852	604	18	drugs	drug	NOUN
admet-852	604	19	.	.	PUNCT
admet-852	605	1	journal	journal	NOUN
admet-852	605	2	of	of	ADP
admet-852	605	3	medicinal	medicinal	ADJ
admet-852	605	4	chemistry	chemistry	NOUN
admet-852	605	5	.	.	PUNCT
admet-852	606	1	62	62	NUM
admet-852	606	2	(	(	PUNCT
admet-852	606	3	2019	2019	NUM
admet-852	606	4	)	)	PUNCT
admet-852	606	5	1701–1714	1701–1714	NUM
admet-852	606	6	.	.	PUNCT
admet-852	607	1	[	[	X
admet-852	607	2	36	36	NUM
admet-852	607	3	]	]	X
admet-852	607	4	o.	o.	PROPN
admet-852	607	5	a.	a.	NOUN
admet-852	607	6	raevsky	raevsky	PROPN
admet-852	607	7	,	,	PUNCT
admet-852	607	8	v.	v.	PROPN
admet-852	607	9	y.	y.	PROPN
admet-852	607	10	grigor’ev	grigor’ev	PROPN
admet-852	607	11	,	,	PUNCT
admet-852	607	12	d.	d.	PROPN
admet-852	607	13	e.	e.	PROPN
admet-852	607	14	polianczyk	polianczyk	PROPN
admet-852	607	15	,	,	PUNCT
admet-852	607	16	o.	o.	PROPN
admet-852	607	17	e.	e.	PROPN
admet-852	607	18	raevskaja	raevskaja	PROPN
admet-852	607	19	,	,	PUNCT
admet-852	607	20	j.	j.	PROPN
admet-852	607	21	c.	c.	PROPN
admet-852	607	22	dearden	dearden	PROPN
admet-852	607	23	.	.	PUNCT
admet-852	608	1	calculation	calculation	NOUN
admet-852	608	2	of	of	ADP
admet-852	608	3	aqueous	aqueous	ADJ
admet-852	608	4	solubility	solubility	NOUN
admet-852	608	5	of	of	ADP
admet-852	608	6	crystalline	crystalline	NOUN
admet-852	608	7	un	un	ADJ
admet-852	608	8	-	-	ADJ
admet-852	608	9	ionized	ionized	ADJ
admet-852	608	10	organic	organic	ADJ
admet-852	608	11	chemicals	chemical	NOUN
admet-852	608	12	and	and	CCONJ
admet-852	608	13	drugs	drug	NOUN
admet-852	608	14	based	base	VERB
admet-852	608	15	on	on	ADP
admet-852	608	16	structural	structural	ADJ
admet-852	608	17	similarity	similarity	NOUN
admet-852	608	18	and	and	CCONJ
admet-852	608	19	physicochemical	physicochemical	ADJ
admet-852	608	20	descriptors	descriptor	NOUN
admet-852	608	21	.	.	PUNCT
admet-852	609	1	j.	j.	PROPN
admet-852	609	2	chem	chem	PROPN
admet-852	609	3	.	.	PUNCT
admet-852	610	1	inf	inf	PROPN
admet-852	610	2	.	.	PROPN
admet-852	610	3	model	model	PROPN
admet-852	610	4	.	.	PUNCT
admet-852	611	1	54	54	NUM
admet-852	611	2	(	(	PUNCT
admet-852	611	3	2014	2014	NUM
admet-852	611	4	)	)	PUNCT
admet-852	612	1	683–691	683–691	NUM
admet-852	612	2	.	.	PUNCT
admet-852	613	1	[	[	X
admet-852	613	2	37	37	NUM
admet-852	613	3	]	]	PUNCT
admet-852	613	4	s.	s.	PROPN
admet-852	613	5	h.	h.	PROPN
admet-852	613	6	yalkowsky	yalkowsky	PROPN
admet-852	613	7	,	,	PUNCT
admet-852	613	8	y.	y.	PROPN
admet-852	613	9	he	he	PRON
admet-852	613	10	,	,	PUNCT
admet-852	613	11	p.	p.	PROPN
admet-852	613	12	jain	jain	PROPN
admet-852	613	13	.	.	PUNCT
admet-852	614	1	handbook	handbook	NOUN
admet-852	614	2	of	of	ADP
admet-852	614	3	aqueous	aqueous	ADJ
admet-852	614	4	solubility	solubility	NOUN
admet-852	614	5	data	datum	NOUN
admet-852	614	6	,	,	PUNCT
admet-852	614	7	second	second	PROPN
admet-852	614	8	edi	edi	PROPN
admet-852	614	9	.	.	PROPN
admet-852	615	1	boca	boca	PROPN
admet-852	615	2	raton	raton	PROPN
admet-852	615	3	:	:	PUNCT
admet-852	615	4	crc	crc	PROPN
admet-852	615	5	press	press	PROPN
admet-852	615	6	,	,	PUNCT
admet-852	615	7	taylor	taylor	PROPN
admet-852	615	8	&	&	CCONJ
admet-852	615	9	francis	francis	PROPN
