id	sid	tid	token	lemma	pos
admet-979	1	1	adme	adme	NOUN
admet-979	1	2	prediction	prediction	NOUN
admet-979	1	3	with	with	ADP
admet-979	1	4	knime	knime	ADJ
admet-979	1	5	:	:	PUNCT
admet-979	1	6	a	a	DET
admet-979	1	7	retrospective	retrospective	ADJ
admet-979	1	8	contribution	contribution	NOUN
admet-979	1	9	to	to	ADP
admet-979	1	10	the	the	DET
admet-979	1	11	second	second	ADJ
admet-979	1	12	“	"	PUNCT
admet-979	1	13	solubility	solubility	NOUN
admet-979	1	14	challenge	challenge	NOUN
admet-979	1	15	”	"	PUNCT
admet-979	1	16	doi	doi	NOUN
admet-979	1	17	:	:	PUNCT
admet-979	1	18	http://dx.doi.org/10.5599/admet.979	http://dx.doi.org/10.5599/admet.979	NOUN
admet-979	1	19	209	209	NUM
admet-979	1	20	admet	admet	PROPN
admet-979	1	21	&	&	CCONJ
admet-979	1	22	dmpk	dmpk	PROPN
admet-979	1	23	9(3	9(3	NUM
admet-979	1	24	)	)	PUNCT
admet-979	1	25	(	(	PUNCT
admet-979	1	26	2021	2021	NUM
admet-979	1	27	)	)	PUNCT
admet-979	1	28	209	209	NUM
admet-979	1	29	-	-	SYM
admet-979	1	30	218	218	NUM
admet-979	1	31	;	;	PUNCT
admet-979	1	32	doi	doi	NOUN
admet-979	1	33	:	:	PUNCT
admet-979	1	34	https://doi.org/10.5599/admet.979	https://doi.org/10.5599/admet.979	VERB
admet-979	1	35	open	open	ADJ
admet-979	1	36	access	access	NOUN
admet-979	1	37	:	:	PUNCT
admet-979	1	38	issn	issn	PROPN
admet-979	1	39	:	:	PUNCT
admet-979	1	40	1848	1848	NUM
admet-979	1	41	-	-	SYM
admet-979	1	42	7718	7718	NUM
admet-979	1	43	http://www.pub.iapchem.org/ojs/index.php/admet/index	http://www.pub.iapchem.org/ojs/index.php/admet/index	NOUN
admet-979	1	44	original	original	ADJ
admet-979	1	45	scientific	scientific	ADJ
admet-979	1	46	paper	paper	NOUN
admet-979	1	47	adme	adme	NOUN
admet-979	1	48	prediction	prediction	NOUN
admet-979	1	49	with	with	ADP
admet-979	1	50	knime	knime	ADJ
admet-979	1	51	:	:	PUNCT
admet-979	1	52	a	a	DET
admet-979	1	53	retrospective	retrospective	ADJ
admet-979	1	54	contribution	contribution	NOUN
admet-979	1	55	to	to	ADP
admet-979	1	56	the	the	DET
admet-979	1	57	second	second	ADJ
admet-979	1	58	“	"	PUNCT
admet-979	1	59	solubility	solubility	NOUN
admet-979	1	60	challenge	challenge	NOUN
admet-979	1	61	”	"	PUNCT
admet-979	1	62	gabriela	gabriela	PROPN
admet-979	1	63	falcón	falcón	NOUN
admet-979	1	64	-	-	PUNCT
admet-979	1	65	cano1	cano1	PROPN
admet-979	1	66	,	,	PUNCT
admet-979	1	67	christophe	christophe	PROPN
admet-979	1	68	molina*2	molina*2	PROPN
admet-979	1	69	,	,	PUNCT
admet-979	1	70	and	and	CCONJ
admet-979	1	71	miguel	miguel	PROPN
admet-979	1	72	ángel	ángel	PROPN
admet-979	1	73	cabrera	cabrera	PROPN
admet-979	1	74	-	-	PUNCT
admet-979	1	75	pérez*1,3,4	pérez*1,3,4	NOUN
admet-979	1	76	1	1	NUM
admet-979	1	77	unit	unit	NOUN
admet-979	1	78	of	of	ADP
admet-979	1	79	modelling	modelling	NOUN
admet-979	1	80	and	and	CCONJ
admet-979	1	81	experimental	experimental	ADJ
admet-979	1	82	biopharmaceutics	biopharmaceutic	NOUN
admet-979	1	83	.	.	PUNCT
admet-979	2	1	centro	centro	PROPN
admet-979	2	2	de	de	X
admet-979	2	3	bioactivos	bioactivos	PROPN
admet-979	2	4	químicos	químicos	PROPN
admet-979	2	5	.	.	PUNCT
admet-979	3	1	universidad	universidad	PROPN
admet-979	3	2	central	central	ADJ
admet-979	3	3	“	"	PUNCT
admet-979	3	4	marta	marta	PROPN
admet-979	3	5	abreu	abreu	PROPN
admet-979	3	6	”	"	PUNCT
admet-979	3	7	de	de	PROPN
admet-979	3	8	las	las	PROPN
admet-979	3	9	villas	villas	PROPN
admet-979	3	10	.	.	PUNCT
admet-979	4	1	santa	santa	PROPN
admet-979	4	2	clara	clara	PROPN
admet-979	4	3	54830	54830	NUM
admet-979	4	4	,	,	PUNCT
admet-979	4	5	villa	villa	PROPN
admet-979	4	6	clara	clara	PROPN
admet-979	4	7	,	,	PUNCT
admet-979	4	8	cuba	cuba	PROPN
admet-979	4	9	2	2	NUM
admet-979	4	10	pikaïros	pikaïros	PROPN
admet-979	4	11	s.a	s.a	PROPN
admet-979	4	12	.	.	PROPN
admet-979	4	13	,	,	PUNCT
admet-979	4	14	31650	31650	NUM
admet-979	4	15	saint	saint	NOUN
admet-979	4	16	orens	oren	VERB
admet-979	4	17	de	de	X
admet-979	4	18	gameville	gameville	NOUN
admet-979	4	19	,	,	PUNCT
admet-979	4	20	france	france	PROPN
admet-979	4	21	3	3	NUM
admet-979	4	22	department	department	NOUN
admet-979	4	23	of	of	ADP
admet-979	4	24	pharmacy	pharmacy	NOUN
admet-979	4	25	and	and	CCONJ
admet-979	4	26	pharmaceutical	pharmaceutical	NOUN
admet-979	4	27	technology	technology	NOUN
admet-979	4	28	,	,	PUNCT
admet-979	4	29	university	university	NOUN
admet-979	4	30	of	of	ADP
admet-979	4	31	valencia	valencia	PROPN
admet-979	4	32	,	,	PUNCT
admet-979	4	33	burjassot	burjassot	PROPN
admet-979	4	34	46100	46100	NUM
admet-979	4	35	,	,	PUNCT
admet-979	4	36	valencia	valencia	PROPN
admet-979	4	37	,	,	PUNCT
admet-979	4	38	spain	spain	PROPN
admet-979	4	39	4	4	NUM
admet-979	4	40	department	department	PROPN
admet-979	4	41	of	of	ADP
admet-979	4	42	engineering	engineering	NOUN
admet-979	4	43	,	,	PUNCT
admet-979	4	44	area	area	NOUN
admet-979	4	45	of	of	ADP
admet-979	4	46	pharmacy	pharmacy	NOUN
admet-979	4	47	and	and	CCONJ
admet-979	4	48	pharmaceutical	pharmaceutical	NOUN
admet-979	4	49	technology	technology	NOUN
admet-979	4	50	,	,	PUNCT
admet-979	4	51	miguel	miguel	PROPN
admet-979	4	52	hernández	hernández	PROPN
admet-979	4	53	university	university	PROPN
admet-979	4	54	,	,	PUNCT
admet-979	4	55	03550	03550	NUM
admet-979	4	56	sant	sant	PROPN
admet-979	4	57	joan	joan	PROPN
admet-979	4	58	d'alacant	d'alacant	PROPN
admet-979	4	59	,	,	PUNCT
admet-979	4	60	alicante	alicante	PROPN
admet-979	4	61	,	,	PUNCT
admet-979	4	62	spain	spain	PROPN
admet-979	4	63	*	*	PUNCT
admet-979	4	64	corresponding	correspond	VERB
admet-979	4	65	authors	author	NOUN
admet-979	4	66	:	:	PUNCT
admet-979	4	67	e	e	X
admet-979	4	68	-	-	NOUN
admet-979	4	69	mail	mail	NOUN
admet-979	4	70	:	:	PUNCT
admet-979	4	71	macabreraster@gmail.com	macabreraster@gmail.com	NOUN
admet-979	4	72	;	;	PUNCT
admet-979	4	73	tel	tel	PROPN
admet-979	4	74	.	.	PROPN
admet-979	5	1	:	:	PUNCT
admet-979	6	1	+53	+53	NUM
admet-979	6	2	-	-	PUNCT
admet-979	6	3	42	42	NUM
admet-979	6	4	-	-	PUNCT
admet-979	6	5	281473	281473	NUM
admet-979	6	6	;	;	PUNCT
admet-979	6	7	fax	fax	NOUN
admet-979	6	8	:	:	PUNCT
admet-979	6	9	+53	+53	NUM
admet-979	6	10	-	-	PUNCT
admet-979	6	11	42	42	NUM
admet-979	6	12	-	-	PUNCT
admet-979	6	13	281130	281130	NUM
admet-979	6	14	;	;	PUNCT
admet-979	6	15	e	e	X
admet-979	6	16	-	-	NOUN
admet-979	6	17	mail	mail	NOUN
admet-979	6	18	:	:	PUNCT
admet-979	6	19	christophe.molina@pikairos.com	christophe.molina@pikairos.com	X
admet-979	6	20	.	.	PROPN
admet-979	6	21	received	receive	VERB
admet-979	6	22	:	:	PUNCT
admet-979	6	23	march	march	PROPN
admet-979	6	24	09	09	NUM
admet-979	6	25	,	,	PUNCT
admet-979	6	26	2021	2021	NUM
admet-979	6	27	;	;	PUNCT
admet-979	6	28	revised	revise	VERB
admet-979	6	29	:	:	PUNCT
admet-979	6	30	june	june	PROPN
admet-979	6	31	21	21	NUM
admet-979	6	32	,	,	PUNCT
admet-979	6	33	2021	2021	NUM
admet-979	6	34	;	;	PUNCT
admet-979	6	35	available	available	ADJ
admet-979	6	36	online	online	NOUN
admet-979	6	37	:	:	PUNCT
admet-979	6	38	july	july	PROPN
admet-979	6	39	12	12	NUM
admet-979	6	40	,	,	PUNCT
admet-979	6	41	2021	2021	NUM
admet-979	6	42	abstract	abstract	ADJ
admet-979	6	43	computational	computational	ADJ
admet-979	6	44	models	model	NOUN
admet-979	6	45	for	for	ADP
admet-979	6	46	predicting	predict	VERB
admet-979	6	47	aqueous	aqueous	ADJ
admet-979	6	48	solubility	solubility	NOUN
admet-979	6	49	from	from	ADP
admet-979	6	50	the	the	DET
admet-979	6	51	molecular	molecular	ADJ
admet-979	6	52	structure	structure	NOUN
admet-979	6	53	represent	represent	VERB
admet-979	6	54	a	a	DET
admet-979	6	55	promising	promising	ADJ
admet-979	6	56	strategy	strategy	NOUN
admet-979	6	57	from	from	ADP
admet-979	6	58	the	the	DET
admet-979	6	59	perspective	perspective	NOUN
admet-979	6	60	of	of	ADP
admet-979	6	61	drug	drug	NOUN
admet-979	6	62	design	design	NOUN
admet-979	6	63	and	and	CCONJ
admet-979	6	64	discovery	discovery	NOUN
admet-979	6	65	.	.	PUNCT
admet-979	7	1	since	since	SCONJ
admet-979	7	2	the	the	DET
admet-979	7	3	first	first	ADJ
admet-979	7	4	“	"	PUNCT
admet-979	7	5	solubility	solubility	NOUN
admet-979	7	6	challenge	challenge	NOUN
admet-979	7	7	”	"	PUNCT
admet-979	7	8	,	,	PUNCT
admet-979	7	9	these	these	DET
admet-979	7	10	initiatives	initiative	NOUN
admet-979	7	11	have	have	AUX
admet-979	7	12	marked	mark	VERB
admet-979	7	13	the	the	DET
admet-979	7	14	state	state	NOUN
admet-979	7	15	-	-	PUNCT
admet-979	7	16	of	of	ADP
admet-979	7	17	-	-	PUNCT
admet-979	7	18	art	art	NOUN
admet-979	7	19	of	of	ADP
admet-979	7	20	the	the	DET
admet-979	7	21	modelling	modelling	NOUN
admet-979	7	22	algorithms	algorithm	NOUN
admet-979	7	23	used	use	VERB
admet-979	7	24	to	to	PART
admet-979	7	25	predict	predict	VERB
admet-979	7	26	drug	drug	NOUN
admet-979	7	27	solubility	solubility	NOUN
admet-979	7	28	.	.	PUNCT
admet-979	8	1	in	in	ADP
admet-979	8	2	this	this	DET
admet-979	8	3	regard	regard	NOUN
admet-979	8	4	,	,	PUNCT
admet-979	8	5	the	the	DET
admet-979	8	6	quality	quality	NOUN
admet-979	8	7	of	of	ADP
admet-979	8	8	the	the	DET
admet-979	8	9	input	input	NOUN
admet-979	8	10	experimental	experimental	ADJ
admet-979	8	11	data	datum	NOUN
admet-979	8	12	and	and	CCONJ
admet-979	8	13	its	its	PRON
admet-979	8	14	influence	influence	NOUN
admet-979	8	15	on	on	ADP
admet-979	8	16	model	model	NOUN
admet-979	8	17	performance	performance	NOUN
admet-979	8	18	has	have	AUX
admet-979	8	19	been	be	AUX
admet-979	8	20	frequently	frequently	ADV
admet-979	8	21	discussed	discuss	VERB
admet-979	8	22	.	.	PUNCT
admet-979	9	1	in	in	ADP
admet-979	9	2	our	our	PRON
admet-979	9	3	previous	previous	ADJ
admet-979	9	4	study	study	NOUN
admet-979	9	5	,	,	PUNCT
admet-979	9	6	we	we	PRON
admet-979	9	7	developed	develop	VERB
admet-979	9	8	a	a	DET
admet-979	9	9	computational	computational	ADJ
admet-979	9	10	model	model	NOUN
admet-979	9	11	for	for	ADP
admet-979	9	12	aqueous	aqueous	ADJ
admet-979	9	13	solubility	solubility	NOUN
admet-979	9	14	based	base	VERB
admet-979	9	15	on	on	ADP
admet-979	9	16	recursive	recursive	ADJ
admet-979	9	17	random	random	ADJ
admet-979	9	18	forest	forest	NOUN
admet-979	9	19	approaches	approach	NOUN
admet-979	9	20	.	.	PUNCT
admet-979	10	1	the	the	DET
admet-979	10	2	aim	aim	NOUN
admet-979	10	3	of	of	ADP
admet-979	10	4	the	the	DET
admet-979	10	5	current	current	ADJ
admet-979	10	6	commentary	commentary	NOUN
admet-979	10	7	is	be	AUX
admet-979	10	8	to	to	PART
admet-979	10	9	analyse	analyse	VERB
admet-979	10	10	the	the	DET
admet-979	10	11	performance	performance	NOUN
admet-979	10	12	of	of	ADP
admet-979	10	13	this	this	PRON
admet-979	10	14	already	already	ADV
admet-979	10	15	trained	train	VERB
admet-979	10	16	predictive	predictive	ADJ
admet-979	10	17	model	model	NOUN
admet-979	10	18	on	on	ADP
admet-979	10	19	the	the	DET
admet-979	10	20	molecules	molecule	NOUN
admet-979	10	21	of	of	ADP
admet-979	10	22	the	the	DET
admet-979	10	23	second	second	ADJ
admet-979	10	24	“	"	PUNCT
admet-979	10	25	solubility	solubility	NOUN
admet-979	10	26	challenge	challenge	NOUN
admet-979	10	27	”	"	PUNCT
admet-979	10	28	.	.	PUNCT
admet-979	11	1	even	even	ADV
admet-979	11	2	when	when	SCONJ
admet-979	11	3	our	our	PRON
admet-979	11	4	training	training	NOUN
admet-979	11	5	set	set	NOUN
admet-979	11	6	has	have	VERB
admet-979	11	7	inconsistencies	inconsistency	NOUN
admet-979	11	8	related	relate	VERB
admet-979	11	9	to	to	ADP
admet-979	11	10	the	the	DET
admet-979	11	11	ph	ph	ADJ
admet-979	11	12	,	,	PUNCT
admet-979	11	13	solid	solid	ADJ
admet-979	11	14	form	form	NOUN
admet-979	11	15	and	and	CCONJ
admet-979	11	16	temperature	temperature	NOUN
admet-979	11	17	conditions	condition	NOUN
admet-979	11	18	of	of	ADP
admet-979	11	19	the	the	DET
admet-979	11	20	solubility	solubility	NOUN
admet-979	11	21	measurements	measurement	NOUN
admet-979	11	22	,	,	PUNCT
admet-979	11	23	the	the	DET
admet-979	11	24	model	model	NOUN
admet-979	11	25	was	be	AUX
admet-979	11	26	able	able	ADJ
admet-979	11	27	to	to	PART
admet-979	11	28	predict	predict	VERB
admet-979	11	29	the	the	DET
admet-979	11	30	two	two	NUM
admet-979	11	31	sets	set	NOUN
admet-979	11	32	from	from	ADP
admet-979	11	33	the	the	DET
admet-979	11	34	second	second	ADJ
admet-979	11	35	“	"	PUNCT
admet-979	11	36	solubility	solubility	NOUN
admet-979	11	37	challenge	challenge	NOUN
admet-979	11	38	”	"	PUNCT
admet-979	11	39	with	with	ADP
admet-979	11	40	statistics	statistic	NOUN
admet-979	11	41	comparable	comparable	ADJ
admet-979	11	42	to	to	ADP
admet-979	11	43	those	those	PRON
admet-979	11	44	of	of	ADP
admet-979	11	45	the	the	DET
admet-979	11	46	top	top	ADJ
admet-979	11	47	ranked	rank	VERB
admet-979	11	48	models	model	NOUN
admet-979	11	49	.	.	PUNCT
admet-979	12	1	finally	finally	ADV
admet-979	12	2	,	,	PUNCT
admet-979	12	3	we	we	PRON
admet-979	12	4	provided	provide	VERB
admet-979	12	5	a	a	DET
admet-979	12	6	knime	knime	ADJ
admet-979	12	7	automated	automate	VERB
admet-979	12	8	workflow	workflow	NOUN
admet-979	12	9	to	to	PART
admet-979	12	10	predict	predict	VERB
admet-979	12	11	aqueous	aqueous	ADJ
admet-979	12	12	solubility	solubility	NOUN
admet-979	12	13	of	of	ADP
admet-979	12	14	new	new	ADJ
admet-979	12	15	drug	drug	NOUN
admet-979	12	16	candidates	candidate	NOUN
admet-979	12	17	,	,	PUNCT
admet-979	12	18	during	during	ADP
admet-979	12	19	the	the	DET
admet-979	12	20	early	early	ADJ
admet-979	12	21	stages	stage	NOUN
admet-979	12	22	of	of	ADP
admet-979	12	23	drug	drug	NOUN
admet-979	12	24	discovery	discovery	NOUN
admet-979	12	25	and	and	CCONJ
admet-979	12	26	development	development	NOUN
admet-979	12	27	,	,	PUNCT
admet-979	12	28	for	for	ADP
admet-979	12	29	ensuring	ensure	VERB
admet-979	12	30	the	the	DET
admet-979	12	31	applicability	applicability	NOUN
admet-979	12	32	and	and	CCONJ
admet-979	12	33	reproducibility	reproducibility	NOUN
admet-979	12	34	of	of	ADP
admet-979	12	35	our	our	PRON
admet-979	12	36	model	model	NOUN
admet-979	12	37	.	.	PUNCT
admet-979	13	1	©	©	NOUN
admet-979	13	2	2021	2021	NUM
admet-979	13	3	by	by	ADP
admet-979	13	4	the	the	DET
admet-979	13	5	authors	author	NOUN
admet-979	13	6	.	.	PUNCT
admet-979	14	1	this	this	DET
admet-979	14	2	article	article	NOUN
admet-979	14	3	is	be	AUX
admet-979	14	4	an	an	DET
admet-979	14	5	open	open	ADJ
admet-979	14	6	-	-	PUNCT
admet-979	14	7	access	access	NOUN
admet-979	14	8	article	article	NOUN
admet-979	14	9	distributed	distribute	VERB
admet-979	14	10	under	under	ADP
admet-979	14	11	the	the	DET
admet-979	14	12	terms	term	NOUN
admet-979	14	13	and	and	CCONJ
admet-979	14	14	conditions	condition	NOUN
admet-979	14	15	of	of	ADP
admet-979	14	16	the	the	DET
admet-979	14	17	creative	creative	ADJ
admet-979	14	18	commons	common	NOUN
admet-979	14	19	attribution	attribution	NOUN
admet-979	14	20	license	license	NOUN
admet-979	14	21	(	(	PUNCT
admet-979	14	22	http://creativecommons.org/licenses/by/4.0/	http://creativecommons.org/licenses/by/4.0/	PROPN