admet-852	615	10	,	,	PUNCT
admet-852	615	11	2010	2010	NUM
admet-852	615	12	.	.	PUNCT
admet-852	616	1	[	[	X
admet-852	616	2	38	38	NUM
admet-852	616	3	]	]	PUNCT
admet-852	616	4	l.	l.	PROPN
admet-852	616	5	d.	d.	PROPN
admet-852	616	6	hughes	hughes	PROPN
admet-852	616	7	,	,	PUNCT
admet-852	616	8	d.	d.	PROPN
admet-852	616	9	s.	s.	PROPN
admet-852	616	10	palmer	palmer	PROPN
admet-852	616	11	,	,	PUNCT
admet-852	616	12	f.	f.	PROPN
admet-852	616	13	nigsch	nigsch	PROPN
admet-852	616	14	,	,	PUNCT
admet-852	616	15	j.	j.	PROPN
admet-852	616	16	b.	b.	PROPN
admet-852	616	17	o.	o.	PROPN
admet-852	616	18	mitchell	mitchell	PROPN
admet-852	616	19	.	.	PUNCT
admet-852	617	1	why	why	SCONJ
admet-852	617	2	are	be	AUX
admet-852	617	3	some	some	DET
admet-852	617	4	properties	property	NOUN
admet-852	617	5	more	more	ADV
admet-852	617	6	difficult	difficult	ADJ
admet-852	617	7	to	to	PART
admet-852	617	8	predict	predict	VERB
admet-852	617	9	than	than	ADP
admet-852	617	10	others	other	NOUN
admet-852	617	11	?	?	PUNCT
admet-852	618	1	a	a	DET
admet-852	618	2	study	study	NOUN
admet-852	618	3	of	of	ADP
admet-852	618	4	qspr	qspr	NOUN
admet-852	618	5	models	model	NOUN
admet-852	618	6	of	of	ADP
admet-852	618	7	solubility	solubility	NOUN
admet-852	618	8	,	,	PUNCT
admet-852	618	9	melting	melting	NOUN
admet-852	618	10	point	point	NOUN
admet-852	618	11	,	,	PUNCT
admet-852	618	12	and	and	CCONJ
admet-852	618	13	log	log	VERB
admet-852	618	14	p.	p.	PROPN
admet-852	618	15	j.	j.	PROPN
admet-852	618	16	chem	chem	PROPN
admet-852	618	17	.	.	PUNCT
admet-852	619	1	inf	inf	PROPN
admet-852	619	2	.	.	PROPN
admet-852	619	3	model	model	PROPN
admet-852	619	4	.	.	PUNCT
admet-852	620	1	48	48	NUM
admet-852	620	2	(	(	PUNCT
admet-852	620	3	2008	2008	NUM
admet-852	620	4	)	)	PUNCT
admet-852	621	1	220–232	220–232	NUM
admet-852	621	2	.	.	PUNCT
admet-852	622	1	[	[	X
admet-852	622	2	39	39	NUM
admet-852	622	3	]	]	PUNCT
admet-852	622	4	x.	x.	PROPN
admet-852	622	5	q.	q.	PROPN
admet-852	622	6	chen	chen	PROPN
admet-852	622	7	,	,	PUNCT
admet-852	622	8	s.	s.	PROPN
admet-852	622	9	j.	j.	PROPN
admet-852	622	10	cho	cho	PROPN
admet-852	622	11	,	,	PUNCT
admet-852	622	12	y.	y.	PROPN
admet-852	622	13	li	li	PROPN
admet-852	622	14	,	,	PUNCT
admet-852	622	15	s.	s.	PROPN
admet-852	622	16	venkatesh	venkatesh	PROPN
admet-852	622	17	.	.	PUNCT
admet-852	623	1	prediction	prediction	NOUN
admet-852	623	2	of	of	ADP
admet-852	623	3	aqueous	aqueous	ADJ
admet-852	623	4	solubility	solubility	NOUN
admet-852	623	5	of	of	ADP
admet-852	623	6	organic	organic	ADJ
admet-852	623	7	compounds	compound	NOUN
admet-852	623	8	using	use	VERB
admet-852	623	9	a	a	DET
admet-852	623	10	quantitative	quantitative	ADJ
admet-852	623	11	structure	structure	NOUN
admet-852	623	12	-	-	PUNCT
admet-852	623	13	property	property	NOUN
admet-852	623	14	relationship	relationship	NOUN
admet-852	623	15	.	.	PUNCT
admet-852	624	1	j	j	PROPN
admet-852	624	2	pharm	pharm	PROPN
admet-852	624	3	sci	sci	PROPN
admet-852	624	4	.	.	PROPN
admet-852	624	5	91	91	NUM
admet-852	624	6	(	(	PUNCT
admet-852	624	7	2002	2002	NUM
admet-852	624	8	)	)	PUNCT
admet-852	624	9	1838–1852	1838–1852	NUM
admet-852	624	10	.	.	PUNCT
admet-852	625	1	admet	admet	PROPN
admet-852	625	2	&	&	CCONJ
admet-852	625	3	dmpk	dmpk	PROPN
admet-852	625	4	8(y	8(y	NUM
admet-852	625	5	)	)	PUNCT
admet-852	625	6	(	(	PUNCT
admet-852	625	7	2020	2020	NUM
admet-852	625	8	)	)	PUNCT
admet-852	625	9	000	000	NUM
admet-852	625	10	in	in	ADP
admet-852	625	11	-	-	PUNCT
admet-852	625	12	silico	silico	NOUN
admet-852	625	13	solubility	solubility	NOUN
admet-852	625	14	prediction	prediction	NOUN
admet-852	625	15	with	with	ADP
admet-852	625	16	random	random	ADJ
admet-852	625	17	forest	forest	NOUN
admet-852	625	18	doi	doi	NOUN
admet-852	625	19	:	:	PUNCT
admet-852	625	20	https://dx.doi.org/10.5599/admet.852	https://dx.doi.org/10.5599/admet.852	NOUN
admet-852	625	21	273	273	NUM
admet-852	626	1	[	[	X
admet-852	626	2	40	40	NUM
admet-852	626	3	]	]	PUNCT
admet-852	626	4	m.	m.	NOUN
admet-852	626	5	hewitt	hewitt	PROPN
admet-852	626	6	,	,	PUNCT
admet-852	626	7	m.	m.	NOUN
admet-852	626	8	t.	t.	PROPN
admet-852	626	9	d.	d.	PROPN
admet-852	626	10	cronin	cronin	PROPN
admet-852	626	11	,	,	PUNCT
admet-852	626	12	s.	s.	PROPN
admet-852	626	13	j.	j.	PROPN
admet-852	626	14	enoch	enoch	PROPN
admet-852	626	15	,	,	PUNCT
admet-852	626	16	j.	j.	PROPN
admet-852	626	17	c.	c.	PROPN
admet-852	626	18	madden	madden	PROPN
admet-852	626	19	,	,	PUNCT
admet-852	626	20	d.	d.	PROPN
admet-852	626	21	w.	w.	PROPN
admet-852	626	22	roberts	roberts	PROPN
admet-852	626	23	,	,	PUNCT
admet-852	626	24	j.	j.	PROPN
admet-852	626	25	c.	c.	PROPN
admet-852	626	26	dearden	dearden	PROPN
admet-852	626	27	.	.	PUNCT
admet-852	627	1	in	in	ADP
admet-852	627	2	silico	silico	NOUN
admet-852	627	3	prediction	prediction	NOUN
admet-852	627	4	of	of	ADP
admet-852	627	5	aqueous	aqueous	ADJ
admet-852	627	6	solubility	solubility	NOUN
admet-852	627	7	:	:	PUNCT
admet-852	627	8	the	the	DET
admet-852	627	9	solubility	solubility	NOUN
admet-852	627	10	challenge	challenge	NOUN
admet-852	627	11	.	.	PUNCT
admet-852	628	1	j.	j.	PROPN
admet-852	628	2	chem	chem	PROPN
admet-852	628	3	.	.	PUNCT
admet-852	629	1	inf	inf	PROPN
admet-852	629	2	.	.	PROPN
admet-852	629	3	model	model	PROPN
admet-852	629	4	.	.	PUNCT
admet-852	630	1	49	49	NUM
admet-852	630	2	(	(	PUNCT
admet-852	630	3	2009	2009	NUM
admet-852	630	4	)	)	PUNCT
admet-852	630	5	2572–2587	2572–2587	NUM
admet-852	630	6	.	.	PUNCT
admet-852	631	1	[	[	X
admet-852	631	2	41	41	NUM
admet-852	631	3	]	]	PUNCT
admet-852	631	4	m.	m.	NOUN
admet-852	631	5	salahinejad	salahinejad	PROPN
admet-852	631	6	,	,	PUNCT
admet-852	631	7	t.	t.	PROPN
admet-852	631	8	c.	c.	PROPN
admet-852	631	9	le	le	PROPN
admet-852	631	10	,	,	PUNCT
admet-852	631	11	d.	d.	PROPN
admet-852	631	12	a.	a.	PROPN
admet-852	631	13	winkler	winkler	PROPN
admet-852	631	14	.	.	PUNCT
admet-852	632	1	aqueous	aqueous	PROPN
admet-852	632	2	solubility	solubility	NOUN
admet-852	632	3	prediction	prediction	NOUN
admet-852	632	4	:	:	PUNCT
admet-852	632	5	do	do	AUX
admet-852	632	6	crystal	crystal	NOUN
admet-852	632	7	lattice	lattice	PROPN
admet-852	632	8	interactions	interaction	NOUN
admet-852	632	9	help	help	VERB
admet-852	632	10	?	?	PUNCT
admet-852	633	1	mol	mol	PROPN
admet-852	633	2	.	.	PUNCT
admet-852	633	3	pharm	pharm	PROPN
admet-852	633	4	.	.	PUNCT
admet-852	634	1	10	10	NUM
admet-852	634	2	(	(	PUNCT
admet-852	634	3	2013	2013	NUM