admet-979	14	23	)	)	PUNCT
admet-979	14	24	.	.	PUNCT
admet-979	15	1	keywords	keyword	VERB
admet-979	15	2	second	second	ADJ
admet-979	15	3	solubility	solubility	NOUN
admet-979	15	4	challenge	challenge	NOUN
admet-979	15	5	;	;	PUNCT
admet-979	15	6	quantitative	quantitative	ADJ
admet-979	15	7	structure	structure	NOUN
admet-979	15	8	-	-	PUNCT
admet-979	15	9	property	property	NOUN
admet-979	15	10	relationship	relationship	NOUN
admet-979	15	11	(	(	PUNCT
admet-979	15	12	qspr	qspr	PROPN
admet-979	15	13	)	)	PUNCT
admet-979	15	14	;	;	PUNCT
admet-979	15	15	knime	knime	ADJ
admet-979	15	16	;	;	PUNCT
admet-979	15	17	aqueous	aqueous	ADJ
admet-979	15	18	solubility	solubility	NOUN
admet-979	15	19	;	;	PUNCT
admet-979	15	20	adme	adme	PROPN
admet-979	15	21	;	;	PUNCT
admet-979	15	22	machine	machine	NOUN
admet-979	15	23	learning	learning	NOUN
admet-979	15	24	;	;	PUNCT
admet-979	15	25	random	random	ADJ
admet-979	15	26	forest	forest	NOUN
admet-979	15	27	;	;	PUNCT
admet-979	15	28	supervised	supervise	VERB
admet-979	15	29	recursive	recursive	ADJ
admet-979	15	30	variable	variable	ADJ
admet-979	15	31	selection	selection	NOUN
admet-979	15	32	introduction	introduction	NOUN
admet-979	15	33	pharmacokinetic	pharmacokinetic	ADJ
admet-979	15	34	parameters	parameter	NOUN
admet-979	15	35	are	be	AUX
admet-979	15	36	usually	usually	ADV
admet-979	15	37	influenced	influence	VERB
admet-979	15	38	by	by	ADP
admet-979	15	39	a	a	DET
admet-979	15	40	combination	combination	NOUN
admet-979	15	41	of	of	ADP
admet-979	15	42	different	different	ADJ
admet-979	15	43	physicochemical	physicochemical	ADJ
admet-979	15	44	properties	property	NOUN
admet-979	15	45	.	.	PUNCT
admet-979	16	1	among	among	ADP
admet-979	16	2	these	these	PRON
admet-979	16	3	,	,	PUNCT
admet-979	16	4	solubility	solubility	NOUN
admet-979	16	5	has	have	AUX
admet-979	16	6	occupied	occupy	VERB
admet-979	16	7	a	a	DET
admet-979	16	8	very	very	ADV
admet-979	16	9	important	important	ADJ
admet-979	16	10	role	role	NOUN
admet-979	16	11	due	due	ADP
admet-979	16	12	to	to	ADP
admet-979	16	13	its	its	PRON
admet-979	16	14	influence	influence	NOUN
admet-979	16	15	on	on	ADP
admet-979	16	16	the	the	DET
admet-979	16	17	absorption	absorption	NOUN
admet-979	16	18	process	process	NOUN
admet-979	16	19	.	.	PUNCT
admet-979	17	1	the	the	DET
admet-979	17	2	need	need	NOUN
admet-979	17	3	to	to	PART
admet-979	17	4	balance	balance	VERB
admet-979	17	5	solubility	solubility	NOUN
admet-979	17	6	,	,	PUNCT
admet-979	17	7	avoiding	avoid	VERB
admet-979	17	8	excess	excess	ADJ
admet-979	17	9	or	or	CCONJ
admet-979	17	10	insufficiency	insufficiency	NOUN
admet-979	17	11	,	,	PUNCT
admet-979	17	12	is	be	AUX
admet-979	17	13	a	a	DET
admet-979	17	14	challenge	challenge	NOUN
admet-979	17	15	from	from	ADP
admet-979	17	16	the	the	DET
admet-979	17	17	perspective	perspective	NOUN
admet-979	17	18	of	of	ADP
admet-979	17	19	drug	drug	NOUN
admet-979	17	20	discovery	discovery	NOUN
admet-979	17	21	.	.	PUNCT
admet-979	18	1	in	in	ADP
admet-979	18	2	this	this	DET
admet-979	18	3	regard	regard	NOUN
admet-979	18	4	,	,	PUNCT
admet-979	18	5	several	several	ADJ
admet-979	18	6	research	research	NOUN
admet-979	18	7	efforts	effort	NOUN
admet-979	18	8	have	have	AUX
admet-979	18	9	been	be	AUX
admet-979	18	10	made	make	VERB
admet-979	18	11	to	to	PART
admet-979	18	12	provide	provide	VERB
admet-979	18	13	accurate	accurate	ADJ
admet-979	18	14	prediction	prediction	NOUN
admet-979	18	15	of	of	ADP
admet-979	18	16	aqueous	aqueous	ADJ
admet-979	18	17	solubility	solubility	NOUN
admet-979	18	18	through	through	ADP
admet-979	18	19	quantitative	quantitative	ADJ
admet-979	18	20	structure	structure	NOUN
admet-979	18	21	-	-	PUNCT
admet-979	18	22	property	property	NOUN
admet-979	18	23	relationship	relationship	NOUN
admet-979	18	24	(	(	PUNCT
admet-979	18	25	qspr	qspr	NOUN
admet-979	18	26	)	)	PUNCT
admet-979	18	27	approaches	approach	NOUN
admet-979	18	28	.	.	PUNCT
admet-979	19	1	undoubtedly	undoubtedly	ADV
admet-979	19	2	,	,	PUNCT
admet-979	19	3	the	the	DET
admet-979	19	4	first	first	ADJ
admet-979	19	5	http://dx.doi.org/10.5599/admet.979	http://dx.doi.org/10.5599/admet.979	NOUN
admet-979	19	6	https://doi.org/10.5599/admet.979	https://doi.org/10.5599/admet.979	PUNCT
admet-979	19	7	http://www.pub.iapchem.org/ojs/index.php/admet/index	http://www.pub.iapchem.org/ojs/index.php/admet/index	PROPN
admet-979	19	8	mailto:macabreraster@gmail.com	mailto:macabreraster@gmail.com	PROPN
admet-979	19	9	mailto:christophe.molina@pikairos.com	mailto:christophe.molina@pikairos.com	PROPN
admet-979	19	10	http://creativecommons.org/licenses/by/4.0/	http://creativecommons.org/licenses/by/4.0/	PROPN
admet-979	19	11	falcón	falcón	PROPN
admet-979	19	12	-	-	PUNCT
admet-979	19	13	cano	cano	PROPN
admet-979	19	14	et	et	PROPN
admet-979	19	15	al	al	PROPN
admet-979	19	16	.	.	PROPN
admet-979	19	17	admet	admet	PROPN
admet-979	19	18	&	&	CCONJ
admet-979	19	19	dmpk	dmpk	PROPN
admet-979	19	20	9(3	9(3	NUM
admet-979	19	21	)	)	PUNCT
admet-979	19	22	(	(	PUNCT
admet-979	19	23	2021	2021	NUM
admet-979	19	24	)	)	PUNCT
admet-979	19	25	209	209	NUM
admet-979	19	26	-	-	SYM
admet-979	19	27	218	218	NUM
admet-979	19	28	210	210	NUM
admet-979	19	29	and	and	CCONJ
admet-979	19	30	second	second	ADJ
admet-979	19	31	“	"	PUNCT
admet-979	19	32	solubility	solubility	NOUN
admet-979	19	33	challenges	challenge	NOUN
admet-979	19	34	”	"	PUNCT
admet-979	19	35	proposed	propose	VERB
admet-979	19	36	by	by	ADP
admet-979	19	37	llinas	llina	NOUN
admet-979	19	38	et	et	PROPN
admet-979	19	39	al	al	PROPN
admet-979	19	40	.	.	PROPN
admet-979	19	41	have	have	AUX
admet-979	19	42	been	be	AUX
admet-979	19	43	a	a	DET
admet-979	19	44	very	very	ADV
admet-979	19	45	effective	effective	ADJ
admet-979	19	46	indicator	indicator	NOUN
admet-979	19	47	of	of	ADP
admet-979	19	48	the	the	DET
admet-979	19	49	progress	progress	NOUN
admet-979	19	50	and	and	CCONJ
admet-979	19	51	state	state	NOUN
admet-979	19	52	-	-	PUNCT
admet-979	19	53	of	of	ADP
admet-979	19	54	-	-	PUNCT
admet-979	19	55	art	art	NOUN
admet-979	19	56	of	of	ADP
admet-979	19	57	solubility	solubility	NOUN
admet-979	19	58	estimation	estimation	NOUN
admet-979	19	59	[	[	X
admet-979	19	60	1,2	1,2	NUM
admet-979	19	61	]	]	PUNCT
admet-979	19	62	.	.	PUNCT
admet-979	20	1	recently	recently	ADV
admet-979	20	2	,	,	PUNCT
admet-979	20	3	llinas	llinas	PROPN
admet-979	20	4	et	et	PROPN
admet-979	20	5	al	al	PROPN
admet-979	20	6	.	.	PROPN
admet-979	20	7	have	have	AUX
admet-979	20	8	reviewed	review	VERB
admet-979	20	9	the	the	DET
admet-979	20	10	results	result	NOUN
admet-979	20	11	of	of	ADP
admet-979	20	12	the	the	DET
admet-979	20	13	second	second	ADJ
admet-979	20	14	“	"	PUNCT
admet-979	20	15	solubility	solubility	NOUN
admet-979	20	16	challenge	challenge	NOUN
admet-979	20	17	”	"	PUNCT
admet-979	20	18	to	to	PART
admet-979	20	19	analyse	analyse	VERB
admet-979	20	20	the	the	DET
admet-979	20	21	evolution	evolution	NOUN
admet-979	20	22	of	of	ADP
admet-979	20	23	the	the	DET
admet-979	20	24	computational	computational	ADJ
admet-979	20	25	methods	method	NOUN
admet-979	20	26	used	use	VERB
admet-979	20	27	in	in	ADP
admet-979	20	28	this	this	DET
admet-979	20	29	prediction	prediction	NOUN
admet-979	20	30	task	task	NOUN
admet-979	20	31	and	and	CCONJ
admet-979	20	32	the	the	DET
admet-979	20	33	influence	influence	NOUN
admet-979	20	34	of	of	ADP
admet-979	20	35	data	datum	NOUN
admet-979	20	36	quality	quality	NOUN
admet-979	20	37	on	on	ADP
admet-979	20	38	the	the	DET
admet-979	20	39	results	result	NOUN
admet-979	20	40	[	[	X
admet-979	20	41	3	3	NUM
admet-979	20	42	]	]	PUNCT
admet-979	20	43	.	.	PUNCT
admet-979	21	1	in	in	ADP
admet-979	21	2	our	our	PRON
admet-979	21	3	previous	previous	ADJ
admet-979	21	4	publication	publication	NOUN
admet-979	21	5	,	,	PUNCT
admet-979	21	6	we	we	PRON
admet-979	21	7	presented	present	VERB
admet-979	21	8	a	a	DET
admet-979	21	9	new	new	ADJ
admet-979	21	10	method	method	NOUN
admet-979	21	11	based	base	VERB
admet-979	21	12	on	on	ADP
admet-979	21	13	recursive	recursive	ADJ
admet-979	21	14	random	random	ADJ
admet-979	21	15	forest	forest	NOUN
admet-979	21	16	approaches	approach	NOUN
admet-979	21	17	to	to	PART
admet-979	21	18	predict	predict	VERB
admet-979	21	19	aqueous	aqueous	ADJ
admet-979	21	20	solubility	solubility	NOUN
admet-979	21	21	values	value	NOUN
admet-979	21	22	of	of	ADP
admet-979	21	23	drug	drug	NOUN
admet-979	21	24	and	and	CCONJ
admet-979	21	25	drug	drug	NOUN
admet-979	21	26	-	-	PUNCT
admet-979	21	27	like	like	ADJ
admet-979	21	28	molecules	molecule	NOUN
admet-979	21	29	[	[	X
admet-979	21	30	4	4	NUM
admet-979	21	31	]	]	PUNCT
admet-979	21	32	.	.	PUNCT
admet-979	22	1	it	it	PRON
admet-979	22	2	was	be	AUX
admet-979	22	3	based	base	VERB
admet-979	22	4	on	on	ADP
admet-979	22	5	the	the	DET
admet-979	22	6	development	development	NOUN
admet-979	22	7	of	of	ADP
admet-979	22	8	two	two	NUM
admet-979	22	9	novel	novel	ADJ
admet-979	22	10	recursive	recursive	ADJ
admet-979	22	11	machine	machine	NOUN
admet-979	22	12	-	-	PUNCT
admet-979	22	13	learning	learn	VERB
admet-979	22	14	approaches	approach	NOUN
admet-979	22	15	used	use	VERB
admet-979	22	16	for	for	ADP
admet-979	22	17	data	datum	NOUN
admet-979	22	18	cleaning	cleaning	NOUN
admet-979	22	19	and	and	CCONJ
admet-979	22	20	variable	variable	ADJ
admet-979	22	21	selection	selection	NOUN
admet-979	22	22	,	,	PUNCT
admet-979	22	23	and	and	CCONJ
admet-979	22	24	a	a	DET
admet-979	22	25	consensus	consensus	NOUN
admet-979	22	26	model	model	NOUN
admet-979	22	27	generated	generate	VERB
admet-979	22	28	by	by	ADP
admet-979	22	29	the	the	DET
admet-979	22	30	combination	combination	NOUN
admet-979	22	31	of	of	ADP
admet-979	22	32	regression	regression	NOUN
admet-979	22	33	and	and	CCONJ
admet-979	22	34	classification	classification	NOUN
admet-979	22	35	algorithms	algorithm	NOUN
admet-979	22	36	.	.	PUNCT
admet-979	23	1	this	this	DET
admet-979	23	2	model	model	NOUN
admet-979	23	3	was	be	AUX
admet-979	23	4	able	able	ADJ
admet-979	23	5	to	to	PART
admet-979	23	6	provide	provide	VERB
admet-979	23	7	good	good	ADJ
admet-979	23	8	solubility	solubility	NOUN
admet-979	23	9	prediction	prediction	NOUN
admet-979	23	10	compared	compare	VERB
admet-979	23	11	to	to	ADP
admet-979	23	12	many	many	ADJ
admet-979	23	13	of	of	ADP
admet-979	23	14	the	the	DET
admet-979	23	15	models	model	NOUN
admet-979	23	16	described	describe	VERB
admet-979	23	17	in	in	ADP
admet-979	23	18	the	the	DET
admet-979	23	19	literature	literature	NOUN
admet-979	23	20	.	.	PUNCT
admet-979	24	1	considering	consider	VERB
admet-979	24	2	that	that	SCONJ
admet-979	24	3	our	our	PRON
admet-979	24	4	model	model	NOUN
admet-979	24	5	was	be	AUX
admet-979	24	6	developed	develop	VERB
admet-979	24	7	from	from	ADP
admet-979	24	8	a	a	DET
admet-979	24	9	database	database	NOUN
admet-979	24	10	of	of	ADP
admet-979	24	11	aqueous	aqueous	ADJ
admet-979	24	12	solubility	solubility	NOUN
admet-979	24	13	values	value	NOUN
admet-979	24	14	with	with	ADP
admet-979	24	15	limited	limited	ADJ
admet-979	24	16	information	information	NOUN
admet-979	24	17	on	on	ADP
admet-979	24	18	the	the	DET
admet-979	24	19	experimental	experimental	ADJ
admet-979	24	20	conditions	condition	NOUN
admet-979	24	21	of	of	ADP
admet-979	24	22	the	the	DET
admet-979	24	23	solubility	solubility	NOUN
admet-979	24	24	assay	assay	AUX
admet-979	24	25	,	,	PUNCT
admet-979	24	26	could	could	AUX
admet-979	24	27	our	our	PRON
admet-979	24	28	model	model	NOUN
admet-979	24	29	successfully	successfully	ADV
admet-979	24	30	predict	predict	VERB
admet-979	24	31	the	the	DET
admet-979	24	32	intrinsic	intrinsic	ADJ
admet-979	24	33	solubility	solubility	NOUN
admet-979	24	34	values	value	NOUN
admet-979	24	35	of	of	ADP
admet-979	24	36	the	the	DET
admet-979	24	37	two	two	NUM
admet-979	24	38	sets	set	NOUN
admet-979	24	39	of	of	ADP
admet-979	24	40	drugs	drug	NOUN
admet-979	24	41	used	use	VERB
admet-979	24	42	in	in	ADP
admet-979	24	43	the	the	DET
admet-979	24	44	second	second	ADJ
admet-979	24	45	"	"	PUNCT
admet-979	24	46	solubility	solubility	NOUN
admet-979	24	47	challenge	challenge	NOUN
admet-979	24	48	"	"	PUNCT
admet-979	24	49	?	?	PUNCT
admet-979	25	1	the	the	DET
admet-979	25	2	present	present	ADJ
admet-979	25	3	study	study	NOUN
admet-979	25	4	describes	describe	VERB
admet-979	25	5	the	the	DET
admet-979	25	6	performance	performance	NOUN
admet-979	25	7	of	of	ADP
admet-979	25	8	our	our	PRON
admet-979	25	9	model	model	NOUN
admet-979	25	10	with	with	ADP
admet-979	25	11	the	the	DET
admet-979	25	12	molecules	molecule	NOUN
admet-979	25	13	of	of	ADP
admet-979	25	14	the	the	DET
admet-979	25	15	second	second	ADJ
admet-979	25	16	“	"	PUNCT
admet-979	25	17	solubility	solubility	NOUN
admet-979	25	18	challenge	challenge	NOUN
admet-979	25	19	”	"	PUNCT
admet-979	25	20	and	and	CCONJ
admet-979	25	21	the	the	DET
admet-979	25	22	comparison	comparison	NOUN
admet-979	25	23	of	of	ADP
admet-979	25	24	the	the	DET
admet-979	25	25	results	result	NOUN
admet-979	25	26	with	with	ADP
admet-979	25	27	those	those	PRON
admet-979	25	28	obtained	obtain	VERB
admet-979	25	29	with	with	ADP
admet-979	25	30	the	the	DET
admet-979	25	31	best	good	ADJ
admet-979	25	32	performing	performing	NOUN
admet-979	25	33	models	model	NOUN
admet-979	25	34	of	of	ADP
admet-979	25	35	the	the	DET
admet-979	25	36	competition	competition	NOUN
admet-979	25	37	.	.	PUNCT
admet-979	26	1	it	it	PRON
admet-979	26	2	is	be	AUX
admet-979	26	3	necessary	necessary	ADJ
admet-979	26	4	to	to	PART
admet-979	26	5	clarify	clarify	VERB
admet-979	26	6	that	that	SCONJ
admet-979	26	7	,	,	PUNCT
admet-979	26	8	for	for	ADP
admet-979	26	9	this	this	DET
admet-979	26	10	task	task	NOUN
admet-979	26	11	,	,	PUNCT
admet-979	26	12	the	the	DET
admet-979	26	13	model	model	NOUN
admet-979	26	14	was	be	AUX
admet-979	26	15	not	not	PART
admet-979	26	16	trained	train	VERB
admet-979	26	17	,	,	PUNCT
admet-979	26	18	retrained	retrain	VERB
admet-979	26	19	or	or	CCONJ
admet-979	26	20	optimized	optimize	VERB
admet-979	26	21	based	base	VERB
admet-979	26	22	on	on	ADP
admet-979	26	23	the	the	DET
admet-979	26	24	molecules	molecule	NOUN
admet-979	26	25	of	of	ADP
admet-979	26	26	the	the	DET
admet-979	26	27	challenge	challenge	NOUN
admet-979	26	28	tests	test	NOUN
admet-979	26	29	,	,	PUNCT
admet-979	26	30	i.e.	i.e.	X
admet-979	26	31	,	,	PUNCT
admet-979	26	32	the	the	DET
admet-979	26	33	model	model	NOUN
admet-979	26	34	parameters	parameter	NOUN
admet-979	26	35	or	or	CCONJ
admet-979	26	36	hyper	hyper	NOUN
admet-979	26	37	-	-	NOUN
admet-979	26	38	parameters	parameter	NOUN
admet-979	26	39	remained	remain	VERB
admet-979	26	40	exactly	exactly	ADV
admet-979	26	41	the	the	DET
admet-979	26	42	same	same	ADJ
admet-979	26	43	as	as	ADP