admet-852	634	4	)	)	PUNCT
admet-852	634	5	2757–2766	2757–2766	NUM
admet-852	634	6	.	.	PUNCT
admet-852	635	1	[	[	X
admet-852	635	2	42	42	NUM
admet-852	635	3	]	]	PUNCT
admet-852	635	4	s.	s.	PROPN
admet-852	635	5	h.	h.	PROPN
admet-852	635	6	yalkowsky	yalkowsky	PROPN
admet-852	635	7	,	,	PUNCT
admet-852	635	8	y.	y.	PROPN
admet-852	635	9	he	he	PRON
admet-852	635	10	,	,	PUNCT
admet-852	635	11	p.	p.	PROPN
admet-852	635	12	jain	jain	PROPN
admet-852	635	13	.	.	PUNCT
admet-852	636	1	handbook	handbook	NOUN
admet-852	636	2	of	of	ADP
admet-852	636	3	aqueous	aqueous	ADJ
admet-852	636	4	solubility	solubility	NOUN
admet-852	636	5	data	datum	NOUN
admet-852	636	6	,	,	PUNCT
admet-852	636	7	second	second	ADJ
admet-852	636	8	.	.	PUNCT
admet-852	637	1	6000	6000	NUM
admet-852	637	2	broken	break	VERB
admet-852	637	3	sound	sound	PROPN
admet-852	637	4	parkway	parkway	PROPN
admet-852	637	5	nw	nw	PROPN
admet-852	637	6	,	,	PUNCT
admet-852	637	7	suite	suite	NOUN
admet-852	637	8	300	300	NUM
admet-852	637	9	boca	boca	PROPN
admet-852	637	10	raton	raton	PROPN
admet-852	637	11	,	,	PUNCT
admet-852	637	12	fl	fl	PROPN
admet-852	637	13	33487	33487	NUM
admet-852	637	14	-	-	SYM
admet-852	637	15	2742	2742	NUM
admet-852	637	16	,	,	PUNCT
admet-852	637	17	usa	usa	PROPN
admet-852	637	18	:	:	PUNCT
admet-852	637	19	crc	crc	PROPN
admet-852	637	20	press	press	PROPN
admet-852	637	21	taylor	taylor	PROPN
admet-852	637	22	&	&	CCONJ
admet-852	637	23	francis	francis	PROPN
admet-852	637	24	group	group	PROPN
admet-852	637	25	,	,	PUNCT
admet-852	637	26	2010	2010	NUM
admet-852	637	27	.	.	PUNCT
admet-852	638	1	[	[	X
admet-852	638	2	43	43	NUM
admet-852	638	3	]	]	X
admet-852	638	4	dassault	dassault	NOUN
admet-852	638	5	systèmes	systèmes	NOUN
admet-852	638	6	biovia	biovia	NOUN
admet-852	638	7	,	,	PUNCT
admet-852	638	8	“	"	PUNCT
admet-852	638	9	biovia	biovia	NOUN
admet-852	638	10	pipeline	pipeline	NOUN
admet-852	638	11	pilot	pilot	NOUN
admet-852	638	12	.	.	PUNCT
admet-852	638	13	”	"	PUNCT
admet-852	639	1	san	san	PROPN
admet-852	639	2	diego	diego	PROPN
admet-852	639	3	,	,	PUNCT
admet-852	639	4	2020	2020	NUM
admet-852	639	5	.	.	PUNCT
admet-852	640	1	[	[	X
admet-852	640	2	44	44	NUM
admet-852	640	3	]	]	SYM
admet-852	640	4	i.	i.	PROPN
admet-852	640	5	v	v	PROPN
admet-852	640	6	tetko	tetko	PROPN
admet-852	640	7	,	,	PUNCT
admet-852	640	8	v.	v.	PROPN
admet-852	640	9	y.	y.	PROPN
admet-852	640	10	tanchuk	tanchuk	PROPN
admet-852	640	11	,	,	PUNCT
admet-852	640	12	t.	t.	PROPN
admet-852	640	13	n.	n.	PROPN
admet-852	640	14	kasheva	kasheva	PROPN
admet-852	640	15	,	,	PUNCT
admet-852	640	16	a.	a.	PROPN
admet-852	640	17	e.	e.	PROPN
admet-852	640	18	villa	villa	PROPN
admet-852	640	19	.	.	PUNCT
admet-852	640	20	estimation	estimation	NOUN
admet-852	640	21	of	of	ADP
admet-852	640	22	aqueous	aqueous	ADJ
admet-852	640	23	solubility	solubility	NOUN
admet-852	640	24	of	of	ADP
admet-852	640	25	chemical	chemical	NOUN
admet-852	640	26	compounds	compound	NOUN
admet-852	640	27	using	use	VERB
admet-852	640	28	e	e	NOUN
admet-852	640	29	-	-	NOUN
admet-852	640	30	state	state	NOUN
admet-852	640	31	indices	index	NOUN
admet-852	640	32	.	.	PUNCT
admet-852	641	1	j	j	PROPN
admet-852	641	2	chem	chem	PROPN
admet-852	641	3	inf	inf	PROPN
admet-852	641	4	comput	comput	PROPN
admet-852	641	5	sci	sci	PROPN
admet-852	641	6	.	.	PROPN
admet-852	642	1	41	41	NUM
admet-852	642	2	(	(	PUNCT
admet-852	642	3	2001	2001	NUM
admet-852	642	4	)	)	PUNCT
admet-852	642	5	1488–1493	1488–1493	NUM
admet-852	642	6	.	.	PUNCT
admet-852	643	1	[	[	X
admet-852	643	2	45	45	NUM
admet-852	643	3	]	]	PUNCT
admet-852	643	4	c.	c.	PROPN
admet-852	643	5	a.	a.	PROPN
admet-852	643	6	bergström	bergström	PROPN
admet-852	643	7	.	.	PUNCT
admet-852	644	1	computational	computational	ADJ
admet-852	644	2	models	model	NOUN
admet-852	644	3	to	to	PART
admet-852	644	4	predict	predict	VERB
admet-852	644	5	aqueous	aqueous	ADJ
admet-852	644	6	drug	drug	NOUN
admet-852	644	7	solubility	solubility	NOUN
admet-852	644	8	,	,	PUNCT
admet-852	644	9	permeability	permeability	NOUN
admet-852	644	10	and	and	CCONJ
admet-852	644	11	intestinal	intestinal	ADJ
admet-852	644	12	absorption	absorption	NOUN
admet-852	644	13	.	.	PUNCT
admet-852	645	1	expert	expert	NOUN
admet-852	645	2	opin	opin	NOUN
admet-852	645	3	.	.	PUNCT
admet-852	646	1	drug	drug	NOUN
admet-852	646	2	metab	metab	NOUN
admet-852	646	3	.	.	PUNCT
admet-852	647	1	toxicol	toxicol	PROPN
admet-852	647	2	.	.	PROPN
admet-852	647	3	1	1	NUM
admet-852	647	4	(	(	PUNCT
admet-852	647	5	2005	2005	NUM
admet-852	647	6	)	)	PUNCT
admet-852	648	1	613–627	613–627	NUM
admet-852	648	2	.	.	PUNCT
admet-852	649	1	[	[	X
admet-852	649	2	46	46	NUM
admet-852	649	3	]	]	X
admet-852	649	4	o.	o.	PROPN
admet-852	649	5	a.	a.	NOUN
admet-852	649	6	raevsky	raevsky	PROPN
admet-852	649	7	,	,	PUNCT
admet-852	649	8	v.	v.	PROPN
admet-852	649	9	y.	y.	PROPN
admet-852	649	10	grigorev	grigorev	PROPN
admet-852	649	11	,	,	PUNCT
admet-852	649	12	d.	d.	PROPN
admet-852	649	13	e.	e.	PROPN
admet-852	649	14	polianczyk	polianczyk	PROPN
admet-852	649	15	,	,	PUNCT
admet-852	649	16	o.	o.	PROPN
admet-852	649	17	e.	e.	PROPN
admet-852	649	18	raevskaja	raevskaja	PROPN
admet-852	649	19	,	,	PUNCT
admet-852	649	20	j.	j.	PROPN
admet-852	649	21	c.	c.	PROPN
admet-852	649	22	dearden	dearden	PROPN
admet-852	649	23	.	.	PUNCT
admet-852	650	1	six	six	NUM
admet-852	650	2	global	global	ADJ
admet-852	650	3	and	and	CCONJ
admet-852	650	4	local	local	ADJ
admet-852	650	5	qspr	qspr	NOUN
admet-852	650	6	models	model	NOUN
admet-852	650	7	of	of	ADP
admet-852	650	8	aqueous	aqueous	ADJ
admet-852	650	9	solubility	solubility	NOUN
admet-852	650	10	at	at	ADP
admet-852	650	11	ph	ph	NOUN
admet-852	650	12	=	=	SYM
admet-852	650	13	7.4	7.4	NUM
admet-852	650	14	based	base	VERB
admet-852	650	15	on	on	ADP
admet-852	650	16	structural	structural	ADJ
admet-852	650	17	similarity	similarity	NOUN
admet-852	650	18	and	and	CCONJ
admet-852	650	19	physicochemical	physicochemical	ADJ
admet-852	650	20	descriptors	descriptor	NOUN
admet-852	650	21	.	.	PUNCT
admet-852	651	1	sar	sar	PROPN
admet-852	651	2	qsar	qsar	PROPN
admet-852	651	3	environ	environ	PROPN
admet-852	651	4	.	.	PUNCT
admet-852	652	1	res	re	NOUN
admet-852	652	2	.	.	PUNCT
admet-852	653	1	28	28	NUM
admet-852	653	2	(	(	PUNCT
admet-852	653	3	2017	2017	NUM
admet-852	653	4	)	)	PUNCT
admet-852	654	1	661–676	661–676	NUM
admet-852	654	2	.	.	PUNCT
admet-852	655	1	[	[	X
admet-852	655	2	47	47	NUM
admet-852	655	3	]	]	X