admet-979	26	44	those	those	PRON
admet-979	26	45	set	set	VERB
admet-979	26	46	in	in	ADP
admet-979	26	47	previously	previously	ADV
admet-979	26	48	published	publish	VERB
admet-979	26	49	work	work	NOUN
admet-979	26	50	[	[	X
admet-979	26	51	4	4	NUM
admet-979	26	52	]	]	PUNCT
admet-979	26	53	.	.	PUNCT
admet-979	27	1	materials	material	NOUN
admet-979	27	2	and	and	CCONJ
admet-979	27	3	methods	method	NOUN
admet-979	27	4	challenge	challenge	NOUN
admet-979	27	5	sets	set	VERB
admet-979	27	6	the	the	DET
admet-979	27	7	second	second	ADJ
admet-979	27	8	“	"	PUNCT
admet-979	27	9	solubility	solubility	NOUN
admet-979	27	10	challenge	challenge	NOUN
admet-979	27	11	”	"	PUNCT
admet-979	27	12	consisted	consist	VERB
admet-979	27	13	of	of	ADP
admet-979	27	14	evaluating	evaluate	VERB
admet-979	27	15	the	the	DET
admet-979	27	16	intrinsic	intrinsic	ADJ
admet-979	27	17	solubility	solubility	NOUN
admet-979	27	18	estimation	estimation	NOUN
admet-979	27	19	of	of	ADP
admet-979	27	20	two	two	NUM
admet-979	27	21	sets	set	NOUN
admet-979	27	22	of	of	ADP
admet-979	27	23	drugs	drug	NOUN
admet-979	27	24	.	.	PUNCT
admet-979	28	1	the	the	DET
admet-979	28	2	first	first	ADJ
admet-979	28	3	set	set	NOUN
admet-979	28	4	is	be	AUX
admet-979	28	5	composed	compose	VERB
admet-979	28	6	of	of	ADP
admet-979	28	7	100	100	NUM
admet-979	28	8	drugs	drug	NOUN
admet-979	28	9	with	with	ADP
admet-979	28	10	an	an	DET
admet-979	28	11	average	average	ADJ
admet-979	28	12	inter	inter	ADJ
admet-979	28	13	-	-	ADJ
admet-979	28	14	laboratory	laboratory	ADJ
admet-979	28	15	standard	standard	ADJ
admet-979	28	16	deviation	deviation	NOUN
admet-979	28	17	estimated	estimate	VERB
admet-979	28	18	of	of	ADP
admet-979	28	19	~0.17	~0.17	X
admet-979	28	20	log	log	NOUN
admet-979	28	21	units	unit	NOUN
admet-979	28	22	.	.	PUNCT
admet-979	29	1	the	the	DET
admet-979	29	2	second	second	ADJ
admet-979	29	3	test	test	NOUN
admet-979	29	4	set	set	VERB
admet-979	29	5	consists	consist	VERB
admet-979	29	6	of	of	ADP
admet-979	29	7	32	32	NUM
admet-979	29	8	“	"	PUNCT
admet-979	29	9	difficult	difficult	ADJ
admet-979	29	10	”	"	PUNCT
admet-979	29	11	drugs	drug	NOUN
admet-979	29	12	,	,	PUNCT
admet-979	29	13	characterized	characterize	VERB
admet-979	29	14	by	by	ADP
admet-979	29	15	poor	poor	ADJ
admet-979	29	16	inter	inter	ADJ
admet-979	29	17	-	-	ADJ
admet-979	29	18	laboratory	laboratory	ADJ
admet-979	29	19	reproducibility	reproducibility	NOUN
admet-979	29	20	:	:	PUNCT
admet-979	29	21	standard	standard	ADJ
admet-979	29	22	deviation	deviation	NOUN
admet-979	29	23	~0.62	~0.62	NOUN
admet-979	29	24	log	log	NOUN
admet-979	29	25	units	unit	NOUN
admet-979	29	26	.	.	PUNCT
admet-979	30	1	a	a	DET
admet-979	30	2	detailed	detailed	ADJ
admet-979	30	3	list	list	NOUN
admet-979	30	4	of	of	ADP
admet-979	30	5	these	these	DET
admet-979	30	6	molecules	molecule	NOUN
admet-979	30	7	have	have	AUX
admet-979	30	8	been	be	AUX
admet-979	30	9	shown	show	VERB
admet-979	30	10	in	in	ADP
admet-979	30	11	a	a	DET
admet-979	30	12	previous	previous	ADJ
admet-979	30	13	paper	paper	NOUN
admet-979	30	14	[	[	X
admet-979	30	15	3	3	NUM
admet-979	30	16	]	]	PUNCT
admet-979	30	17	.	.	PUNCT
admet-979	31	1	software	software	VERB
admet-979	31	2	the	the	DET
admet-979	31	3	konstanz	konstanz	PROPN
admet-979	31	4	information	information	NOUN
admet-979	31	5	miner	miner	NOUN
admet-979	31	6	(	(	PUNCT
admet-979	31	7	knime	knime	PROPN
admet-979	31	8	)	)	PUNCT
admet-979	31	9	is	be	AUX
admet-979	31	10	a	a	DET
admet-979	31	11	free	free	ADJ
admet-979	31	12	and	and	CCONJ
admet-979	31	13	public	public	ADJ
admet-979	31	14	software	software	NOUN
admet-979	31	15	tool	tool	NOUN
admet-979	31	16	that	that	PRON
admet-979	31	17	has	have	AUX
admet-979	31	18	become	become	VERB
admet-979	31	19	one	one	NUM
admet-979	31	20	of	of	ADP
admet-979	31	21	the	the	DET
admet-979	31	22	main	main	ADJ
admet-979	31	23	analytical	analytical	ADJ
admet-979	31	24	platforms	platform	NOUN
admet-979	31	25	for	for	ADP
admet-979	31	26	innovation	innovation	NOUN
admet-979	31	27	,	,	PUNCT
admet-979	31	28	data	datum	NOUN
admet-979	31	29	mining	mining	NOUN
admet-979	31	30	and	and	CCONJ
admet-979	31	31	machine	machine	NOUN
admet-979	31	32	learning	learning	NOUN
admet-979	31	33	.	.	PUNCT
admet-979	32	1	the	the	DET
admet-979	32	2	flexibility	flexibility	NOUN
admet-979	32	3	of	of	ADP
admet-979	32	4	workflows	workflow	NOUN
admet-979	32	5	developed	develop	VERB
admet-979	32	6	in	in	ADP
admet-979	32	7	knime	knime	NOUN
admet-979	32	8	to	to	PART
admet-979	32	9	include	include	VERB
admet-979	32	10	different	different	ADJ
admet-979	32	11	tools	tool	NOUN
admet-979	32	12	allows	allow	VERB
admet-979	32	13	users	user	NOUN
admet-979	32	14	to	to	PART
admet-979	32	15	read	read	VERB
admet-979	32	16	,	,	PUNCT
admet-979	32	17	create	create	VERB
admet-979	32	18	,	,	PUNCT
admet-979	32	19	edit	edit	NOUN
admet-979	32	20	,	,	PUNCT
admet-979	32	21	train	train	NOUN
admet-979	32	22	and	and	CCONJ
admet-979	32	23	test	test	NOUN
admet-979	32	24	machine	machine	NOUN
admet-979	32	25	learning	learning	NOUN
admet-979	32	26	models	model	NOUN
admet-979	32	27	,	,	PUNCT
admet-979	32	28	greatly	greatly	ADV
admet-979	32	29	facilitating	facilitate	VERB
admet-979	32	30	the	the	DET
admet-979	32	31	automation	automation	NOUN
admet-979	32	32	of	of	ADP
admet-979	32	33	predictions	prediction	NOUN
admet-979	32	34	and	and	CCONJ
admet-979	32	35	application	application	NOUN
admet-979	32	36	by	by	ADP
admet-979	32	37	any	any	DET
admet-979	32	38	user	user	NOUN
admet-979	32	39	[	[	X
admet-979	32	40	5,6	5,6	NUM
admet-979	32	41	]	]	PUNCT
admet-979	32	42	.	.	PUNCT
admet-979	33	1	in	in	ADP
admet-979	33	2	this	this	DET
admet-979	33	3	study	study	NOUN
admet-979	33	4	,	,	PUNCT
admet-979	33	5	we	we	PRON
admet-979	33	6	used	use	VERB
admet-979	33	7	the	the	DET
admet-979	33	8	open	open	ADJ
admet-979	33	9	source	source	NOUN
admet-979	33	10	software	software	NOUN
admet-979	33	11	knime	knime	ADJ
admet-979	33	12	analytical	analytical	ADJ
admet-979	33	13	platform	platform	NOUN
admet-979	33	14	version	version	NOUN
admet-979	33	15	4.0.2	4.0.2	NOUN
admet-979	34	1	[	[	X
admet-979	34	2	7	7	X
admet-979	34	3	]	]	PUNCT
admet-979	34	4	and	and	CCONJ
admet-979	34	5	its	its	PRON
admet-979	34	6	free	free	ADJ
admet-979	34	7	complementary	complementary	ADJ
admet-979	34	8	extensions	extension	NOUN
admet-979	34	9	for	for	ADP
admet-979	34	10	transformation	transformation	NOUN
admet-979	34	11	,	,	PUNCT
admet-979	34	12	analysis	analysis	NOUN
admet-979	34	13	,	,	PUNCT
admet-979	34	14	modelling	modelling	NOUN
admet-979	34	15	,	,	PUNCT
admet-979	34	16	data	data	NOUN
admet-979	34	17	visualization	visualization	NOUN
admet-979	34	18	and	and	CCONJ
admet-979	34	19	data	datum	NOUN
admet-979	34	20	prediction	prediction	NOUN
admet-979	34	21	.	.	PUNCT
admet-979	35	1	for	for	ADP
admet-979	35	2	the	the	DET
admet-979	35	3	generation	generation	NOUN
admet-979	35	4	of	of	ADP
admet-979	35	5	molecular	molecular	ADJ
admet-979	35	6	descriptors	descriptor	NOUN
admet-979	35	7	from	from	ADP
admet-979	35	8	structures	structure	NOUN
admet-979	35	9	,	,	PUNCT
admet-979	35	10	the	the	DET
admet-979	35	11	“	"	PUNCT
admet-979	35	12	descriptor	descriptor	NOUN
admet-979	35	13	”	"	PUNCT
admet-979	35	14	node	node	NOUN
admet-979	35	15	from	from	ADP
admet-979	35	16	“	"	PUNCT
admet-979	35	17	alvadesc	alvadesc	PROPN
admet-979	35	18	”	"	PUNCT
admet-979	35	19	extension	extension	NOUN
admet-979	35	20	[	[	X
admet-979	35	21	8	8	NUM
admet-979	35	22	]	]	PUNCT
admet-979	35	23	and	and	CCONJ
admet-979	35	24	the	the	DET
admet-979	35	25	“	"	PUNCT
admet-979	35	26	rdkit	rdkit	ADJ
admet-979	35	27	descriptor	descriptor	NOUN
admet-979	35	28	”	"	PUNCT
admet-979	35	29	node	node	NOUN
admet-979	35	30	[	[	X
admet-979	35	31	9	9	NUM
admet-979	35	32	]	]	PUNCT
admet-979	35	33	were	be	AUX
admet-979	35	34	employed	employ	VERB
admet-979	35	35	.	.	PUNCT
admet-979	36	1	modelling	model	VERB
admet-979	36	2	dataset	dataset	NOUN
admet-979	36	3	to	to	PART
admet-979	36	4	predict	predict	VERB
admet-979	36	5	the	the	DET
admet-979	36	6	molecules	molecule	NOUN
admet-979	36	7	of	of	ADP
admet-979	36	8	the	the	DET
admet-979	36	9	second	second	ADJ
admet-979	36	10	“	"	PUNCT
admet-979	36	11	solubility	solubility	NOUN
admet-979	36	12	challenge	challenge	NOUN
admet-979	36	13	”	"	PUNCT
admet-979	36	14	,	,	PUNCT
admet-979	36	15	we	we	PRON
admet-979	36	16	used	use	VERB
admet-979	36	17	as	as	ADP
admet-979	36	18	the	the	DET
admet-979	36	19	training	training	NOUN
admet-979	36	20	set	set	VERB
admet-979	36	21	the	the	DET
admet-979	36	22	curated	curate	VERB
admet-979	36	23	set	set	NOUN
admet-979	36	24	of	of	ADP
admet-979	36	25	aqueous	aqueous	ADJ
admet-979	36	26	solubility	solubility	NOUN
admet-979	36	27	published	publish	VERB
admet-979	36	28	in	in	ADP
admet-979	36	29	our	our	PRON
admet-979	36	30	previous	previous	ADJ
admet-979	36	31	paper	paper	NOUN
admet-979	36	32	.	.	PUNCT
admet-979	37	1	this	this	DET
admet-979	37	2	set	set	NOUN
admet-979	37	3	consists	consist	VERB
admet-979	37	4	of	of	ADP
admet-979	37	5	two	two	NUM
admet-979	37	6	large	large	ADJ
admet-979	37	7	aqueous	aqueous	ADJ
admet-979	37	8	solubility	solubility	NOUN
admet-979	37	9	databases	database	NOUN
admet-979	37	10	[	[	X
admet-979	37	11	10,11	10,11	NOUN
admet-979	37	12	]	]	X
admet-979	37	13	.	.	PUNCT
admet-979	38	1	for	for	ADP
admet-979	38	2	each	each	DET
admet-979	38	3	molecule	molecule	NOUN
admet-979	38	4	,	,	PUNCT
admet-979	38	5	taking	take	VERB
admet-979	38	6	the	the	DET
admet-979	38	7	smiles	smile	NOUN
admet-979	38	8	(	(	PUNCT
admet-979	38	9	simplified	simplify	VERB
admet-979	38	10	molecular	molecular	ADJ
admet-979	38	11	input	input	NOUN
admet-979	38	12	line	line	NOUN
admet-979	38	13	entry	entry	NOUN
admet-979	38	14	specification	specification	NOUN
admet-979	38	15	)	)	PUNCT
admet-979	38	16	code	code	NOUN
admet-979	38	17	as	as	ADP
admet-979	38	18	input	input	NOUN
admet-979	38	19	format	format	NOUN
admet-979	38	20	,	,	PUNCT
admet-979	38	21	a	a	DET
admet-979	38	22	structure	structure	NOUN
admet-979	38	23	cleaning	cleaning	NOUN
admet-979	38	24	,	,	PUNCT
admet-979	38	25	standardization	standardization	NOUN
admet-979	38	26	,	,	PUNCT
admet-979	38	27	and	and	CCONJ
admet-979	38	28	duplicate	duplicate	ADJ
admet-979	38	29	removal	removal	NOUN
admet-979	38	30	protocol	protocol	NOUN
admet-979	38	31	was	be	AUX
admet-979	38	32	developed	develop	VERB
admet-979	38	33	.	.	PUNCT
admet-979	39	1	the	the	DET
admet-979	39	2	inchi	inchi	NOUN
admet-979	39	3	(	(	PUNCT
admet-979	39	4	iupac	iupac	PROPN
admet-979	39	5	international	international	PROPN
admet-979	39	6	chemical	chemical	PROPN
admet-979	39	7	identifier	identifier	PROPN
admet-979	39	8	)	)	PUNCT
admet-979	39	9	code	code	NOUN
admet-979	39	10	was	be	AUX
admet-979	39	11	used	use	VERB
admet-979	39	12	for	for	ADP
admet-979	39	13	duplicate	duplicate	ADJ
admet-979	39	14	identification	identification	NOUN
admet-979	39	15	and	and	CCONJ
admet-979	39	16	the	the	DET
admet-979	39	17	standard	standard	ADJ
admet-979	39	18	deviation	deviation	NOUN
admet-979	39	19	among	among	ADP
admet-979	39	20	experimental	experimental	ADJ
admet-979	39	21	measurements	measurement	NOUN
admet-979	39	22	was	be	AUX
admet-979	39	23	computed	compute	VERB
admet-979	39	24	.	.	PUNCT
admet-979	40	1	a	a	DET
admet-979	40	2	detailed	detailed	ADJ
admet-979	40	3	description	description	NOUN
admet-979	40	4	of	of	ADP
admet-979	40	5	this	this	DET
admet-979	40	6	procedure	procedure	NOUN
admet-979	40	7	has	have	AUX
admet-979	40	8	been	be	AUX
admet-979	40	9	shown	show	VERB
admet-979	40	10	in	in	ADP
admet-979	40	11	our	our	PRON
admet-979	40	12	previous	previous	ADJ
admet-979	40	13	article	article	NOUN
admet-979	40	14	[	[	X
admet-979	40	15	4	4	NUM
admet-979	40	16	]	]	PUNCT
admet-979	40	17	.	.	PUNCT
admet-979	41	1	although	although	SCONJ
admet-979	41	2	the	the	DET
admet-979	41	3	hypothesis	hypothesis	NOUN
admet-979	41	4	that	that	PRON
admet-979	41	5	-the	-the	DET
admet-979	41	6	admet	admet	PROPN
admet-979	41	7	&	&	CCONJ
admet-979	41	8	dmpk	dmpk	PROPN
admet-979	41	9	9(3	9(3	NUM
admet-979	41	10	)	)	PUNCT
admet-979	41	11	(	(	PUNCT
admet-979	41	12	2021	2021	NUM
admet-979	41	13	)	)	PUNCT
admet-979	41	14	209	209	NUM
admet-979	41	15	-	-	SYM
admet-979	41	16	218	218	NUM
admet-979	41	17	a	a	DET
admet-979	41	18	knime	knime	ADJ
admet-979	41	19	retrospective	retrospective	ADJ
admet-979	41	20	contribution	contribution	NOUN
admet-979	41	21	to	to	ADP
admet-979	41	22	solubility	solubility	NOUN
admet-979	41	23	doi	doi	NOUN
admet-979	41	24	:	:	PUNCT
admet-979	41	25	http://dx.doi.org/10.5599/admet.979	http://dx.doi.org/10.5599/admet.979	NOUN
admet-979	41	26	211	211	NUM
admet-979	41	27	quality	quality	NOUN
admet-979	41	28	of	of	ADP
admet-979	41	29	the	the	DET
admet-979	41	30	experimental	experimental	ADJ
admet-979	41	31	data	data	NOUN
admet-979	41	32	is	be	AUX
admet-979	41	33	the	the	DET
admet-979	41	34	main	main	ADJ
admet-979	41	35	limiting	limit	VERB
admet-979	41	36	factor	factor	NOUN
admet-979	41	37	in	in	ADP
admet-979	41	38	predicting	predict	VERB
admet-979	41	39	aqueous	aqueous	ADJ
admet-979	41	40	solubilityhas	solubilityha	NOUN
admet-979	41	41	been	be	AUX
admet-979	41	42	challenged	challenge	VERB
admet-979	41	43	[	[	X
admet-979	41	44	12	12	NUM
admet-979	41	45	]	]	PUNCT
admet-979	41	46	,	,	PUNCT
admet-979	41	47	any	any	DET
admet-979	41	48	variability	variability	NOUN
admet-979	41	49	in	in	ADP
admet-979	41	50	the	the	DET
admet-979	41	51	experimental	experimental	ADJ
admet-979	41	52	protocol	protocol	NOUN
admet-979	41	53	is	be	AUX
admet-979	41	54	always	always	ADV
admet-979	41	55	“	"	PUNCT
admet-979	41	56	noise	noise	NOUN
admet-979	41	57	”	"	PUNCT
admet-979	41	58	for	for	ADP
admet-979	41	59	in	in	ADP
admet-979	41	60	silico	silico	NOUN
admet-979	41	61	modelling	model	VERB
admet-979	41	62	purposes	purpose	NOUN
admet-979	41	63	.	.	PUNCT
admet-979	42	1	in	in	ADP
admet-979	42	2	this	this	DET
admet-979	42	3	sense	sense	NOUN
admet-979	42	4	,	,	PUNCT
admet-979	42	5	our	our	PRON
admet-979	42	6	model	model	NOUN
admet-979	42	7	had	have	VERB
admet-979	42	8	several	several	ADJ
admet-979	42	9	challenges	challenge	NOUN
admet-979	42	10	such	such	ADJ
admet-979	42	11	as	as	ADP
admet-979	42	12	:	:	PUNCT
admet-979	42	13	1	1	NUM
admet-979	42	14	)	)	PUNCT
admet-979	42	15	the	the	DET
admet-979	42	16	ph	ph	ADJ
admet-979	42	17	value	value	NOUN
admet-979	42	18	for	for	ADP
admet-979	42	19	the	the	DET
admet-979	42	20	solubility	solubility	NOUN
admet-979	42	21	measurement	measurement	NOUN
admet-979	42	22	of	of	ADP
admet-979	42	23	the	the	DET
admet-979	42	24	collected	collect	VERB
admet-979	42	25	compounds	compound	NOUN
admet-979	42	26	was	be	AUX