admet-852	655	4	b.	b.	PROPN
admet-852	655	5	louis	louis	PROPN
admet-852	655	6	,	,	PUNCT
admet-852	655	7	v.	v.	PROPN
admet-852	655	8	k.	k.	PROPN
admet-852	655	9	agrawal	agrawal	PROPN
admet-852	655	10	,	,	PUNCT
admet-852	655	11	p.	p.	NOUN
admet-852	655	12	v	v	NUM
admet-852	655	13	khadikar	khadikar	NOUN
admet-852	655	14	.	.	PUNCT
admet-852	656	1	prediction	prediction	NOUN
admet-852	656	2	of	of	ADP
admet-852	656	3	intrinsic	intrinsic	ADJ
admet-852	656	4	solubility	solubility	NOUN
admet-852	656	5	of	of	ADP
admet-852	656	6	generic	generic	ADJ
admet-852	656	7	drugs	drug	NOUN
admet-852	656	8	using	use	VERB
admet-852	656	9	mlr	mlr	PROPN
admet-852	656	10	,	,	PUNCT
admet-852	656	11	ann	ann	PROPN
admet-852	656	12	and	and	CCONJ
admet-852	656	13	svm	svm	ADJ
admet-852	656	14	analyses	analysis	NOUN
admet-852	656	15	.	.	PUNCT
admet-852	657	1	eur	eur	PROPN
admet-852	657	2	.	.	PUNCT
admet-852	658	1	j.	j.	PROPN
admet-852	658	2	med	med	PROPN
admet-852	658	3	.	.	PROPN
admet-852	658	4	chem	chem	PROPN
admet-852	658	5	.	.	PUNCT
admet-852	659	1	45	45	NUM
admet-852	659	2	(	(	PUNCT
admet-852	659	3	2010	2010	NUM
admet-852	659	4	)	)	PUNCT
admet-852	659	5	4018–4025	4018–4025	NOUN
admet-852	659	6	.	.	PUNCT
admet-852	660	1	[	[	X
admet-852	660	2	48	48	NUM
admet-852	660	3	]	]	PUNCT
admet-852	660	4	r.	r.	NOUN
admet-852	660	5	gozalbes	gozalbe	NOUN
admet-852	660	6	,	,	PUNCT
admet-852	660	7	a.	a.	PROPN
admet-852	660	8	pineda	pineda	PROPN
admet-852	660	9	-	-	PUNCT
admet-852	660	10	lucena	lucena	PROPN
admet-852	660	11	.	.	PUNCT
admet-852	660	12	qsar	qsar	PROPN
admet-852	660	13	-	-	PUNCT
admet-852	660	14	based	base	VERB
admet-852	660	15	solubility	solubility	NOUN
admet-852	660	16	model	model	NOUN
admet-852	660	17	for	for	ADP
admet-852	660	18	drug	drug	NOUN
admet-852	660	19	-	-	PUNCT
admet-852	660	20	like	like	ADJ
admet-852	660	21	compounds	compound	NOUN
admet-852	660	22	.	.	PUNCT
admet-852	661	1	bioorg	bioorg	PROPN
admet-852	661	2	.	.	PUNCT
admet-852	662	1	med	med	PROPN
admet-852	662	2	.	.	PROPN
admet-852	662	3	chem	chem	PROPN
admet-852	662	4	.	.	PUNCT
admet-852	663	1	18	18	NUM
admet-852	663	2	(	(	PUNCT
admet-852	663	3	2010	2010	NUM
admet-852	663	4	)	)	PUNCT
admet-852	663	5	7078–7084	7078–7084	NOUN
admet-852	663	6	.	.	PUNCT
admet-852	664	1	[	[	X
admet-852	664	2	49	49	NUM
admet-852	664	3	]	]	X
admet-852	664	4	c.	c.	PROPN
admet-852	664	5	kramer	kramer	PROPN
admet-852	664	6	,	,	PUNCT
admet-852	664	7	b.	b.	PROPN
admet-852	664	8	beck	beck	PROPN
admet-852	664	9	,	,	PUNCT
admet-852	664	10	t.	t.	NOUN
admet-852	664	11	clark	clark	PROPN
admet-852	664	12	.	.	PUNCT
admet-852	665	1	insolubility	insolubility	NOUN
admet-852	665	2	classification	classification	NOUN
admet-852	665	3	with	with	ADP
admet-852	665	4	accurate	accurate	ADJ
admet-852	665	5	prediction	prediction	NOUN
admet-852	665	6	probabilities	probability	NOUN
admet-852	665	7	using	use	VERB
admet-852	665	8	a	a	DET
admet-852	665	9	metaclassifier	metaclassifier	NOUN
admet-852	665	10	.	.	PUNCT
admet-852	666	1	j.	j.	PROPN
admet-852	666	2	chem	chem	PROPN
admet-852	666	3	.	.	PUNCT
admet-852	667	1	inf	inf	PROPN
admet-852	667	2	.	.	PROPN
admet-852	667	3	model	model	PROPN
admet-852	667	4	.	.	PUNCT
admet-852	668	1	50	50	NUM