admet-979	42	27	not	not	PART
admet-979	42	28	stated	state	VERB
admet-979	42	29	,	,	PUNCT
admet-979	42	30	2	2	X
admet-979	42	31	)	)	PUNCT
admet-979	42	32	the	the	DET
admet-979	42	33	solid	solid	ADJ
admet-979	42	34	form	form	NOUN
admet-979	42	35	of	of	ADP
admet-979	42	36	the	the	DET
admet-979	42	37	molecule	molecule	NOUN
admet-979	42	38	(	(	PUNCT
admet-979	42	39	polymorphs	polymorphs	NOUN
admet-979	42	40	,	,	PUNCT
admet-979	42	41	hydrates	hydrate	NOUN
admet-979	42	42	,	,	PUNCT
admet-979	42	43	solvates	solvate	NOUN
admet-979	42	44	,	,	PUNCT
admet-979	42	45	amorphous	amorphous	ADJ
admet-979	42	46	)	)	PUNCT
admet-979	42	47	was	be	AUX
admet-979	42	48	not	not	PART
admet-979	42	49	characterized	characterize	VERB
admet-979	42	50	in	in	ADP
admet-979	42	51	the	the	DET
admet-979	42	52	reported	report	VERB
admet-979	42	53	solubility	solubility	NOUN
admet-979	42	54	measurements	measurement	NOUN
admet-979	42	55	,	,	PUNCT
admet-979	42	56	3	3	X
admet-979	42	57	)	)	PUNCT
admet-979	42	58	it	it	PRON
admet-979	42	59	was	be	AUX
admet-979	42	60	not	not	PART
admet-979	42	61	possible	possible	ADJ
admet-979	42	62	to	to	PART
admet-979	42	63	verify	verify	VERB
admet-979	42	64	the	the	DET
admet-979	42	65	type	type	NOUN
admet-979	42	66	of	of	ADP
admet-979	42	67	solubility	solubility	NOUN
admet-979	42	68	measurement	measurement	NOUN
admet-979	42	69	(	(	PUNCT
admet-979	42	70	kinetic	kinetic	NOUN
admet-979	42	71	or	or	CCONJ
admet-979	42	72	thermodynamic	thermodynamic	ADJ
admet-979	42	73	)	)	PUNCT
admet-979	42	74	and	and	CCONJ
admet-979	42	75	4	4	X
admet-979	42	76	)	)	PUNCT
admet-979	42	77	the	the	DET
admet-979	42	78	experimental	experimental	ADJ
admet-979	42	79	measurement	measurement	NOUN
admet-979	42	80	method	method	NOUN
admet-979	42	81	was	be	AUX
admet-979	42	82	not	not	PART
admet-979	42	83	specified	specify	VERB
admet-979	42	84	.	.	PUNCT
admet-979	43	1	modelling	model	VERB
admet-979	43	2	algorithm	algorithm	NOUN
admet-979	43	3	due	due	ADP
admet-979	43	4	to	to	ADP
admet-979	43	5	the	the	DET
admet-979	43	6	uncertainty	uncertainty	NOUN
admet-979	43	7	of	of	ADP
admet-979	43	8	the	the	DET
admet-979	43	9	database	database	NOUN
admet-979	43	10	,	,	PUNCT
admet-979	43	11	we	we	PRON
admet-979	43	12	considered	consider	VERB
admet-979	43	13	the	the	DET
admet-979	43	14	importance	importance	NOUN
admet-979	43	15	of	of	ADP
admet-979	43	16	a	a	DET
admet-979	43	17	rigorous	rigorous	ADJ
admet-979	43	18	protocol	protocol	NOUN
admet-979	43	19	for	for	ADP
admet-979	43	20	data	datum	NOUN
admet-979	43	21	selection	selection	NOUN
admet-979	43	22	in	in	ADP
admet-979	43	23	the	the	DET
admet-979	43	24	development	development	NOUN
admet-979	43	25	of	of	ADP
admet-979	43	26	the	the	DET
admet-979	43	27	original	original	ADJ
admet-979	43	28	model	model	NOUN
admet-979	43	29	,	,	PUNCT
admet-979	43	30	in	in	ADP
admet-979	43	31	order	order	NOUN
admet-979	43	32	to	to	PART
admet-979	43	33	discriminate	discriminate	VERB
admet-979	43	34	those	those	DET
admet-979	43	35	molecules	molecule	NOUN
admet-979	43	36	with	with	ADP
admet-979	43	37	potential	potential	ADJ
admet-979	43	38	unreliability	unreliability	NOUN
admet-979	43	39	.	.	PUNCT
admet-979	44	1	as	as	ADP
admet-979	44	2	a	a	DET
admet-979	44	3	first	first	ADJ
admet-979	44	4	step	step	NOUN
admet-979	44	5	,	,	PUNCT
admet-979	44	6	we	we	PRON
admet-979	44	7	selected	select	VERB
admet-979	44	8	a	a	DET
admet-979	44	9	reliable	reliable	ADJ
admet-979	44	10	test	test	NOUN
admet-979	44	11	set	set	NOUN
admet-979	44	12	,	,	PUNCT
admet-979	44	13	consisting	consist	VERB
admet-979	44	14	of	of	ADP
admet-979	44	15	molecules	molecule	NOUN
admet-979	44	16	with	with	ADP
admet-979	44	17	more	more	ADJ
admet-979	44	18	than	than	ADP
admet-979	44	19	one	one	NUM
admet-979	44	20	reported	report	VERB
admet-979	44	21	measurement	measurement	NOUN
admet-979	44	22	and	and	CCONJ
admet-979	44	23	with	with	ADP
admet-979	44	24	inter	inter	ADJ
admet-979	44	25	-	-	ADJ
admet-979	44	26	source	source	ADJ
admet-979	44	27	standard	standard	ADJ
admet-979	44	28	deviation	deviation	NOUN
admet-979	44	29	greater	great	ADJ
admet-979	44	30	than	than	ADP
admet-979	44	31	0	0	NUM
admet-979	44	32	and	and	CCONJ
admet-979	44	33	less	less	ADJ
admet-979	44	34	than	than	ADP
admet-979	44	35	1	1	NUM
admet-979	44	36	logarithmic	logarithmic	ADJ
admet-979	44	37	unit	unit	NOUN
admet-979	44	38	.	.	PUNCT
admet-979	45	1	we	we	PRON
admet-979	45	2	used	use	VERB
admet-979	45	3	beyond	beyond	ADP
admet-979	45	4	1	1	NUM
admet-979	45	5	logarithmic	logarithmic	ADJ
admet-979	45	6	unit	unit	NOUN
admet-979	45	7	as	as	ADP
admet-979	45	8	a	a	DET
admet-979	45	9	threshold	threshold	NOUN
admet-979	45	10	to	to	PART
admet-979	45	11	discriminate	discriminate	VERB
admet-979	45	12	unreliable	unreliable	ADJ
admet-979	45	13	samples	sample	NOUN
admet-979	45	14	.	.	PUNCT
admet-979	46	1	this	this	DET
admet-979	46	2	reliable	reliable	ADJ
admet-979	46	3	test	test	NOUN
admet-979	46	4	set	set	NOUN
admet-979	46	5	was	be	AUX
admet-979	46	6	used	use	VERB
admet-979	46	7	for	for	ADP
admet-979	46	8	model	model	NOUN
admet-979	46	9	optimization	optimization	NOUN
admet-979	46	10	.	.	PUNCT
admet-979	47	1	from	from	ADP
admet-979	47	2	the	the	DET
admet-979	47	3	qspr	qspr	NOUN
admet-979	47	4	perspective	perspective	NOUN
admet-979	47	5	,	,	PUNCT
admet-979	47	6	it	it	PRON
admet-979	47	7	is	be	AUX
admet-979	47	8	necessary	necessary	ADJ
admet-979	47	9	to	to	PART
admet-979	47	10	select	select	VERB
admet-979	47	11	a	a	DET
admet-979	47	12	set	set	NOUN
admet-979	47	13	of	of	ADP
admet-979	47	14	descriptors	descriptor	NOUN
admet-979	47	15	that	that	PRON
admet-979	47	16	leads	lead	VERB
admet-979	47	17	to	to	ADP
admet-979	47	18	the	the	DET
admet-979	47	19	most	most	ADV
admet-979	47	20	predictive	predictive	ADJ
admet-979	47	21	model	model	NOUN
admet-979	47	22	and	and	CCONJ
admet-979	47	23	facilitates	facilitate	VERB
admet-979	47	24	model	model	NOUN
admet-979	47	25	interpretation	interpretation	NOUN
admet-979	47	26	.	.	PUNCT
admet-979	48	1	to	to	ADP
admet-979	48	2	this	this	DET
admet-979	48	3	end	end	NOUN
admet-979	48	4	,	,	PUNCT
admet-979	48	5	we	we	PRON
admet-979	48	6	developed	develop	VERB
admet-979	48	7	a	a	DET
admet-979	48	8	recursive	recursive	ADJ
admet-979	48	9	variable	variable	ADJ
admet-979	48	10	selection	selection	NOUN
admet-979	48	11	algorithm	algorithm	NOUN
admet-979	48	12	based	base	VERB
admet-979	48	13	on	on	ADP
admet-979	48	14	regression	regression	NOUN
admet-979	48	15	random	random	ADJ
admet-979	48	16	forest	forest	NOUN
admet-979	48	17	(	(	PUNCT
admet-979	48	18	rrf	rrf	PROPN
admet-979	48	19	)	)	PUNCT
admet-979	48	20	.	.	PUNCT
admet-979	49	1	rrf	rrf	PROPN
admet-979	49	2	is	be	AUX
admet-979	49	3	a	a	DET
admet-979	49	4	widely	widely	ADV
admet-979	49	5	used	use	VERB
admet-979	49	6	ensemble	ensemble	ADJ
admet-979	49	7	method	method	NOUN
admet-979	49	8	that	that	PRON
admet-979	49	9	assembles	assemble	VERB
admet-979	49	10	multiple	multiple	ADJ
admet-979	49	11	decision	decision	NOUN
admet-979	49	12	trees	tree	NOUN
admet-979	49	13	and	and	CCONJ
admet-979	49	14	outputs	output	VERB
admet-979	49	15	the	the	DET
admet-979	49	16	consensus	consensus	NOUN
admet-979	49	17	predictions	prediction	NOUN
admet-979	49	18	from	from	ADP
admet-979	49	19	individual	individual	ADJ
admet-979	49	20	trees	tree	NOUN
admet-979	49	21	[	[	X
admet-979	49	22	13	13	NUM
admet-979	49	23	]	]	PUNCT
admet-979	49	24	.	.	PUNCT
admet-979	50	1	it	it	PRON
admet-979	50	2	is	be	AUX
admet-979	50	3	recognized	recognize	VERB
admet-979	50	4	for	for	ADP
admet-979	50	5	its	its	PRON
admet-979	50	6	ability	ability	NOUN
admet-979	50	7	to	to	PART
admet-979	50	8	select	select	VERB
admet-979	50	9	“	"	PUNCT
admet-979	50	10	important	important	ADJ
admet-979	50	11	”	"	PUNCT
admet-979	50	12	descriptors	descriptor	NOUN
admet-979	50	13	.	.	PUNCT
admet-979	51	1	based	base	VERB
admet-979	51	2	on	on	ADP
admet-979	51	3	this	this	DET
admet-979	51	4	ability	ability	NOUN
admet-979	51	5	,	,	PUNCT
admet-979	51	6	we	we	PRON
admet-979	51	7	use	use	VERB
admet-979	51	8	the	the	DET
admet-979	51	9	number	number	NOUN
admet-979	51	10	of	of	ADP
admet-979	51	11	occurrences	occurrence	NOUN
admet-979	51	12	of	of	ADP
admet-979	51	13	a	a	DET
admet-979	51	14	variable	variable	NOUN
admet-979	51	15	in	in	ADP
admet-979	51	16	the	the	DET
admet-979	51	17	rrf	rrf	NOUN
admet-979	51	18	as	as	ADP
admet-979	51	19	a	a	DET
admet-979	51	20	measure	measure	NOUN
admet-979	51	21	of	of	ADP
admet-979	51	22	the	the	DET
admet-979	51	23	descriptor	descriptor	NOUN
admet-979	51	24	's	's	PART
admet-979	51	25	importance	importance	NOUN
admet-979	51	26	,	,	PUNCT
admet-979	51	27	combined	combine	VERB
admet-979	51	28	with	with	ADP
admet-979	51	29	a	a	DET
admet-979	51	30	correlation	correlation	NOUN
admet-979	51	31	analysis	analysis	NOUN
admet-979	51	32	between	between	ADP
admet-979	51	33	variables	variable	NOUN
admet-979	51	34	to	to	PART
admet-979	51	35	avoid	avoid	VERB
admet-979	51	36	collinearity	collinearity	NOUN
admet-979	51	37	.	.	PUNCT
admet-979	52	1	each	each	DET
admet-979	52	2	numerical	numerical	ADJ
admet-979	52	3	descriptor	descriptor	NOUN
admet-979	52	4	was	be	AUX
admet-979	52	5	injected	inject	VERB
admet-979	52	6	in	in	ADP
admet-979	52	7	the	the	DET
admet-979	52	8	rrf	rrf	NOUN
admet-979	52	9	in	in	ADP
admet-979	52	10	two	two	NUM
admet-979	52	11	ways	way	NOUN
admet-979	52	12	:	:	PUNCT
admet-979	52	13	nonshuffled	nonshuffle	VERB
admet-979	52	14	and	and	CCONJ
admet-979	52	15	shuffled	shuffle	VERB
admet-979	52	16	.	.	PUNCT
admet-979	53	1	once	once	SCONJ
admet-979	53	2	the	the	DET
admet-979	53	3	individual	individual	ADJ
admet-979	53	4	decision	decision	NOUN
admet-979	53	5	trees	tree	NOUN
admet-979	53	6	were	be	AUX
admet-979	53	7	trained	train	VERB
admet-979	53	8	and	and	CCONJ
admet-979	53	9	extracted	extract	VERB
admet-979	53	10	from	from	ADP
admet-979	53	11	the	the	DET
admet-979	53	12	ensemble	ensemble	NOUN
admet-979	53	13	,	,	PUNCT
admet-979	53	14	the	the	DET
admet-979	53	15	total	total	ADJ
admet-979	53	16	number	number	NOUN
admet-979	53	17	of	of	ADP
admet-979	53	18	occurrences	occurrence	NOUN
admet-979	53	19	of	of	ADP
admet-979	53	20	each	each	DET
admet-979	53	21	variable	variable	NOUN
admet-979	53	22	was	be	AUX
admet-979	53	23	calculated	calculate	VERB
admet-979	53	24	.	.	PUNCT
admet-979	54	1	only	only	ADV
admet-979	54	2	variables	variable	NOUN
admet-979	54	3	with	with	ADP
admet-979	54	4	a	a	DET
admet-979	54	5	number	number	NOUN
admet-979	54	6	of	of	ADP
admet-979	54	7	occurrences	occurrence	NOUN
admet-979	54	8	greater	great	ADJ
admet-979	54	9	than	than	ADP
admet-979	54	10	a	a	DET
admet-979	54	11	marginal	marginal	ADJ
admet-979	54	12	threshold	threshold	NOUN
admet-979	54	13	of	of	ADP
admet-979	54	14	110	110	NUM
admet-979	54	15	were	be	AUX
admet-979	54	16	retained	retain	VERB
admet-979	54	17	.	.	PUNCT
admet-979	55	1	among	among	ADP
admet-979	55	2	those	those	PRON
admet-979	55	3	,	,	PUNCT
admet-979	55	4	variables	variable	NOUN
admet-979	55	5	were	be	AUX
admet-979	55	6	discarded	discard	VERB
admet-979	55	7	if	if	SCONJ
admet-979	55	8	the	the	DET
admet-979	55	9	non	non	ADJ
admet-979	55	10	-	-	ADJ
admet-979	55	11	shuffled	shuffled	ADJ
admet-979	55	12	variable	variable	NOUN
admet-979	55	13	had	have	VERB
admet-979	55	14	a	a	DET
admet-979	55	15	number	number	NOUN
admet-979	55	16	of	of	ADP
admet-979	55	17	occurrences	occurrence	NOUN
admet-979	55	18	lower	low	ADJ
admet-979	55	19	than	than	ADP
admet-979	55	20	the	the	DET
admet-979	55	21	number	number	NOUN
admet-979	55	22	of	of	ADP
admet-979	55	23	occurrences	occurrence	NOUN
admet-979	55	24	of	of	ADP
admet-979	55	25	its	its	PRON
admet-979	55	26	homologous	homologous	ADJ
admet-979	55	27	shuffled	shuffle	VERB
admet-979	55	28	variable	variable	NOUN
admet-979	55	29	.	.	PUNCT
admet-979	56	1	all	all	PRON
admet-979	56	2	shuffled	shuffle	VERB
admet-979	56	3	variables	variable	NOUN
admet-979	56	4	were	be	AUX
admet-979	56	5	eventually	eventually	ADV
admet-979	56	6	discarded	discard	VERB
admet-979	56	7	too	too	ADV
admet-979	56	8	.	.	PUNCT
admet-979	57	1	the	the	DET
admet-979	57	2	final	final	ADJ
admet-979	57	3	set	set	NOUN
admet-979	57	4	of	of	ADP
admet-979	57	5	variables	variable	NOUN
admet-979	57	6	was	be	AUX
admet-979	57	7	selected	select	VERB
admet-979	57	8	recursively	recursively	ADV
admet-979	57	9	by	by	ADP
admet-979	57	10	initially	initially	ADV
admet-979	57	11	computing	compute	VERB
admet-979	57	12	the	the	DET
admet-979	57	13	linear	linear	ADJ
admet-979	57	14	correlation	correlation	NOUN
admet-979	57	15	between	between	ADP
admet-979	57	16	variables	variable	NOUN
admet-979	57	17	,	,	PUNCT
admet-979	57	18	and	and	CCONJ
admet-979	57	19	then	then	ADV
admet-979	57	20	keeping	keep	VERB
admet-979	57	21	only	only	ADV
admet-979	57	22	those	those	PRON
admet-979	57	23	with	with	ADP
admet-979	57	24	the	the	DET
admet-979	57	25	highest	high	ADJ
admet-979	57	26	number	number	NOUN
admet-979	57	27	of	of	ADP
admet-979	57	28	occurrences	occurrence	NOUN
admet-979	57	29	among	among	ADP
admet-979	57	30	variables	variable	NOUN
admet-979	57	31	with	with	ADP
admet-979	57	32	a	a	DET
admet-979	57	33	correlation	correlation	NOUN
admet-979	57	34	coefficient	coefficient	NOUN
admet-979	57	35	greater	great	ADJ
admet-979	57	36	than	than	ADP
admet-979	57	37	a	a	DET
admet-979	57	38	threshold	threshold	NOUN
admet-979	57	39	of	of	ADP
admet-979	57	40	0.51	0.51	NUM
admet-979	57	41	between	between	ADP
admet-979	57	42	them	they	PRON
admet-979	57	43	.	.	PUNCT
admet-979	58	1	in	in	ADP
admet-979	58	2	an	an	DET
admet-979	58	3	attempt	attempt	NOUN
admet-979	58	4	to	to	PART
admet-979	58	5	reduce	reduce	VERB
admet-979	58	6	the	the	DET
admet-979	58	7	uncertainty	uncertainty	NOUN
admet-979	58	8	of	of	ADP
admet-979	58	9	the	the	DET
admet-979	58	10	data	datum	NOUN
admet-979	58	11	,	,	PUNCT
admet-979	58	12	independent	independent	ADJ
admet-979	58	13	of	of	ADP
admet-979	58	14	any	any	DET
admet-979	58	15	external	external	ADJ
admet-979	58	16	set	set	NOUN
admet-979	58	17	,	,	PUNCT
admet-979	58	18	a	a	DET
admet-979	58	19	cleaning	clean	VERB
admet-979	58	20	procedure	procedure	NOUN
admet-979	58	21	based	base	VERB
admet-979	58	22	on	on	ADP
admet-979	58	23	an	an	DET
admet-979	58	24	rrf	rrf	PROPN
admet-979	58	25	approach	approach	NOUN
admet-979	58	26	was	be	AUX
admet-979	58	27	developed	develop	VERB
admet-979	58	28	.	.	PUNCT
admet-979	59	1	this	this	DET
admet-979	59	2	procedure	procedure	NOUN
admet-979	59	3	uses	use	VERB
admet-979	59	4	the	the	DET
admet-979	59	5	prediction	prediction	NOUN
admet-979	59	6	variance	variance	NOUN
admet-979	59	7	(	(	PUNCT
admet-979	59	8	pv	pv	NOUN
admet-979	59	9	)	)	PUNCT
admet-979	59	10	of	of	ADP