admet-852	668	2	(	(	PUNCT
admet-852	668	3	2010	2010	NUM
admet-852	668	4	)	)	PUNCT
admet-852	668	5	404–414	404–414	NUM
admet-852	668	6	.	.	PUNCT
admet-852	669	1	[	[	X
admet-852	669	2	50	50	NUM
admet-852	669	3	]	]	PUNCT
admet-852	669	4	j.	j.	PROPN
admet-852	669	5	ali	ali	PROPN
admet-852	669	6	,	,	PUNCT
admet-852	669	7	p.	p.	PROPN
admet-852	669	8	camilleri	camilleri	PROPN
admet-852	669	9	,	,	PUNCT
admet-852	669	10	m.	m.	PROPN
admet-852	669	11	b.	b.	PROPN
admet-852	669	12	brown	brown	PROPN
admet-852	669	13	,	,	PUNCT
admet-852	669	14	a.	a.	PROPN
admet-852	669	15	j.	j.	PROPN
admet-852	669	16	hutt	hutt	PROPN
admet-852	669	17	,	,	PUNCT
admet-852	669	18	s.	s.	PROPN
admet-852	669	19	b.	b.	PROPN
admet-852	669	20	kirton	kirton	PROPN
admet-852	669	21	.	.	PUNCT
admet-852	670	1	revisiting	revisit	VERB
admet-852	670	2	the	the	DET
admet-852	670	3	general	general	ADJ
admet-852	670	4	solubility	solubility	NOUN
admet-852	670	5	equation	equation	NOUN
admet-852	670	6	:	:	PUNCT
admet-852	670	7	in	in	ADP
admet-852	670	8	silico	silico	NOUN
admet-852	670	9	prediction	prediction	NOUN
admet-852	670	10	of	of	ADP
admet-852	670	11	aqueous	aqueous	ADJ
admet-852	670	12	solubility	solubility	NOUN
admet-852	670	13	incorporating	incorporate	VERB
admet-852	670	14	the	the	DET
admet-852	670	15	effect	effect	NOUN
admet-852	670	16	of	of	ADP
admet-852	670	17	topographical	topographical	ADJ
admet-852	670	18	polar	polar	ADJ
admet-852	670	19	surface	surface	NOUN
admet-852	670	20	area	area	NOUN
admet-852	670	21	.	.	PUNCT
admet-852	671	1	j.	j.	PROPN
admet-852	671	2	chem	chem	PROPN
admet-852	671	3	.	.	PUNCT
admet-852	672	1	inf	inf	PROPN
admet-852	672	2	.	.	PROPN
admet-852	672	3	model	model	PROPN
admet-852	672	4	.	.	PUNCT
admet-852	673	1	52	52	NUM
admet-852	673	2	(	(	PUNCT
admet-852	673	3	2012	2012	NUM
admet-852	673	4	)	)	PUNCT
admet-852	673	5	420–428	420–428	NUM
admet-852	673	6	.	.	PUNCT
admet-852	674	1	[	[	X
admet-852	674	2	51	51	NUM
admet-852	674	3	]	]	X
admet-852	674	4	o.	o.	PROPN
admet-852	674	5	a.	a.	PROPN
admet-852	674	6	raevsky	raevsky	PROPN
admet-852	674	7	,	,	PUNCT
admet-852	674	8	d.	d.	PROPN
admet-852	674	9	e.	e.	PROPN
admet-852	674	10	polianczyk	polianczyk	PROPN
admet-852	674	11	,	,	PUNCT
admet-852	674	12	v.	v.	PROPN
admet-852	674	13	y.	y.	PROPN
admet-852	674	14	grigorev	grigorev	PROPN
admet-852	674	15	,	,	PUNCT
admet-852	674	16	o.	o.	PROPN
admet-852	674	17	e.	e.	PROPN
admet-852	674	18	raevskaja	raevskaja	PROPN
admet-852	674	19	,	,	PUNCT
admet-852	674	20	j.	j.	PROPN
admet-852	674	21	c.	c.	PROPN
admet-852	674	22	dearden	dearden	PROPN
admet-852	674	23	.	.	PUNCT
admet-852	675	1	in	in	ADP
admet-852	675	2	silico	silico	NOUN
admet-852	675	3	prediction	prediction	NOUN
admet-852	675	4	of	of	ADP
admet-852	675	5	aqueous	aqueous	ADJ
admet-852	675	6	solubility	solubility	NOUN
admet-852	675	7	:	:	PUNCT
admet-852	675	8	a	a	DET
admet-852	675	9	comparative	comparative	ADJ
admet-852	675	10	study	study	NOUN
admet-852	675	11	of	of	ADP
admet-852	675	12	local	local	ADJ
admet-852	675	13	and	and	CCONJ
admet-852	675	14	global	global	ADJ
admet-852	675	15	predictive	predictive	ADJ
admet-852	675	16	models	model	NOUN
admet-852	675	17	.	.	PUNCT
admet-852	676	1	mol	mol	PROPN