admet-979	59	11	the	the	DET
admet-979	59	12	rrf	rrf	PROPN
admet-979	59	13	as	as	ADP
admet-979	59	14	a	a	DET
admet-979	59	15	metric	metric	NOUN
admet-979	59	16	to	to	PART
admet-979	59	17	discriminate	discriminate	VERB
admet-979	59	18	unreliable	unreliable	ADJ
admet-979	59	19	samples	sample	NOUN
admet-979	59	20	.	.	PUNCT
admet-979	60	1	the	the	DET
admet-979	60	2	pv	pv	NOUN
admet-979	60	3	is	be	AUX
admet-979	60	4	an	an	DET
admet-979	60	5	rrf	rrf	NOUN
admet-979	60	6	score	score	NOUN
admet-979	60	7	that	that	PRON
admet-979	60	8	highlights	highlight	VERB
admet-979	60	9	the	the	DET
admet-979	60	10	variability	variability	NOUN
admet-979	60	11	of	of	ADP
admet-979	60	12	each	each	DET
admet-979	60	13	individual	individual	ADJ
admet-979	60	14	prediction	prediction	NOUN
admet-979	60	15	with	with	ADP
admet-979	60	16	respect	respect	NOUN
admet-979	60	17	to	to	ADP
admet-979	60	18	the	the	DET
admet-979	60	19	mean	mean	NOUN
admet-979	60	20	.	.	PUNCT
admet-979	61	1	a	a	DET
admet-979	61	2	high	high	ADJ
admet-979	61	3	pv	pv	NOUN
admet-979	61	4	can	can	AUX
admet-979	61	5	be	be	AUX
admet-979	61	6	a	a	DET
admet-979	61	7	sign	sign	NOUN
admet-979	61	8	of	of	ADP
admet-979	61	9	anomalous	anomalous	ADJ
admet-979	61	10	behaviour	behaviour	NOUN
admet-979	61	11	or	or	CCONJ
admet-979	61	12	uncertainty	uncertainty	NOUN
admet-979	61	13	.	.	PUNCT
admet-979	62	1	this	this	DET
admet-979	62	2	procedure	procedure	NOUN
admet-979	62	3	was	be	AUX
admet-979	62	4	applied	apply	VERB
admet-979	62	5	to	to	ADP
admet-979	62	6	the	the	DET
admet-979	62	7	unreliable	unreliable	ADJ
admet-979	62	8	set	set	NOUN
admet-979	62	9	,	,	PUNCT
admet-979	62	10	i.e.	i.e.	X
admet-979	62	11	molecules	molecule	NOUN
admet-979	62	12	with	with	ADP
admet-979	62	13	aqueous	aqueous	ADJ
admet-979	62	14	solubility	solubility	NOUN
admet-979	62	15	standard	standard	ADJ
admet-979	62	16	deviation	deviation	NOUN
admet-979	62	17	between	between	ADP
admet-979	62	18	sources	source	NOUN
admet-979	62	19	equal	equal	ADJ
admet-979	62	20	to	to	ADP
admet-979	62	21	0	0	NUM
admet-979	62	22	or	or	CCONJ
admet-979	62	23	greater	great	ADJ
admet-979	62	24	than	than	ADP
admet-979	62	25	1	1	NUM
admet-979	62	26	.	.	PUNCT
admet-979	62	27	to	to	PART
admet-979	62	28	set	set	VERB
admet-979	62	29	the	the	DET
admet-979	62	30	parameters	parameter	NOUN
admet-979	62	31	of	of	ADP
admet-979	62	32	this	this	DET
admet-979	62	33	algorithm	algorithm	NOUN
admet-979	62	34	,	,	PUNCT
admet-979	62	35	the	the	DET
admet-979	62	36	minimization	minimization	NOUN
admet-979	62	37	of	of	ADP
admet-979	62	38	the	the	DET
admet-979	62	39	root	root	NOUN
admet-979	62	40	mean	mean	VERB
admet-979	62	41	squared	square	VERB
admet-979	62	42	error	error	NOUN
admet-979	62	43	(	(	PUNCT
admet-979	62	44	rmse	rmse	NOUN
admet-979	62	45	)	)	PUNCT
admet-979	62	46	of	of	ADP
admet-979	62	47	the	the	DET
admet-979	62	48	reliable	reliable	ADJ
admet-979	62	49	test	test	NOUN
admet-979	62	50	was	be	AUX
admet-979	62	51	used	use	VERB
admet-979	62	52	as	as	ADP
admet-979	62	53	the	the	DET
admet-979	62	54	objective	objective	ADJ
admet-979	62	55	function	function	NOUN
admet-979	62	56	.	.	PUNCT
admet-979	63	1	first	first	ADV
admet-979	63	2	,	,	PUNCT
admet-979	63	3	the	the	DET
admet-979	63	4	unreliable	unreliable	ADJ
admet-979	63	5	set	set	NOUN
admet-979	63	6	was	be	AUX
admet-979	63	7	randomly	randomly	ADV
admet-979	63	8	divided	divide	VERB
admet-979	63	9	into	into	ADP
admet-979	63	10	two	two	NUM
admet-979	63	11	sets	set	NOUN
admet-979	63	12	of	of	ADP
admet-979	63	13	50	50	NUM
admet-979	63	14	%	%	NOUN
admet-979	63	15	and	and	CCONJ
admet-979	63	16	50	50	NUM
admet-979	63	17	%	%	NOUN
admet-979	63	18	cardinal	cardinal	NOUN
admet-979	63	19	.	.	PUNCT
admet-979	64	1	a	a	DET
admet-979	64	2	regression	regression	NOUN
admet-979	64	3	random	random	ADJ
admet-979	64	4	forest	forest	NOUN
admet-979	64	5	was	be	AUX
admet-979	64	6	trained	train	VERB
admet-979	64	7	on	on	ADP
admet-979	64	8	one	one	NUM
admet-979	64	9	of	of	ADP
admet-979	64	10	the	the	DET
admet-979	64	11	two	two	NUM
admet-979	64	12	sets	set	NOUN
admet-979	64	13	and	and	CCONJ
admet-979	64	14	used	use	VERB
admet-979	64	15	to	to	PART
admet-979	64	16	predict	predict	VERB
admet-979	64	17	the	the	DET
admet-979	64	18	aqueous	aqueous	ADJ
admet-979	64	19	solubility	solubility	NOUN
admet-979	64	20	and	and	CCONJ
admet-979	64	21	pv	pv	NOUN
admet-979	64	22	of	of	ADP
admet-979	64	23	the	the	DET
admet-979	64	24	other	other	ADJ
admet-979	64	25	set	set	NOUN
admet-979	64	26	.	.	PUNCT
admet-979	65	1	in	in	ADP
admet-979	65	2	addition	addition	NOUN
admet-979	65	3	,	,	PUNCT
admet-979	65	4	the	the	DET
admet-979	65	5	pv	pv	NOUN
admet-979	65	6	of	of	ADP
admet-979	65	7	the	the	DET
admet-979	65	8	out	out	NOUN
admet-979	65	9	-	-	PUNCT
admet-979	65	10	of	of	ADP
admet-979	65	11	-	-	PUNCT
admet-979	65	12	bag	bag	NOUN
admet-979	65	13	samples	sample	NOUN
admet-979	65	14	was	be	AUX
admet-979	65	15	also	also	ADV
admet-979	65	16	calculated	calculate	VERB
admet-979	65	17	.	.	PUNCT
admet-979	66	1	recursively	recursively	ADV
admet-979	66	2	,	,	PUNCT
admet-979	66	3	molecules	molecule	NOUN
admet-979	66	4	were	be	AUX
admet-979	66	5	classified	classify	VERB
admet-979	66	6	as	as	ADP
admet-979	66	7	within	within	ADP
admet-979	66	8	the	the	DET
admet-979	66	9	pv	pv	NOUN
admet-979	66	10	threshold	threshold	NOUN
admet-979	66	11	(	(	PUNCT
admet-979	66	12	clean	clean	ADJ
admet-979	66	13	data	datum	NOUN
admet-979	66	14	)	)	PUNCT
admet-979	66	15	or	or	CCONJ
admet-979	66	16	alternatively	alternatively	ADV
admet-979	66	17	as	as	ADP
admet-979	66	18	beyond	beyond	ADP
admet-979	66	19	the	the	DET
admet-979	66	20	pv	pv	NOUN
admet-979	66	21	threshold	threshold	NOUN
admet-979	66	22	(	(	PUNCT
admet-979	66	23	unclean	unclean	ADJ
admet-979	66	24	data	datum	NOUN
admet-979	66	25	)	)	PUNCT
admet-979	66	26	,	,	PUNCT
admet-979	66	27	until	until	SCONJ
admet-979	66	28	no	no	DET
admet-979	66	29	molecules	molecule	NOUN
admet-979	66	30	changed	change	VERB
admet-979	66	31	from	from	ADP
admet-979	66	32	clean	clean	ADJ
admet-979	66	33	to	to	ADP
admet-979	66	34	unclean	unclean	ADJ
admet-979	66	35	labelled	label	VERB
admet-979	66	36	set	set	NOUN
admet-979	66	37	or	or	CCONJ
admet-979	66	38	vice	vice	NOUN
admet-979	66	39	versa	versa	ADV
admet-979	66	40	.	.	PUNCT
admet-979	67	1	using	use	VERB
admet-979	67	2	the	the	DET
admet-979	67	3	clean	clean	ADJ
admet-979	67	4	set	set	NOUN
admet-979	67	5	,	,	PUNCT
admet-979	67	6	a	a	DET
admet-979	67	7	gradient	gradient	NOUN
admet-979	67	8	boosting	boost	VERB
admet-979	67	9	model	model	NOUN
admet-979	67	10	(	(	PUNCT
admet-979	67	11	gbm	gbm	PROPN
admet-979	67	12	)	)	PUNCT
admet-979	67	13	was	be	AUX
admet-979	67	14	trained	train	VERB
admet-979	67	15	for	for	ADP
admet-979	67	16	classification	classification	NOUN
admet-979	67	17	using	use	VERB
admet-979	67	18	logs	log	NOUN
admet-979	67	19	=	=	SYM
admet-979	68	1	-2	-2	NOUN
admet-979	68	2	as	as	ADP
admet-979	68	3	the	the	DET
admet-979	68	4	cut	cut	NOUN
admet-979	68	5	-	-	PUNCT
admet-979	68	6	off	off	NOUN
admet-979	68	7	to	to	PART
admet-979	68	8	label	label	VERB
admet-979	68	9	molecules	molecule	NOUN
admet-979	68	10	into	into	ADP
admet-979	68	11	highly	highly	ADV
admet-979	68	12	soluble	soluble	ADJ
admet-979	68	13	or	or	CCONJ
admet-979	68	14	soluble	soluble	ADJ
admet-979	68	15	and	and	CCONJ
admet-979	68	16	slightly	slightly	ADV
admet-979	68	17	soluble	soluble	ADJ
admet-979	68	18	or	or	CCONJ
admet-979	68	19	insoluble	insoluble	ADJ
admet-979	68	20	.	.	PUNCT
admet-979	69	1	two	two	NUM
admet-979	69	2	independent	independent	ADJ
admet-979	69	3	rrf	rrf	PROPN
admet-979	69	4	models	model	NOUN
admet-979	69	5	were	be	AUX
admet-979	69	6	developed	develop	VERB
admet-979	69	7	based	base	VERB
admet-979	69	8	on	on	ADP
admet-979	69	9	these	these	DET
admet-979	69	10	two	two	NUM
admet-979	69	11	subsets	subset	NOUN
admet-979	69	12	of	of	ADP
admet-979	69	13	labelled	label	VERB
admet-979	69	14	molecules	molecule	NOUN
admet-979	69	15	and	and	CCONJ
admet-979	69	16	one	one	NUM
admet-979	69	17	more	more	ADJ
admet-979	69	18	http://dx.doi.org/10.5599/admet.979	http://dx.doi.org/10.5599/admet.979	NOUN
admet-979	69	19	falcón	falcón	NOUN
admet-979	69	20	-	-	PUNCT
admet-979	69	21	cano	cano	PROPN
admet-979	69	22	et	et	PROPN
admet-979	69	23	al	al	PROPN
admet-979	69	24	.	.	PROPN
admet-979	69	25	admet	admet	PROPN
admet-979	69	26	&	&	CCONJ
admet-979	69	27	dmpk	dmpk	PROPN
admet-979	69	28	9(3	9(3	NUM
admet-979	69	29	)	)	PUNCT
admet-979	69	30	(	(	PUNCT
admet-979	69	31	2021	2021	NUM
admet-979	69	32	)	)	PUNCT
admet-979	69	33	209	209	NUM
admet-979	69	34	-	-	SYM
admet-979	69	35	218	218	NUM
admet-979	69	36	212	212	NUM
admet-979	69	37	rrf	rrf	NOUN
admet-979	69	38	model	model	NOUN
admet-979	69	39	was	be	AUX
admet-979	69	40	trained	train	VERB
admet-979	69	41	on	on	ADP
admet-979	69	42	all	all	DET
admet-979	69	43	clean	clean	ADJ
admet-979	69	44	data	datum	NOUN
admet-979	69	45	.	.	PUNCT
admet-979	70	1	finally	finally	ADV
admet-979	70	2	,	,	PUNCT
admet-979	70	3	the	the	DET
admet-979	70	4	average	average	ADJ
admet-979	70	5	prediction	prediction	NOUN
admet-979	70	6	among	among	ADP
admet-979	70	7	the	the	DET
admet-979	70	8	three	three	NUM
admet-979	70	9	gbm	gbm	NOUN
admet-979	70	10	models	model	NOUN
admet-979	70	11	was	be	AUX
admet-979	70	12	assumed	assume	VERB
admet-979	70	13	as	as	ADP
admet-979	70	14	the	the	DET
admet-979	70	15	final	final	ADJ
admet-979	70	16	prediction	prediction	NOUN
admet-979	70	17	value	value	NOUN
admet-979	70	18	.	.	PUNCT
admet-979	71	1	the	the	DET
admet-979	71	2	parameters	parameter	NOUN
admet-979	71	3	of	of	ADP
admet-979	71	4	all	all	DET
admet-979	71	5	models	model	NOUN
admet-979	71	6	were	be	AUX
admet-979	71	7	optimized	optimize	VERB
admet-979	71	8	based	base	VERB
admet-979	71	9	on	on	ADP
admet-979	71	10	the	the	DET
admet-979	71	11	rmse	rmse	ADJ
admet-979	71	12	minimization	minimization	NOUN
admet-979	71	13	of	of	ADP
admet-979	71	14	the	the	DET
admet-979	71	15	reliable	reliable	ADJ
admet-979	71	16	test	test	NOUN
admet-979	71	17	set	set	VERB
admet-979	71	18	.	.	PUNCT
admet-979	72	1	full	full	ADJ
admet-979	72	2	details	detail	NOUN
admet-979	72	3	on	on	ADP
admet-979	72	4	our	our	PRON
admet-979	72	5	developed	develop	VERB
admet-979	72	6	algorithm	algorithm	NOUN
admet-979	72	7	are	be	AUX
admet-979	72	8	given	give	VERB
admet-979	72	9	in	in	ADP
admet-979	72	10	previous	previous	ADJ
admet-979	72	11	published	publish	VERB
admet-979	72	12	paper	paper	NOUN
admet-979	72	13	[	[	X
admet-979	72	14	4	4	NUM
admet-979	72	15	]	]	PUNCT
admet-979	72	16	.	.	PUNCT
admet-979	73	1	second	second	ADJ
admet-979	73	2	“	"	PUNCT
admet-979	73	3	solubility	solubility	NOUN
admet-979	73	4	challenge	challenge	NOUN
admet-979	73	5	”	"	PUNCT
admet-979	73	6	prediction	prediction	NOUN
admet-979	73	7	first	first	ADV
admet-979	73	8	,	,	PUNCT
admet-979	73	9	we	we	PRON
admet-979	73	10	ensured	ensure	VERB
admet-979	73	11	that	that	SCONJ
admet-979	73	12	all	all	DET
admet-979	73	13	test	test	NOUN
admet-979	73	14	set	set	VERB
admet-979	73	15	molecules	molecule	NOUN
admet-979	73	16	found	find	VERB
admet-979	73	17	in	in	ADP
admet-979	73	18	the	the	DET
admet-979	73	19	initial	initial	ADJ
admet-979	73	20	source	source	NOUN
admet-979	73	21	set	set	VERB
admet-979	73	22	used	use	VERB
admet-979	73	23	as	as	SCONJ
admet-979	73	24	the	the	DET
admet-979	73	25	training	training	NOUN
admet-979	73	26	set	set	NOUN
admet-979	73	27	were	be	AUX
admet-979	73	28	removed	remove	VERB
admet-979	73	29	.	.	PUNCT
admet-979	74	1	since	since	SCONJ
admet-979	74	2	the	the	DET
admet-979	74	3	model	model	NOUN
admet-979	74	4	was	be	AUX
admet-979	74	5	previously	previously	ADV
admet-979	74	6	validated	validate	VERB
admet-979	74	7	using	use	VERB
admet-979	74	8	the	the	DET
admet-979	74	9	reliable	reliable	ADJ
admet-979	74	10	test	test	NOUN
admet-979	74	11	set	set	VERB
admet-979	74	12	and	and	CCONJ
admet-979	74	13	by	by	ADP
admet-979	74	14	5	5	NUM
admet-979	74	15	-	-	ADJ
admet-979	74	16	fold	fold	ADJ
admet-979	74	17	crossvalidation	crossvalidation	NOUN
admet-979	74	18	,	,	PUNCT
admet-979	74	19	we	we	PRON
admet-979	74	20	used	use	VERB
admet-979	74	21	the	the	DET
admet-979	74	22	entire	entire	ADJ
admet-979	74	23	database	database	NOUN
admet-979	74	24	(	(	PUNCT
admet-979	74	25	including	include	VERB
admet-979	74	26	the	the	DET
admet-979	74	27	reliable	reliable	ADJ
admet-979	74	28	test	test	NOUN
admet-979	74	29	set	set	NOUN
admet-979	74	30	)	)	PUNCT
admet-979	74	31	to	to	PART
admet-979	74	32	predict	predict	VERB
admet-979	74	33	the	the	DET
admet-979	74	34	test	test	NOUN
admet-979	74	35	challenge	challenge	NOUN
admet-979	74	36	samples	sample	NOUN
admet-979	74	37	.	.	PUNCT
admet-979	75	1	to	to	PART
admet-979	75	2	analyse	analyse	VERB
admet-979	75	3	the	the	DET
admet-979	75	4	performance	performance	NOUN
admet-979	75	5	of	of	ADP
admet-979	75	6	the	the	DET
admet-979	75	7	solubility	solubility	NOUN
admet-979	75	8	regression	regression	NOUN
admet-979	75	9	models	model	NOUN
admet-979	75	10	,	,	PUNCT
admet-979	75	11	two	two	NUM
admet-979	75	12	types	type	NOUN
admet-979	75	13	of	of	ADP
admet-979	75	14	coefficient	coefficient	NOUN
admet-979	75	15	of	of	ADP
admet-979	75	16	determination	determination	NOUN
admet-979	75	17	(	(	PUNCT
admet-979	75	18	r2	r2	PROPN
admet-979	75	19	)	)	PUNCT
admet-979	75	20	,	,	PUNCT
admet-979	75	21	root	root	NOUN
admet-979	75	22	mean	mean	VERB
admet-979	75	23	squared	square	VERB
admet-979	75	24	error	error	NOUN
admet-979	75	25	(	(	PUNCT
admet-979	75	26	rmse	rmse	NOUN
admet-979	75	27	)	)	PUNCT
admet-979	75	28	,	,	PUNCT
admet-979	75	29	mean	mean	VERB
admet-979	75	30	absolute	absolute	ADJ
admet-979	75	31	error	error	NOUN
admet-979	75	32	(	(	PUNCT
admet-979	75	33	mae	mae	PROPN
admet-979	75	34	)	)	PUNCT
admet-979	75	35	,	,	PUNCT
admet-979	75	36	bias	bias	NOUN
admet-979	75	37	and	and	CCONJ
admet-979	75	38	the	the	DET
admet-979	75	39	percent	percent	NOUN
admet-979	75	40	of	of	ADP
admet-979	75	41	molecules	molecule	NOUN
admet-979	75	42	with	with	ADP
admet-979	75	43	an	an	DET
admet-979	75	44	absolute	absolute	ADJ
admet-979	75	45	error	error	NOUN
admet-979	75	46	less	less	ADJ
admet-979	75	47	than	than	ADP
admet-979	75	48	0.5	0.5	NUM
admet-979	75	49	logarithmic	logarithmic	ADJ
admet-979	75	50	units	unit	NOUN
admet-979	75	51	(	(	PUNCT
admet-979	75	52	%	%	NOUN
admet-979	75	53	0.5	0.5	NUM
admet-979	75	54	log	log	NOUN
admet-979	75	55	)	)	PUNCT
admet-979	75	56	were	be	AUX
admet-979	75	57	calculated	calculate	VERB
admet-979	75	58	.	.	PUNCT
admet-979	76	1	results	result	NOUN
admet-979	76	2	and	and	CCONJ
admet-979	76	3	discussion	discussion	NOUN
admet-979	76	4	model	model	NOUN
admet-979	76	5	performance	performance	NOUN