admet-852	676	2	.	.	PUNCT
admet-852	677	1	inform	inform	NOUN
admet-852	677	2	.	.	PUNCT
admet-852	678	1	34	34	NUM
admet-852	678	2	(	(	PUNCT
admet-852	678	3	2015	2015	NUM
admet-852	678	4	)	)	PUNCT
admet-852	678	5	417–430	417–430	NUM
admet-852	678	6	.	.	PUNCT
admet-852	679	1	[	[	X
admet-852	679	2	52	52	NUM
admet-852	679	3	]	]	PUNCT
admet-852	679	4	c.	c.	PROPN
admet-852	679	5	w.	w.	PROPN
admet-852	679	6	coley	coley	PROPN
admet-852	679	7	,	,	PUNCT
admet-852	679	8	r.	r.	PROPN
admet-852	679	9	barzilay	barzilay	PROPN
admet-852	679	10	,	,	PUNCT
admet-852	679	11	w.	w.	PROPN
admet-852	679	12	h.	h.	PROPN
admet-852	679	13	green	green	PROPN
admet-852	679	14	,	,	PUNCT
admet-852	679	15	t.	t.	PROPN
admet-852	679	16	s.	s.	PROPN
admet-852	679	17	jaakkola	jaakkola	PROPN
admet-852	679	18	,	,	PUNCT
admet-852	679	19	k.	k.	PROPN
admet-852	679	20	f.	f.	PROPN
admet-852	679	21	jensen	jensen	PROPN
admet-852	679	22	.	.	PUNCT
admet-852	680	1	convolutional	convolutional	ADJ
admet-852	680	2	embedding	embedding	NOUN
admet-852	680	3	of	of	ADP
admet-852	680	4	attributed	attribute	VERB
admet-852	680	5	molecular	molecular	ADJ
admet-852	680	6	graphs	graph	NOUN
admet-852	680	7	for	for	ADP
admet-852	680	8	physical	physical	ADJ
admet-852	680	9	property	property	NOUN
admet-852	680	10	prediction	prediction	NOUN
admet-852	680	11	.	.	PUNCT
admet-852	681	1	j.	j.	PROPN
admet-852	681	2	chem	chem	PROPN
admet-852	681	3	.	.	PUNCT
admet-852	682	1	inf	inf	PROPN
admet-852	682	2	.	.	PROPN
admet-852	682	3	model	model	PROPN
admet-852	682	4	.	.	PUNCT
admet-852	683	1	57	57	NUM
admet-852	683	2	(	(	PUNCT
admet-852	683	3	2017	2017	NUM
admet-852	683	4	)	)	PUNCT
admet-852	683	5	1757	1757	NUM
admet-852	683	6	–	–	PUNCT
admet-852	683	7	1772	1772	NUM
admet-852	683	8	.	.	PUNCT
admet-852	684	1	©	©	PROPN
admet-852	684	2	2020	2020	NUM
admet-852	684	3	by	by	ADP
admet-852	684	4	the	the	DET
admet-852	684	5	authors	author	NOUN
admet-852	684	6	;	;	PUNCT
admet-852	684	7	licensee	licensee	PROPN
admet-852	684	8	iapc	iapc	PROPN
admet-852	684	9	,	,	PUNCT
admet-852	684	10	zagreb	zagreb	PROPN
admet-852	684	11	,	,	PUNCT
admet-852	684	12	croatia	croatia	PROPN
admet-852	684	13	.	.	PUNCT
admet-852	685	1	this	this	DET
admet-852	685	2	article	article	NOUN
admet-852	685	3	is	be	AUX
admet-852	685	4	an	an	DET
admet-852	685	5	open	open	ADJ
admet-852	685	6	-	-	PUNCT
admet-852	685	7	access	access	NOUN
admet-852	685	8	article	article	NOUN
admet-852	685	9	distributed	distribute	VERB
admet-852	685	10	under	under	ADP
admet-852	685	11	the	the	DET
admet-852	685	12	terms	term	NOUN
admet-852	685	13	and	and	CCONJ
admet-852	685	14	conditions	condition	NOUN
admet-852	685	15	of	of	ADP
admet-852	685	16	the	the	DET
admet-852	685	17	creative	creative	ADJ
admet-852	685	18	commons	common	NOUN
admet-852	685	19	attribution	attribution	NOUN
admet-852	685	20	license	license	NOUN
admet-852	685	21	(	(	PUNCT
admet-852	685	22	http://creativecommons.org/licenses/by/3.0/	http://creativecommons.org/licenses/by/3.0/	PROPN
admet-852	685	23	)	)	PUNCT
admet-852	685	24	https://dx.doi.org/10.5599/admet.852	https://dx.doi.org/10.5599/admet.852	NOUN
admet-852	685	25	http://creativecommons.org/licenses/by/3.0/	http://creativecommons.org/licenses/by/3.0/	PROPN