admet-979	76	6	the	the	DET
admet-979	76	7	statistics	statistic	NOUN
admet-979	76	8	obtained	obtain	VERB
admet-979	76	9	for	for	ADP
admet-979	76	10	both	both	DET
admet-979	76	11	sets	set	NOUN
admet-979	76	12	(	(	PUNCT
admet-979	76	13	test	test	NOUN
admet-979	76	14	set	set	VERB
admet-979	76	15	1	1	NUM
admet-979	76	16	=	=	SYM
admet-979	76	17	100	100	NUM
admet-979	76	18	molecules	molecule	NOUN
admet-979	76	19	and	and	CCONJ
admet-979	76	20	test	test	NOUN
admet-979	76	21	set	set	VERB
admet-979	76	22	2	2	NUM
admet-979	76	23	=	=	SYM
admet-979	76	24	32	32	NUM
admet-979	76	25	molecules	molecule	NOUN
admet-979	76	26	)	)	PUNCT
admet-979	76	27	are	be	AUX
admet-979	76	28	shown	show	VERB
admet-979	76	29	in	in	ADP
admet-979	76	30	table	table	NOUN
admet-979	76	31	1	1	NUM
admet-979	76	32	and	and	CCONJ
admet-979	76	33	figure	figure	VERB
admet-979	76	34	1	1	NUM
admet-979	76	35	.	.	PUNCT
admet-979	76	36	to	to	PART
admet-979	76	37	demonstrate	demonstrate	VERB
admet-979	76	38	model	model	NOUN
admet-979	76	39	robustness	robustness	NOUN
admet-979	76	40	,	,	PUNCT
admet-979	76	41	the	the	DET
admet-979	76	42	results	result	NOUN
admet-979	76	43	are	be	AUX
admet-979	76	44	reported	report	VERB
admet-979	76	45	as	as	ADP
admet-979	76	46	mean	mean	ADJ
admet-979	76	47	and	and	CCONJ
admet-979	76	48	standard	standard	ADJ
admet-979	76	49	deviation	deviation	NOUN
admet-979	76	50	(	(	PUNCT
admet-979	76	51	std	std	NOUN
admet-979	76	52	)	)	PUNCT
admet-979	76	53	.	.	PUNCT
admet-979	77	1	table	table	NOUN
admet-979	77	2	1	1	NUM
admet-979	77	3	.	.	PUNCT
admet-979	77	4	performance	performance	NOUN
admet-979	77	5	of	of	ADP
admet-979	77	6	the	the	DET
admet-979	77	7	final	final	ADJ
admet-979	77	8	consensus	consensus	NOUN
admet-979	77	9	model	model	NOUN
admet-979	77	10	for	for	ADP
admet-979	77	11	the	the	DET
admet-979	77	12	molecules	molecule	NOUN
admet-979	77	13	of	of	ADP
admet-979	77	14	the	the	DET
admet-979	77	15	second	second	ADJ
admet-979	77	16	“	"	PUNCT
admet-979	77	17	solubility	solubility	NOUN
admet-979	77	18	challenge	challenge	NOUN
admet-979	77	19	”	"	PUNCT
admet-979	77	20	test	test	NOUN
admet-979	77	21	r	r	NOUN
admet-979	77	22	2	2	NUM
admet-979	77	23	(	(	PUNCT
admet-979	77	24	validation	validation	NOUN
admet-979	77	25	)	)	PUNCT
admet-979	77	26	r	r	NOUN
admet-979	77	27	2	2	NUM
admet-979	77	28	(	(	PUNCT
admet-979	77	29	pearson	pearson	PROPN
admet-979	77	30	)	)	PUNCT
admet-979	77	31	rmse	rmse	NOUN
admet-979	77	32	(	(	PUNCT
admet-979	77	33	validation	validation	NOUN
admet-979	77	34	)	)	PUNCT
admet-979	77	35	mae	mae	PROPN
admet-979	77	36	(	(	PUNCT
admet-979	77	37	validation	validation	NOUN
admet-979	77	38	)	)	PUNCT
admet-979	77	39	bias	bias	NOUN
admet-979	77	40	%	%	NOUN
admet-979	77	41	0.5	0.5	NUM
admet-979	77	42	log	log	NOUN
admet-979	77	43	mean	mean	NOUN
admet-979	77	44	std	std	NOUN
admet-979	77	45	mean	mean	VERB
admet-979	77	46	std	std	NOUN
admet-979	77	47	mean	mean	VERB
admet-979	77	48	std	std	NOUN
admet-979	77	49	mean	mean	VERB
admet-979	77	50	std	std	NOUN
admet-979	77	51	mean	mean	VERB
admet-979	77	52	std	std	NOUN
admet-979	77	53	mean	mean	VERB
admet-979	77	54	std	std	NOUN
admet-979	77	55	test	test	NOUN
admet-979	77	56	set	set	VERB
admet-979	77	57	1	1	NUM
admet-979	77	58	0.458	0.458	NUM
admet-979	77	59	0.01	0.01	NUM
admet-979	77	60	0.58	0.58	NUM
admet-979	77	61	0.01	0.01	NUM
admet-979	77	62	0.925	0.925	NUM
admet-979	77	63	0.03	0.03	NUM
admet-979	77	64	0.74	0.74	NUM
admet-979	77	65	0.03	0.03	NUM
admet-979	77	66	-0.234	-0.234	NUM
admet-979	77	67	0.01	0.01	NUM
admet-979	77	68	40	40	NUM
admet-979	77	69	1	1	NUM
admet-979	77	70	(	(	PUNCT
admet-979	77	71	n	n	NOUN
admet-979	77	72	=	=	SYM
admet-979	77	73	100	100	NUM
admet-979	77	74	)	)	PUNCT
admet-979	77	75	test	test	NOUN
admet-979	77	76	set	set	VERB
admet-979	77	77	2	2	NUM
admet-979	77	78	0.777	0.777	NUM
admet-979	77	79	0.02	0.02	NUM
admet-979	77	80	0.78	0.78	NUM
admet-979	77	81	0.01	0.01	NUM
admet-979	77	82	1.019	1.019	NUM
admet-979	77	83	0.1	0.1	NUM
admet-979	77	84	0.77	0.77	NUM
admet-979	77	85	0.1	0.1	NUM
admet-979	77	86	-0.278	-0.278	NOUN
admet-979	77	87	0.02	0.02	NUM
admet-979	77	88	40	40	NUM
admet-979	77	89	6	6	NUM
admet-979	77	90	(	(	PUNCT
admet-979	77	91	n	n	NOUN
admet-979	77	92	=	=	SYM
admet-979	77	93	32	32	NUM
admet-979	77	94	)	)	PUNCT
admet-979	77	95	figure	figure	NOUN
admet-979	77	96	1	1	NUM
admet-979	77	97	.	.	PUNCT
admet-979	77	98	plot	plot	NOUN
admet-979	77	99	of	of	ADP
admet-979	77	100	log	log	NOUN
admet-979	77	101	s	s	PART
admet-979	77	102	(	(	PUNCT
admet-979	77	103	predicted	predict	VERB
admet-979	77	104	)	)	PUNCT
admet-979	77	105	vs	vs	ADP
admet-979	77	106	log	log	NOUN
admet-979	77	107	s0	s0	PROPN
admet-979	77	108	(	(	PUNCT
admet-979	77	109	experimental	experimental	ADJ
admet-979	77	110	)	)	PUNCT
admet-979	77	111	for	for	ADP
admet-979	77	112	both	both	DET
admet-979	77	113	test	test	NOUN
admet-979	77	114	sets	set	NOUN
admet-979	77	115	.	.	PUNCT
admet-979	78	1	molecules	molecule	NOUN
admet-979	78	2	with	with	ADP
admet-979	78	3	residual	residual	ADJ
admet-979	78	4	values	value	NOUN
admet-979	78	5	higher	high	ADJ
admet-979	78	6	than	than	ADP
admet-979	78	7	0.5	0.5	NUM
admet-979	78	8	(	(	PUNCT
admet-979	78	9	logarithm	logarithm	NOUN
admet-979	78	10	units	unit	NOUN
admet-979	78	11	)	)	PUNCT
admet-979	78	12	are	be	AUX
admet-979	78	13	highlighted	highlight	VERB
admet-979	78	14	in	in	ADP
admet-979	78	15	red	red	PROPN
admet-979	78	16	.	.	PUNCT
admet-979	79	1	figure	figure	NOUN
admet-979	79	2	2	2	NUM
admet-979	79	3	compares	compare	VERB
admet-979	79	4	our	our	PRON
admet-979	79	5	results	result	NOUN
admet-979	79	6	with	with	ADP
admet-979	79	7	the	the	DET
admet-979	79	8	top	top	ADJ
admet-979	79	9	-	-	PUNCT
admet-979	79	10	rank	rank	NOUN
admet-979	79	11	models	model	NOUN
admet-979	79	12	of	of	ADP
admet-979	79	13	the	the	DET
admet-979	79	14	second	second	ADJ
admet-979	79	15	“	"	PUNCT
admet-979	79	16	solubility	solubility	NOUN
admet-979	79	17	challenge	challenge	NOUN
admet-979	79	18	”	"	PUNCT
admet-979	79	19	.	.	PUNCT
admet-979	80	1	according	accord	VERB
admet-979	80	2	to	to	ADP
admet-979	80	3	the	the	DET
admet-979	80	4	mean	mean	ADJ
admet-979	80	5	rmse	rmse	NOUN
admet-979	80	6	value	value	NOUN
admet-979	80	7	,	,	PUNCT
admet-979	80	8	our	our	PRON
admet-979	80	9	consensus	consensus	NOUN
admet-979	80	10	model	model	NOUN
admet-979	80	11	ranks	rank	VERB
admet-979	80	12	ninth	ninth	ADJ
admet-979	80	13	among	among	ADP
admet-979	80	14	the	the	DET
admet-979	80	15	top	top	ADV
admet-979	80	16	-	-	PUNCT
admet-979	80	17	ranked	rank	VERB
admet-979	80	18	models	model	NOUN
admet-979	80	19	for	for	ADP
admet-979	80	20	the	the	DET
admet-979	80	21	prediction	prediction	NOUN
admet-979	80	22	of	of	ADP
admet-979	80	23	test	test	NOUN
admet-979	80	24	set	set	VERB
admet-979	80	25	1	1	NUM
admet-979	80	26	and	and	CCONJ
admet-979	80	27	first	first	ADV
admet-979	80	28	for	for	ADP
admet-979	80	29	the	the	DET
admet-979	80	30	prediction	prediction	NOUN
admet-979	80	31	of	of	ADP
admet-979	80	32	test	test	NOUN
admet-979	80	33	set	set	VERB
admet-979	80	34	2	2	NUM
admet-979	80	35	.	.	X
admet-979	80	36	admet	admet	PROPN
admet-979	80	37	&	&	CCONJ
admet-979	80	38	dmpk	dmpk	PROPN
admet-979	80	39	9(3	9(3	NUM
admet-979	80	40	)	)	PUNCT
admet-979	80	41	(	(	PUNCT
admet-979	80	42	2021	2021	NUM
admet-979	80	43	)	)	PUNCT
admet-979	80	44	209	209	NUM
admet-979	80	45	-	-	SYM
admet-979	80	46	218	218	NUM
admet-979	80	47	a	a	DET
admet-979	80	48	knime	knime	ADJ
admet-979	80	49	retrospective	retrospective	ADJ
admet-979	80	50	contribution	contribution	NOUN
admet-979	80	51	to	to	ADP
admet-979	80	52	solubility	solubility	NOUN
admet-979	80	53	doi	doi	NOUN
admet-979	80	54	:	:	PUNCT
admet-979	80	55	http://dx.doi.org/10.5599/admet.979	http://dx.doi.org/10.5599/admet.979	NOUN
admet-979	80	56	213	213	NUM
admet-979	80	57	figure	figure	NOUN
admet-979	80	58	2	2	NUM
admet-979	80	59	.	.	NOUN
admet-979	80	60	comparison	comparison	NOUN
admet-979	80	61	between	between	ADP
admet-979	80	62	the	the	DET
admet-979	80	63	top	top	ADJ
admet-979	80	64	-	-	PUNCT
admet-979	80	65	rank	rank	NOUN
admet-979	80	66	models	model	NOUN
admet-979	80	67	of	of	ADP
admet-979	80	68	the	the	DET
admet-979	80	69	second	second	ADJ
admet-979	80	70	solubility	solubility	NOUN
admet-979	80	71	challenge	challenge	NOUN
admet-979	80	72	and	and	CCONJ
admet-979	80	73	our	our	PRON
admet-979	80	74	results	result	NOUN
admet-979	80	75	(	(	PUNCT
admet-979	80	76	according	accord	VERB
admet-979	80	77	to	to	ADP
admet-979	80	78	rmse	rmse	NOUN
admet-979	80	79	)	)	PUNCT
admet-979	80	80	although	although	SCONJ
admet-979	80	81	there	there	PRON
admet-979	80	82	are	be	VERB
admet-979	80	83	no	no	DET
admet-979	80	84	significant	significant	ADJ
admet-979	80	85	differences	difference	NOUN
admet-979	80	86	in	in	ADP
admet-979	80	87	terms	term	NOUN
admet-979	80	88	of	of	ADP
admet-979	80	89	prediction	prediction	NOUN
admet-979	80	90	performance	performance	NOUN
admet-979	80	91	,	,	PUNCT
admet-979	80	92	the	the	DET
admet-979	80	93	training	training	NOUN
admet-979	80	94	set	set	NOUN
admet-979	80	95	we	we	PRON
admet-979	80	96	have	have	AUX
admet-979	80	97	used	use	VERB
admet-979	80	98	contains	contain	VERB
admet-979	80	99	aqueous	aqueous	ADJ
admet-979	80	100	solubility	solubility	NOUN
admet-979	80	101	measurements	measurement	NOUN
admet-979	80	102	under	under	ADP
admet-979	80	103	non	non	ADJ
admet-979	80	104	-	-	ADJ
admet-979	80	105	specified	specified	ADJ
admet-979	80	106	experimental	experimental	ADJ
admet-979	80	107	conditions	condition	NOUN
admet-979	80	108	(	(	PUNCT
admet-979	80	109	ph	ph	ADJ
admet-979	80	110	,	,	PUNCT
admet-979	80	111	method	method	NOUN
admet-979	80	112	and	and	CCONJ
admet-979	80	113	solid	solid	ADJ
admet-979	80	114	form	form	NOUN
admet-979	80	115	)	)	PUNCT
admet-979	80	116	,	,	PUNCT
admet-979	80	117	without	without	ADP
admet-979	80	118	information	information	NOUN
admet-979	80	119	on	on	ADP
admet-979	80	120	their	their	PRON
admet-979	80	121	type	type	NOUN
admet-979	80	122	of	of	ADP
admet-979	80	123	solubility	solubility	NOUN
admet-979	80	124	(	(	PUNCT
admet-979	80	125	aqueous	aqueous	ADJ
admet-979	80	126	or	or	CCONJ
admet-979	80	127	intrinsic	intrinsic	ADJ
admet-979	80	128	)	)	PUNCT
admet-979	80	129	.	.	PUNCT
admet-979	81	1	it	it	PRON
admet-979	81	2	is	be	AUX
admet-979	81	3	known	know	VERB
admet-979	81	4	that	that	SCONJ
admet-979	81	5	the	the	DET
admet-979	81	6	presence	presence	NOUN
admet-979	81	7	of	of	ADP
admet-979	81	8	acidic	acidic	ADJ
admet-979	81	9	and	and	CCONJ
admet-979	81	10	basic	basic	ADJ
admet-979	81	11	groups	group	NOUN
admet-979	81	12	in	in	ADP
admet-979	81	13	a	a	DET
admet-979	81	14	molecule	molecule	NOUN
admet-979	81	15	and	and	CCONJ
admet-979	81	16	the	the	DET
admet-979	81	17	ph	ph	NOUN
admet-979	81	18	of	of	ADP
admet-979	81	19	the	the	DET
admet-979	81	20	medium	medium	NOUN
admet-979	81	21	affect	affect	VERB
admet-979	81	22	the	the	DET
admet-979	81	23	solubility	solubility	NOUN
admet-979	81	24	value	value	NOUN
admet-979	81	25	.	.	PUNCT
admet-979	82	1	intrinsic	intrinsic	ADJ
admet-979	82	2	solubility	solubility	NOUN
admet-979	82	3	corresponds	correspond	VERB
admet-979	82	4	to	to	ADP
admet-979	82	5	the	the	DET
admet-979	82	6	solubility	solubility	NOUN
admet-979	82	7	of	of	ADP
admet-979	82	8	the	the	DET
admet-979	82	9	uncharged	uncharged	ADJ
admet-979	82	10	molecular	molecular	ADJ
admet-979	82	11	species	specie	NOUN
admet-979	82	12	,	,	PUNCT
admet-979	82	13	whereas	whereas	SCONJ
admet-979	82	14	aqueous	aqueous	ADJ
admet-979	82	15	solubility	solubility	NOUN
admet-979	82	16	depends	depend	VERB
admet-979	82	17	on	on	ADP
admet-979	82	18	the	the	DET
admet-979	82	19	ph	ph	NOUN
admet-979	82	20	used	use	VERB
admet-979	82	21	for	for	ADP
admet-979	82	22	measurements	measurement	NOUN
admet-979	82	23	.	.	PUNCT
admet-979	83	1	therefore	therefore	ADV
admet-979	83	2	,	,	PUNCT
admet-979	83	3	not	not	PART
admet-979	83	4	all	all	DET
admet-979	83	5	the	the	DET
admet-979	83	6	values	value	NOUN
admet-979	83	7	in	in	ADP
admet-979	83	8	the	the	DET
admet-979	83	9	training	training	NOUN
admet-979	83	10	set	set	NOUN
admet-979	83	11	are	be	AUX
admet-979	83	12	true	true	ADJ
admet-979	83	13	intrinsic	intrinsic	ADJ
admet-979	83	14	solubility	solubility	NOUN
admet-979	83	15	values	value	NOUN
admet-979	83	16	,	,	PUNCT
admet-979	83	17	which	which	PRON
admet-979	83	18	influences	influence	VERB
admet-979	83	19	the	the	DET
admet-979	83	20	model	model	NOUN
admet-979	83	21	prediction	prediction	NOUN
admet-979	83	22	of	of	ADP
admet-979	83	23	the	the	DET
admet-979	83	24	external	external	ADJ
admet-979	83	25	test	test	NOUN
admet-979	83	26	set	set	VERB
admet-979	83	27	with	with	ADP
admet-979	83	28	intrinsic	intrinsic	ADJ
admet-979	83	29	solubility	solubility	NOUN
admet-979	83	30	measurements	measurement	NOUN
admet-979	83	31	,	,	PUNCT
admet-979	83	32	leading	lead	VERB
admet-979	83	33	in	in	ADP
admet-979	83	34	some	some	DET
admet-979	83	35	cases	case	NOUN
admet-979	83	36	to	to	ADP
admet-979	83	37	higher	high	ADJ
admet-979	83	38	uncertainty	uncertainty	NOUN
admet-979	83	39	for	for	ADP
admet-979	83	40	samples	sample	NOUN
admet-979	83	41	contained	contain	VERB
admet-979	83	42	in	in	ADP
admet-979	83	43	the	the	DET
admet-979	83	44	training	training	NOUN
admet-979	83	45	set	set	NOUN
admet-979	83	46	.	.	PUNCT
admet-979	84	1	we	we	PRON
admet-979	84	2	analysed	analyse	VERB
admet-979	84	3	the	the	DET
admet-979	84	4	overlap	overlap	NOUN
admet-979	84	5	of	of	ADP
admet-979	84	6	our	our	PRON
admet-979	84	7	source	source	NOUN
admet-979	84	8	set	set	VERB
admet-979	84	9	with	with	ADP
admet-979	84	10	the	the	DET
admet-979	84	11	molecules	molecule	NOUN
admet-979	84	12	from	from	ADP
admet-979	84	13	the	the	DET
admet-979	84	14	second	second	ADJ
admet-979	84	15	"	"	PUNCT
admet-979	84	16	solubility	solubility	NOUN
admet-979	84	17	challenge	challenge	NOUN
admet-979	84	18	"	"	PUNCT
admet-979	84	19	,	,	PUNCT
admet-979	84	20	resulting	result	VERB
admet-979	84	21	on	on	ADP
admet-979	84	22	two	two	NUM
admet-979	84	23	overlaps	overlap	NOUN
admet-979	84	24	of	of	ADP
admet-979	84	25	88	88	NUM
admet-979	84	26	and	and	CCONJ
admet-979	84	27	21	21	NUM
admet-979	84	28	molecules	molecule	NOUN
admet-979	84	29	,	,	PUNCT
admet-979	84	30	1st	1st	ADJ
admet-979	84	31	and	and	CCONJ
admet-979	84	32	2nd	2nd	ADJ
admet-979	84	33	test	test	NOUN
admet-979	84	34	respectively	respectively	ADV
admet-979	84	35	.	.	PUNCT
admet-979	85	1	only	only	ADV
admet-979	85	2	for	for	ADP
admet-979	85	3	the	the	DET
admet-979	85	4	case	case	NOUN
admet-979	85	5	of	of	ADP
admet-979	85	6	these	these	DET
admet-979	85	7	109	109	NUM
admet-979	85	8	overlapping	overlap	VERB
admet-979	85	9	molecules	molecule	NOUN
admet-979	85	10	,	,	PUNCT
admet-979	85	11	a	a	DET
admet-979	85	12	correlation	correlation	NOUN
admet-979	85	13	analysis	analysis	NOUN
admet-979	85	14	was	be	AUX
admet-979	85	15	performed	perform	VERB
admet-979	85	16	between	between	ADP
admet-979	85	17	the	the	DET
admet-979	85	18	intrinsic	intrinsic	ADJ
admet-979	85	19	solubility	solubility	NOUN
admet-979	85	20	values	value	NOUN
admet-979	85	21	reported	report	VERB
admet-979	85	22	in	in	ADP
admet-979	85	23	the	the	DET
admet-979	85	24	second	second	ADJ
admet-979	85	25	"	"	PUNCT
admet-979	85	26	solubility	solubility	NOUN
admet-979	85	27	challenge	challenge	NOUN
admet-979	85	28	"	"	PUNCT
admet-979	85	29	and	and	CCONJ
admet-979	85	30	the	the	DET
admet-979	85	31	aqueous	aqueous	ADJ
admet-979	85	32	solubility	solubility	NOUN
admet-979	85	33	values	value	NOUN
admet-979	85	34	reported	report	VERB
admet-979	85	35	in	in	ADP
admet-979	85	36	our	our	PRON
admet-979	85	37	initial	initial	ADJ
admet-979	85	38	source	source	NOUN
admet-979	85	39	set	set	VERB
admet-979	85	40	.	.	PUNCT
admet-979	86	1	the	the	DET
admet-979	86	2	overlapping	overlap	VERB
admet-979	86	3	molecules	molecule	NOUN
admet-979	86	4	were	be	AUX
admet-979	86	5	eliminated	eliminate	VERB
admet-979	86	6	from	from	ADP
admet-979	86	7	the	the	DET
admet-979	86	8	training	training	NOUN
admet-979	86	9	set	set	VERB
admet-979	86	10	for	for	ADP
admet-979	86	11	modelling	model	VERB
admet-979	86	12	purposes	purpose	NOUN
admet-979	86	13	.	.	PUNCT
admet-979	87	1	this	this	DET
admet-979	87	2	analysis	analysis	NOUN
admet-979	87	3	is	be	AUX
admet-979	87	4	shown	show	VERB
admet-979	87	5	in	in	ADP
admet-979	87	6	figure	figure	NOUN
admet-979	87	7	3	3	NUM
admet-979	87	8	.	.	PUNCT
admet-979	88	1	considering	consider	VERB
admet-979	88	2	the	the	DET
admet-979	88	3	lack	lack	NOUN
admet-979	88	4	of	of	ADP
admet-979	88	5	real	real	ADJ
admet-979	88	6	intrinsic	intrinsic	ADJ
admet-979	88	7	solubility	solubility	NOUN
admet-979	88	8	values	value	NOUN
admet-979	88	9	in	in	ADP
admet-979	88	10	the	the	DET
admet-979	88	11	training	training	NOUN
admet-979	88	12	set	set	NOUN
admet-979	88	13	,	,	PUNCT
admet-979	88	14	the	the	DET
admet-979	88	15	most	most	ADV
admet-979	88	16	problematic	problematic	ADJ
admet-979	88	17	molecules	molecule	NOUN
admet-979	88	18	in	in	ADP
admet-979	88	19	the	the	DET
admet-979	88	20	second	second	ADJ
admet-979	88	21	"	"	PUNCT
admet-979	88	22	solubility	solubility	NOUN
admet-979	88	23	challenge	challenge	NOUN
admet-979	88	24	"	"	PUNCT
admet-979	88	25	should	should	AUX
admet-979	88	26	be	be	AUX
admet-979	88	27	the	the	DET
admet-979	88	28	ionizable	ionizable	ADJ
admet-979	88	29	compounds	compound	NOUN
admet-979	88	30	.	.	PUNCT
admet-979	89	1	the	the	DET
admet-979	89	2	analysis	analysis	NOUN
admet-979	89	3	of	of	ADP
admet-979	89	4	residuals	residual	NOUN
admet-979	89	5	showed	show	VERB
admet-979	89	6	that	that	SCONJ
admet-979	89	7	amiodarone	amiodarone	NOUN
admet-979	89	8	(	(	PUNCT
admet-979	89	9	ts2	ts2	PROPN
admet-979	89	10	)	)	PUNCT
admet-979	89	11	,	,	PUNCT
admet-979	89	12	cisapride	cisapride	PROPN
admet-979	89	13	(	(	PUNCT
admet-979	89	14	ts1	ts1	PROPN
admet-979	89	15	)	)	PUNCT
admet-979	89	16	and	and	CCONJ
admet-979	89	17	folic	folic	ADJ
admet-979	89	18	acid	acid	NOUN
admet-979	89	19	(	(	PUNCT
admet-979	89	20	ts1	ts1	PROPN
admet-979	89	21	)	)	PUNCT
admet-979	89	22	are	be	AUX
admet-979	89	23	response	response	NOUN
admet-979	89	24	outliers	outlier	NOUN
admet-979	89	25	.	.	PUNCT
admet-979	90	1	all	all	PRON
admet-979	90	2	of	of	ADP
admet-979	90	3	them	they	PRON
admet-979	90	4	contain	contain	VERB
admet-979	90	5	at	at	ADV
admet-979	90	6	least	least	ADV
admet-979	90	7	one	one	NUM
admet-979	90	8	acidic	acidic	ADJ
admet-979	90	9	or	or	CCONJ
admet-979	90	10	basic	basic	ADJ
admet-979	90	11	functional	functional	ADJ
admet-979	90	12	group	group	NOUN
admet-979	90	13	and	and	CCONJ
admet-979	90	14	are	be	AUX
admet-979	90	15	practically	practically	ADV
admet-979	90	16	insoluble	insoluble	ADJ
admet-979	90	17	compounds	compound	NOUN
admet-979	90	18	.	.	PUNCT
admet-979	91	1	for	for	ADP
admet-979	91	2	these	these	DET
admet-979	91	3	molecules	molecule	NOUN
admet-979	91	4	,	,	PUNCT
admet-979	91	5	the	the	DET
admet-979	91	6	aqueous	aqueous	ADJ
admet-979	91	7	solubility	solubility	NOUN
admet-979	91	8	value	value	NOUN
admet-979	91	9	(	(	PUNCT
admet-979	91	10	log	log	PROPN
admet-979	91	11	sw	sw	PROPN
admet-979	91	12	)	)	PUNCT
admet-979	91	13	is	be	AUX
admet-979	91	14	different	different	ADJ
admet-979	91	15	from	from	ADP
admet-979	91	16	the	the	DET
admet-979	91	17	intrinsic	intrinsic	ADJ
admet-979	91	18	solubility	solubility	NOUN
admet-979	91	19	value	value	NOUN
admet-979	91	20	,	,	PUNCT
admet-979	91	21	since	since	SCONJ
admet-979	91	22	not	not	PART
admet-979	91	23	enough	enough	ADJ
admet-979	91	24	solute	solute	NOUN
admet-979	91	25	is	be	AUX
admet-979	91	26	dissolved	dissolve	VERB
admet-979	91	27	to	to	PART
admet-979	91	28	modify	modify	VERB
admet-979	91	29	the	the	DET
admet-979	91	30	ph	ph	NOUN
admet-979	91	31	in	in	ADP
admet-979	91	32	order	order	NOUN
admet-979	91	33	to	to	PART
admet-979	91	34	maintain	maintain	VERB
admet-979	91	35	a	a	DET
admet-979	91	36	near	near	ADV
admet-979	91	37	-	-	PUNCT
admet-979	91	38	neutral	neutral	ADJ
admet-979	91	39	species	specie	NOUN
admet-979	91	40	in	in	ADP
admet-979	91	41	the	the	DET
admet-979	91	42	poorly	poorly	ADV
admet-979	91	43	buffered	buffer	VERB
admet-979	91	44	medium	medium	ADJ
admet-979	91	45	.	.	PUNCT
admet-979	91	46	table	table	NOUN
admet-979	91	47	2	2	NUM
admet-979	91	48	describes	describe	VERB
admet-979	91	49	the	the	DET
admet-979	91	50	values	value	NOUN
admet-979	91	51	of	of	ADP
admet-979	91	52	log	log	NOUN
admet-979	91	53	s0	s0	PROPN
admet-979	91	54	(	(	PUNCT
admet-979	91	55	second	second	ADJ
admet-979	91	56	"	"	PUNCT
admet-979	91	57	solubility	solubility	NOUN
admet-979	91	58	challenge	challenge	NOUN
admet-979	91	59	"	"	PUNCT
admet-979	91	60	)	)	PUNCT
admet-979	91	61	,	,	PUNCT
admet-979	91	62	log	log	PROPN
admet-979	91	63	sw	sw	PROPN
admet-979	91	64	(	(	PUNCT
admet-979	91	65	initial	initial	ADJ
admet-979	91	66	data	datum	NOUN
admet-979	91	67	source	source	NOUN
admet-979	91	68	)	)	PUNCT
admet-979	91	69	,	,	PUNCT
admet-979	91	70	log	log	PROPN
admet-979	91	71	sw	sw	PROPN
admet-979	91	72	(	(	PUNCT
admet-979	91	73	reported	report	VERB
admet-979	91	74	in	in	ADP
admet-979	91	75	other	other	ADJ
admet-979	91	76	sources	source	NOUN
admet-979	91	77	)	)	PUNCT
admet-979	91	78	and	and	CCONJ
admet-979	91	79	log	log	VERB
admet-979	91	80	sw	sw	PROPN
admet-979	91	81	(	(	PUNCT
admet-979	91	82	predicted	predict	VERB
admet-979	91	83	)	)	PUNCT
admet-979	91	84	.	.	PUNCT
admet-979	92	1	http://dx.doi.org/10.5599/admet.979	http://dx.doi.org/10.5599/admet.979	PROPN
admet-979	92	2	falcón	falcón	PROPN
admet-979	92	3	-	-	PUNCT
admet-979	92	4	cano	cano	PROPN
admet-979	92	5	et	et	PROPN
admet-979	92	6	al	al	PROPN
admet-979	92	7	.	.	PROPN
admet-979	92	8	admet	admet	PROPN
admet-979	92	9	&	&	CCONJ
admet-979	92	10	dmpk	dmpk	PROPN
admet-979	92	11	9(3	9(3	NUM
admet-979	92	12	)	)	PUNCT
admet-979	92	13	(	(	PUNCT
admet-979	92	14	2021	2021	NUM
admet-979	92	15	)	)	PUNCT
admet-979	92	16	209	209	NUM
admet-979	92	17	-	-	SYM
admet-979	92	18	218	218	NUM
admet-979	92	19	214	214	NUM
admet-979	92	20	figure	figure	NOUN
admet-979	92	21	3	3	NUM
admet-979	92	22	.	.	PUNCT
admet-979	92	23	overlapping	overlap	VERB
admet-979	92	24	log	log	NOUN
admet-979	92	25	s0	s0	NOUN
admet-979	92	26	against	against	ADP
admet-979	92	27	log	log	NOUN
admet-979	92	28	sw	sw	PROPN
admet-979	92	29	analysis	analysis	NOUN
admet-979	92	30	between	between	ADP
admet-979	92	31	the	the	DET
admet-979	92	32	molecules	molecule	NOUN
admet-979	92	33	of	of	ADP
admet-979	92	34	the	the	DET
admet-979	92	35	second	second	ADJ
admet-979	92	36	“	"	PUNCT
admet-979	92	37	solubility	solubility	NOUN
admet-979	92	38	challenge	challenge	NOUN
admet-979	92	39	”	"	PUNCT
admet-979	92	40	and	and	CCONJ
admet-979	92	41	the	the	DET
admet-979	92	42	training	training	NOUN
admet-979	92	43	set	set	NOUN
admet-979	92	44	.	.	PUNCT
admet-979	93	1	for	for	ADP
admet-979	93	2	modelling	model	VERB
admet-979	93	3	purposes	purpose	NOUN
admet-979	93	4	,	,	PUNCT
admet-979	93	5	these	these	DET
admet-979	93	6	overlapping	overlap	VERB
admet-979	93	7	molecules	molecule	NOUN
admet-979	93	8	were	be	AUX
admet-979	93	9	eliminated	eliminate	VERB
admet-979	93	10	from	from	ADP
admet-979	93	11	the	the	DET
admet-979	93	12	training	training	NOUN
admet-979	93	13	set	set	NOUN
admet-979	93	14	.	.	PUNCT
admet-979	94	1	table	table	NOUN
admet-979	94	2	2	2	NUM
admet-979	94	3	.	.	PUNCT
admet-979	95	1	summary	summary	NOUN
admet-979	95	2	of	of	ADP
admet-979	95	3	solubility	solubility	NOUN
admet-979	95	4	values	value	NOUN
admet-979	95	5	for	for	ADP
admet-979	95	6	the	the	DET
admet-979	95	7	outliers	outlier	NOUN
admet-979	95	8	structure	structure	NOUN
admet-979	95	9	name	name	NOUN
admet-979	95	10	log	log	NOUN
admet-979	95	11	s0	s0	PROPN
admet-979	95	12	a	a	DET
admet-979	95	13	log	log	NOUN
admet-979	95	14	sw	sw	PROPN
admet-979	95	15	b	b	PROPN
admet-979	95	16	(	(	PUNCT
admet-979	95	17	initial	initial	ADJ
admet-979	95	18	source	source	NOUN
admet-979	95	19	set	set	NOUN
admet-979	95	20	)	)	PUNCT
admet-979	95	21	log	log	PROPN
admet-979	95	22	sw	sw	PROPN
admet-979	95	23	(	(	PUNCT
admet-979	95	24	predicted	predict	VERB
admet-979	95	25	)	)	PUNCT
admet-979	95	26	log	log	VERB
admet-979	95	27	sw	sw	PROPN
admet-979	95	28	c	c	PROPN
admet-979	95	29	(	(	PUNCT
admet-979	95	30	other	other	ADJ
admet-979	95	31	sources	source	NOUN
admet-979	95	32	)	)	PUNCT
admet-979	95	33	oo	oo	INTJ
admet-979	95	34	n	n	INTJ
admet-979	96	1	i	i	PRON
admet-979	97	1	o	o	VERB
admet-979	98	1	i	i	PRON
admet-979	98	2	amiodarone	amiodarone	VERB
admet-979	98	3	-10.4	-10.4	NUM
admet-979	98	4	-9.35	-9.35	NUM
admet-979	98	5	-7.54	-7.54	NUM
admet-979	98	6	-7.17	-7.17	NOUN
admet-979	99	1	[	[	X
admet-979	99	2	14	14	NUM
admet-979	99	3	]	]	X
admet-979	99	4	nh	nh	PROPN
admet-979	100	1	n	n	NUM
admet-979	101	1	o	o	NOUN
admet-979	102	1	o	o	X
admet-979	102	2	o	o	X
admet-979	102	3	o	o	X
admet-979	102	4	f	f	X
admet-979	102	5	nh	nh	PROPN
admet-979	102	6	2	2	NUM
admet-979	102	7	cl	cl	NOUN
admet-979	102	8	cisapride	cisapride	NOUN
admet-979	102	9	-6.78	-6.78	PROPN
admet-979	102	10	-5.23	-5.23	PROPN
admet-979	102	11	-4.27	-4.27	ADJ
admet-979	102	12	-4.7	-4.7	PROPN
admet-979	103	1	[	[	X
admet-979	103	2	15	15	NUM
admet-979	103	3	]	]	X
admet-979	103	4	folic	folic	ADJ
admet-979	103	5	acid	acid	NOUN
admet-979	103	6	-5.96	-5.96	NUM
admet-979	103	7	-5.44	-5.44	NUM
admet-979	103	8	-3.12	-3.12	X
admet-979	103	9	>	>	X
admet-979	103	10	-2.87	-2.87	NUM
admet-979	104	1	[	[	X
admet-979	104	2	15	15	NUM
admet-979	104	3	]	]	X
admet-979	104	4	a	a	DET
admet-979	104	5	intrinsic	intrinsic	ADJ
admet-979	104	6	aqueous	aqueous	ADJ
admet-979	104	7	solubility	solubility	NOUN
admet-979	104	8	reported	report	VERB
admet-979	104	9	in	in	ADP
admet-979	104	10	the	the	DET
admet-979	104	11	second	second	ADJ
admet-979	104	12	“	"	PUNCT
admet-979	104	13	solubility	solubility	NOUN
admet-979	104	14	challenge	challenge	NOUN
admet-979	104	15	”	"	PUNCT
admet-979	104	16	,	,	PUNCT
admet-979	104	17	b	b	X
admet-979	104	18	aqueous	aqueous	ADJ
admet-979	104	19	solubility	solubility	NOUN
admet-979	104	20	reported	report	VERB
admet-979	104	21	for	for	ADP
admet-979	104	22	the	the	DET
admet-979	104	23	three	three	NUM
admet-979	104	24	outliers	outlier	NOUN
admet-979	104	25	in	in	ADP
admet-979	104	26	the	the	DET
admet-979	104	27	initial	initial	ADJ
admet-979	104	28	source	source	NOUN
admet-979	104	29	set	set	NOUN
admet-979	104	30	,	,	PUNCT
admet-979	104	31	c	c	PROPN
admet-979	104	32	aqueous	aqueous	ADJ
admet-979	104	33	solubility	solubility	NOUN
admet-979	104	34	reported	report	VERB
admet-979	104	35	in	in	ADP
admet-979	104	36	other	other	ADJ
admet-979	104	37	sources	source	NOUN
admet-979	104	38	to	to	PART
admet-979	104	39	assess	assess	VERB
admet-979	104	40	whether	whether	SCONJ
admet-979	104	41	the	the	DET
admet-979	104	42	method	method	NOUN
admet-979	104	43	was	be	AUX
admet-979	104	44	able	able	ADJ
admet-979	104	45	to	to	PART
admet-979	104	46	deal	deal	VERB
admet-979	104	47	with	with	ADP
admet-979	104	48	the	the	DET
admet-979	104	49	uncertainty	uncertainty	NOUN
admet-979	104	50	in	in	ADP
admet-979	104	51	the	the	DET
admet-979	104	52	data	datum	NOUN
admet-979	104	53	,	,	PUNCT
admet-979	104	54	a	a	DET
admet-979	104	55	simple	simple	ADJ
admet-979	104	56	experiment	experiment	NOUN
admet-979	104	57	was	be	AUX
admet-979	104	58	performed	perform	VERB
admet-979	104	59	.	.	PUNCT
admet-979	105	1	as	as	SCONJ
admet-979	105	2	shown	show	VERB
admet-979	105	3	in	in	ADP
admet-979	105	4	figure	figure	NOUN
admet-979	105	5	3	3	NUM
admet-979	105	6	,	,	PUNCT
admet-979	105	7	88	88	NUM
admet-979	105	8	molecules	molecule	NOUN
admet-979	105	9	from	from	ADP
admet-979	105	10	the	the	DET
admet-979	105	11	first	first	ADJ
admet-979	105	12	test	test	NOUN
admet-979	105	13	set	set	NOUN
admet-979	105	14	of	of	ADP
admet-979	105	15	the	the	DET
admet-979	105	16	challenge	challenge	NOUN
admet-979	105	17	overlapped	overlap	VERB
admet-979	105	18	with	with	ADP
admet-979	105	19	our	our	PRON
admet-979	105	20	initial	initial	ADJ
admet-979	105	21	source	source	NOUN
admet-979	105	22	set	set	VERB
admet-979	105	23	.	.	PUNCT
admet-979	106	1	a	a	DET
admet-979	106	2	correlation	correlation	NOUN
admet-979	106	3	analysis	analysis	NOUN
admet-979	106	4	between	between	ADP
admet-979	106	5	the	the	DET
admet-979	106	6	two	two	NUM
admet-979	106	7	solubility	solubility	NOUN
admet-979	106	8	values	value	NOUN
admet-979	106	9	reported	report	VERB
admet-979	106	10	by	by	ADP
admet-979	106	11	each	each	DET
admet-979	106	12	overlapping	overlap	VERB
admet-979	106	13	molecule	molecule	NOUN
admet-979	106	14	showed	show	VERB
admet-979	106	15	a	a	DET
admet-979	106	16	root	root	NOUN
admet-979	106	17	mean	mean	NOUN
admet-979	106	18	squared	square	VERB
admet-979	106	19	error	error	NOUN
admet-979	106	20	of	of	ADP
admet-979	106	21	0.568	0.568	NUM
admet-979	106	22	log	log	NOUN
admet-979	106	23	units	unit	NOUN
admet-979	106	24	.	.	PUNCT
admet-979	107	1	we	we	PRON
admet-979	107	2	assume	assume	VERB
admet-979	107	3	that	that	SCONJ
admet-979	107	4	the	the	DET
admet-979	107	5	value	value	NOUN
admet-979	107	6	reported	report	VERB
admet-979	107	7	in	in	ADP
admet-979	107	8	the	the	DET
admet-979	107	9	challenge	challenge	NOUN
admet-979	107	10	refers	refer	VERB
admet-979	107	11	to	to	ADP
admet-979	107	12	a	a	DET
admet-979	107	13	curated	curate	VERB
admet-979	107	14	and	and	CCONJ
admet-979	107	15	reliable	reliable	ADJ
admet-979	107	16	measurement	measurement	NOUN
admet-979	107	17	,	,	PUNCT
admet-979	107	18	whereas	whereas	SCONJ
admet-979	107	19	the	the	DET
admet-979	107	20	value	value	NOUN
admet-979	107	21	reported	report	VERB
admet-979	107	22	in	in	ADP
admet-979	107	23	our	our	PRON
admet-979	107	24	initial	initial	ADJ
admet-979	107	25	source	source	NOUN
admet-979	107	26	set	set	NOUN
admet-979	107	27	could	could	AUX
admet-979	107	28	be	be	AUX
admet-979	107	29	of	of	ADP
admet-979	107	30	potential	potential	ADJ
admet-979	107	31	uncertainty	uncertainty	NOUN
admet-979	107	32	.	.	PUNCT
admet-979	108	1	there	there	PRON
admet-979	108	2	is	be	VERB
admet-979	108	3	a	a	DET
admet-979	108	4	significant	significant	ADJ
admet-979	108	5	difference	difference	NOUN
admet-979	108	6	between	between	ADP
admet-979	108	7	the	the	DET
admet-979	108	8	two	two	NUM
admet-979	108	9	sets	set	NOUN
admet-979	108	10	of	of	ADP
admet-979	108	11	values	value	NOUN
admet-979	108	12	for	for	ADP
admet-979	108	13	the	the	DET
admet-979	108	14	88	88	NUM
admet-979	108	15	admet	admet	NOUN
admet-979	108	16	&	&	CCONJ
admet-979	108	17	dmpk	dmpk	PROPN
admet-979	108	18	9(3	9(3	NUM
admet-979	108	19	)	)	PUNCT
admet-979	108	20	(	(	PUNCT
admet-979	108	21	2021	2021	NUM
admet-979	108	22	)	)	PUNCT
admet-979	108	23	209	209	NUM
admet-979	108	24	-	-	SYM
admet-979	108	25	218	218	NUM
admet-979	108	26	a	a	DET
admet-979	108	27	knime	knime	ADJ
admet-979	108	28	retrospective	retrospective	ADJ
admet-979	108	29	contribution	contribution	NOUN
admet-979	108	30	to	to	ADP
admet-979	108	31	solubility	solubility	NOUN
admet-979	108	32	doi	doi	NOUN
admet-979	108	33	:	:	PUNCT
admet-979	108	34	http://dx.doi.org/10.5599/admet.979	http://dx.doi.org/10.5599/admet.979	NOUN
admet-979	108	35	215	215	NUM
admet-979	108	36	molecules	molecule	NOUN
admet-979	108	37	(	(	PUNCT
admet-979	108	38	confidence	confidence	NOUN
admet-979	108	39	interval	interval	NOUN
admet-979	108	40	(	(	PUNCT
admet-979	108	41	ci	ci	NOUN
admet-979	108	42	):	):	PUNCT
admet-979	108	43	95	95	NUM
admet-979	108	44	%	%	NOUN
admet-979	108	45	;	;	PUNCT
admet-979	108	46	p	p	X
admet-979	108	47	=	=	NOUN
admet-979	108	48	2.9e-5	2.9e-5	NUM
admet-979	108	49	)	)	PUNCT
admet-979	108	50	.	.	PUNCT
admet-979	109	1	next	next	ADV
admet-979	109	2	,	,	PUNCT
admet-979	109	3	a	a	DET
admet-979	109	4	paired	pair	VERB
admet-979	109	5	-	-	PUNCT
admet-979	109	6	sample	sample	NOUN
admet-979	109	7	t	t	NOUN
admet-979	109	8	-	-	PUNCT
admet-979	109	9	test	test	NOUN
admet-979	109	10	was	be	AUX
admet-979	109	11	developed	develop	VERB
admet-979	109	12	for	for	ADP
admet-979	109	13	comparing	compare	VERB
admet-979	109	14	the	the	DET
admet-979	109	15	performance	performance	NOUN
admet-979	109	16	of	of	ADP
admet-979	109	17	two	two	NUM
admet-979	109	18	models	model	NOUN
admet-979	109	19	based	base	VERB
admet-979	109	20	on	on	ADP
admet-979	109	21	two	two	NUM
admet-979	109	22	different	different	ADJ
admet-979	109	23	training	training	NOUN
admet-979	109	24	sets	set	NOUN
admet-979	109	25	:	:	PUNCT
admet-979	109	26	(	(	PUNCT
admet-979	109	27	a	a	X
admet-979	109	28	)	)	PUNCT
admet-979	109	29	the	the	DET
admet-979	109	30	literature	literature	NOUN
admet-979	109	31	solubility	solubility	NOUN
admet-979	109	32	data	datum	NOUN
admet-979	109	33	reported	report	VERB
admet-979	109	34	in	in	ADP
admet-979	109	35	our	our	PRON
admet-979	109	36	initial	initial	ADJ
admet-979	109	37	source	source	NOUN
admet-979	109	38	set	set	VERB
admet-979	109	39	and	and	CCONJ
admet-979	109	40	(	(	PUNCT
admet-979	109	41	b	b	X
admet-979	109	42	)	)	PUNCT
admet-979	109	43	the	the	DET
admet-979	109	44	reliable	reliable	ADJ
admet-979	109	45	intrinsic	intrinsic	ADJ
admet-979	109	46	solubility	solubility	NOUN
admet-979	109	47	measurements	measurement	NOUN
admet-979	109	48	reported	report	VERB
admet-979	109	49	in	in	ADP
admet-979	109	50	the	the	DET
admet-979	109	51	first	first	ADJ
admet-979	109	52	set	set	NOUN
admet-979	109	53	of	of	ADP
admet-979	109	54	the	the	DET
admet-979	109	55	challenge	challenge	NOUN
admet-979	109	56	.	.	PUNCT
admet-979	110	1	both	both	DET
admet-979	110	2	models	model	NOUN
admet-979	110	3	were	be	AUX
admet-979	110	4	evaluated	evaluate	VERB
admet-979	110	5	on	on	ADP
admet-979	110	6	the	the	DET
admet-979	110	7	second	second	ADJ
admet-979	110	8	challenge	challenge	NOUN
admet-979	110	9	test	test	NOUN
admet-979	110	10	.	.	PUNCT
admet-979	111	1	there	there	PRON
admet-979	111	2	was	be	VERB
admet-979	111	3	no	no	DET
admet-979	111	4	significant	significant	ADJ
admet-979	111	5	difference	difference	NOUN
admet-979	111	6	(	(	PUNCT
admet-979	111	7	ci	ci	NOUN
admet-979	111	8	:	:	PUNCT
admet-979	111	9	95	95	NUM
admet-979	111	10	%	%	NOUN
admet-979	111	11	,	,	PUNCT
admet-979	111	12	p	p	X
admet-979	111	13	=	=	NOUN
admet-979	111	14	0.58	0.58	NUM
admet-979	111	15	)	)	PUNCT
admet-979	111	16	between	between	ADP
admet-979	111	17	the	the	DET
admet-979	111	18	root	root	NOUN
admet-979	111	19	mean	mean	VERB
admet-979	111	20	squared	square	VERB
admet-979	111	21	errors	error	NOUN
admet-979	111	22	achieved	achieve	VERB
admet-979	111	23	on	on	ADP
admet-979	111	24	the	the	DET
admet-979	111	25	second	second	ADJ
admet-979	111	26	challenge	challenge	NOUN
admet-979	111	27	test	test	NOUN
admet-979	111	28	using	use	VERB
admet-979	111	29	one	one	NUM
admet-979	111	30	or	or	CCONJ
admet-979	111	31	the	the	DET
admet-979	111	32	other	other	ADJ
admet-979	111	33	training	training	NOUN
admet-979	111	34	sets	set	NOUN
admet-979	111	35	.	.	PUNCT
admet-979	112	1	however	however	ADV
admet-979	112	2	,	,	PUNCT
admet-979	112	3	if	if	SCONJ
admet-979	112	4	a	a	DET
admet-979	112	5	single	single	ADJ
admet-979	112	6	random	random	ADJ
admet-979	112	7	forest	forest	NOUN
admet-979	112	8	regression	regression	NOUN
admet-979	112	9	without	without	ADP
admet-979	112	10	recursive	recursive	ADJ
admet-979	112	11	selection	selection	NOUN
admet-979	112	12	of	of	ADP
admet-979	112	13	data	datum	NOUN
admet-979	112	14	and	and	CCONJ
admet-979	112	15	variables	variable	NOUN
admet-979	112	16	and	and	CCONJ
admet-979	112	17	without	without	ADP
admet-979	112	18	applying	apply	VERB
admet-979	112	19	a	a	DET
admet-979	112	20	consensus	consensus	NOUN
admet-979	112	21	model	model	NOUN
admet-979	112	22	is	be	AUX
admet-979	112	23	used	use	VERB
admet-979	112	24	as	as	ADP
admet-979	112	25	the	the	DET
admet-979	112	26	modelling	modelling	NOUN
admet-979	112	27	algorithm	algorithm	NOUN
admet-979	112	28	,	,	PUNCT
admet-979	112	29	the	the	DET
admet-979	112	30	t	t	NOUN
admet-979	112	31	-	-	PUNCT
admet-979	112	32	test	test	NOUN
admet-979	112	33	highlights	highlight	NOUN
admet-979	112	34	a	a	DET
admet-979	112	35	significant	significant	ADJ
admet-979	112	36	difference	difference	NOUN
admet-979	112	37	(	(	PUNCT
admet-979	112	38	ci	ci	NOUN
admet-979	112	39	:	:	PUNCT
admet-979	112	40	95	95	NUM
admet-979	112	41	%	%	NOUN
admet-979	112	42	;	;	PUNCT
admet-979	112	43	p	p	NOUN
admet-979	112	44	=	=	SYM
admet-979	112	45	3.3	3.3	NUM
admet-979	112	46	e-6	e-6	NOUN
admet-979	112	47	)	)	PUNCT
admet-979	112	48	.	.	PUNCT
admet-979	113	1	the	the	DET
admet-979	113	2	influence	influence	NOUN
admet-979	113	3	of	of	ADP
admet-979	113	4	data	datum	NOUN
admet-979	113	5	quality	quality	NOUN
admet-979	113	6	on	on	ADP
admet-979	113	7	model	model	NOUN
admet-979	113	8	performance	performance	NOUN
admet-979	113	9	depends	depend	VERB
admet-979	113	10	on	on	ADP
admet-979	113	11	the	the	DET
admet-979	113	12	modelling	modelling	NOUN
admet-979	113	13	procedure	procedure	NOUN
admet-979	113	14	used	use	VERB
admet-979	113	15	.	.	PUNCT
admet-979	114	1	thus	thus	ADV
admet-979	114	2	,	,	PUNCT
admet-979	114	3	data	datum	NOUN
admet-979	114	4	quality	quality	NOUN
admet-979	114	5	was	be	AUX
admet-979	114	6	not	not	PART
admet-979	114	7	the	the	DET
admet-979	114	8	determinant	determinant	ADJ
admet-979	114	9	factor	factor	NOUN
admet-979	114	10	when	when	SCONJ
admet-979	114	11	an	an	DET
admet-979	114	12	appropriate	appropriate	ADJ
admet-979	114	13	modelling	modelling	NOUN
admet-979	114	14	approach	approach	NOUN
admet-979	114	15	was	be	AUX
admet-979	114	16	designed	design	VERB
admet-979	114	17	to	to	PART
admet-979	114	18	address	address	VERB
admet-979	114	19	data	datum	NOUN
admet-979	114	20	uncertainty	uncertainty	NOUN
admet-979	114	21	by	by	ADP
admet-979	114	22	selecting	select	VERB
admet-979	114	23	the	the	DET
admet-979	114	24	most	most	ADV
admet-979	114	25	important	important	ADJ
admet-979	114	26	variables	variable	NOUN
admet-979	114	27	and	and	CCONJ
admet-979	114	28	using	use	VERB
admet-979	114	29	a	a	DET
admet-979	114	30	consensus	consensus	NOUN
admet-979	114	31	model	model	NOUN
admet-979	114	32	of	of	ADP
admet-979	114	33	combined	combined	ADJ
admet-979	114	34	single	single	ADJ
admet-979	114	35	model	model	NOUN
admet-979	114	36	predictions	prediction	NOUN
admet-979	114	37	.	.	PUNCT
admet-979	115	1	table	table	NOUN
admet-979	115	2	3	3	NUM
admet-979	115	3	shows	show	VERB
admet-979	115	4	a	a	DET
admet-979	115	5	review	review	NOUN
admet-979	115	6	of	of	ADP
admet-979	115	7	the	the	DET
admet-979	115	8	results	result	NOUN
admet-979	115	9	.	.	PUNCT
admet-979	116	1	table	table	NOUN
admet-979	116	2	3	3	NUM
admet-979	116	3	.	.	PUNCT
admet-979	117	1	mean	mean	VERB
admet-979	117	2	with	with	ADP
admet-979	117	3	std	std	NOUN
admet-979	117	4	statistics	statistic	NOUN
admet-979	117	5	based	base	VERB
admet-979	117	6	on	on	ADP
admet-979	117	7	two	two	NUM
admet-979	117	8	training	training	NOUN
admet-979	117	9	sets	set	NOUN
admet-979	117	10	when	when	SCONJ
admet-979	117	11	predicting	predict	VERB
admet-979	117	12	the	the	DET
admet-979	117	13	second	second	ADJ
admet-979	117	14	test	test	NOUN
admet-979	117	15	of	of	ADP
admet-979	117	16	the	the	DET
admet-979	117	17	second	second	ADJ
admet-979	117	18	“	"	PUNCT
admet-979	117	19	solubility	solubility	NOUN
admet-979	117	20	challenge	challenge	NOUN
admet-979	117	21	”	"	PUNCT
admet-979	117	22	using	use	VERB
admet-979	117	23	our	our	PRON
admet-979	117	24	method	method	NOUN
admet-979	117	25	(	(	PUNCT
admet-979	117	26	recursive	recursive	ADJ
admet-979	117	27	random	random	ADJ
admet-979	117	28	forest	forest	NOUN
admet-979	117	29	(	(	PUNCT
admet-979	117	30	consensus	consensus	NOUN
admet-979	117	31	)	)	PUNCT
admet-979	117	32	)	)	PUNCT
admet-979	118	1	versus	versus	ADP
admet-979	118	2	a	a	DET
admet-979	118	3	single	single	ADJ
admet-979	118	4	rrf	rrf	NOUN
admet-979	118	5	:	:	PUNCT
admet-979	118	6	reliable	reliable	ADJ
admet-979	118	7	solubility	solubility	NOUN
admet-979	118	8	measurements	measurement	NOUN
admet-979	118	9	(	(	PUNCT
admet-979	118	10	data	datum	NOUN
admet-979	118	11	challenge	challenge	NOUN
admet-979	118	12	)	)	PUNCT
admet-979	118	13	and	and	CCONJ
admet-979	118	14	literature	literature	NOUN
admet-979	118	15	solubility	solubility	NOUN
admet-979	118	16	data	datum	NOUN
admet-979	118	17	.	.	PUNCT
admet-979	119	1	*	*	PUNCT
admet-979	119	2	the	the	DET
admet-979	119	3	results	result	NOUN
admet-979	119	4	are	be	AUX
admet-979	119	5	reported	report	VERB
admet-979	119	6	as	as	ADP
admet-979	119	7	mean	mean	NOUN
admet-979	119	8	(	(	PUNCT
admet-979	119	9	std	std	NOUN
admet-979	119	10	)	)	PUNCT
admet-979	119	11	.	.	PUNCT
admet-979	120	1	the	the	DET
admet-979	120	2	std	std	NOUN
admet-979	120	3	was	be	AUX
admet-979	120	4	computed	compute	VERB
admet-979	120	5	by	by	ADP
admet-979	120	6	repeating	repeat	VERB
admet-979	120	7	10	10	NUM
admet-979	120	8	-	-	PUNCT
admet-979	120	9	times	time	NOUN
admet-979	120	10	the	the	DET
admet-979	120	11	modelling	modelling	NOUN
admet-979	120	12	procedure	procedure	NOUN
admet-979	120	13	.	.	PUNCT
admet-979	121	1	automated	automate	VERB
admet-979	121	2	system	system	NOUN
admet-979	121	3	for	for	ADP
admet-979	121	4	aqueous	aqueous	ADJ
admet-979	121	5	solubility	solubility	NOUN
admet-979	121	6	prediction	prediction	NOUN
admet-979	121	7	we	we	PRON
admet-979	121	8	trust	trust	VERB
admet-979	121	9	there	there	PRON
admet-979	121	10	is	be	VERB
admet-979	121	11	a	a	DET
admet-979	121	12	need	need	NOUN
admet-979	121	13	to	to	PART
admet-979	121	14	make	make	VERB
admet-979	121	15	publicly	publicly	ADV
admet-979	121	16	available	available	ADJ
admet-979	121	17	a	a	DET
admet-979	121	18	reliable	reliable	ADJ
admet-979	121	19	and	and	CCONJ
admet-979	121	20	diverse	diverse	ADJ
admet-979	121	21	data	datum	NOUN
admet-979	121	22	set	set	VERB
admet-979	121	23	of	of	ADP
admet-979	121	24	intrinsic	intrinsic	ADJ
admet-979	121	25	solubility	solubility	NOUN
admet-979	121	26	measurements	measurement	NOUN
admet-979	121	27	for	for	ADP
admet-979	121	28	a	a	DET
admet-979	121	29	rigorous	rigorous	ADJ
admet-979	121	30	comparison	comparison	NOUN
admet-979	121	31	between	between	ADP
admet-979	121	32	modelling	model	VERB
admet-979	121	33	algorithms	algorithm	NOUN
admet-979	121	34	,	,	PUNCT
admet-979	121	35	due	due	ADP
admet-979	121	36	to	to	ADP
admet-979	121	37	the	the	DET
admet-979	121	38	relative	relative	ADJ
admet-979	121	39	influence	influence	NOUN
admet-979	121	40	of	of	ADP
admet-979	121	41	data	datum	NOUN
admet-979	121	42	quality	quality	NOUN
admet-979	121	43	on	on	ADP
admet-979	121	44	the	the	DET
admet-979	121	45	performance	performance	NOUN
admet-979	121	46	of	of	ADP
admet-979	121	47	a	a	DET
admet-979	121	48	model	model	NOUN
admet-979	121	49	.	.	PUNCT
admet-979	122	1	furthermore	furthermore	ADV
admet-979	122	2	,	,	PUNCT
admet-979	122	3	applicability	applicability	NOUN
admet-979	122	4	and	and	CCONJ
admet-979	122	5	reproducibility	reproducibility	NOUN
admet-979	122	6	of	of	ADP
admet-979	122	7	solubility	solubility	NOUN
admet-979	122	8	qspr	qspr	NOUN
admet-979	122	9	models	model	NOUN
admet-979	122	10	should	should	AUX
admet-979	122	11	be	be	AUX
admet-979	122	12	a	a	DET
admet-979	122	13	priority	priority	NOUN
admet-979	122	14	for	for	SCONJ
admet-979	122	15	data	datum	NOUN
admet-979	122	16	to	to	PART
admet-979	122	17	be	be	AUX
admet-979	122	18	findable	findable	ADJ
admet-979	122	19	,	,	PUNCT
admet-979	122	20	accessible	accessible	ADJ
admet-979	122	21	,	,	PUNCT
admet-979	122	22	interoperable	interoperable	ADJ
admet-979	122	23	and	and	CCONJ
admet-979	122	24	reusable	reusable	ADJ
admet-979	122	25	(	(	PUNCT
admet-979	122	26	fair	fair	ADJ
admet-979	122	27	)	)	PUNCT
admet-979	123	1	[	[	X
admet-979	123	2	16–18	16–18	NUM
admet-979	123	3	]	]	PUNCT
admet-979	123	4	.	.	PUNCT
admet-979	124	1	in	in	ADP
admet-979	124	2	this	this	DET
admet-979	124	3	regard	regard	NOUN
admet-979	124	4	,	,	PUNCT
admet-979	124	5	the	the	DET
admet-979	124	6	final	final	ADJ
admet-979	124	7	purpose	purpose	NOUN
admet-979	124	8	of	of	ADP
admet-979	124	9	the	the	DET
admet-979	124	10	current	current	ADJ
admet-979	124	11	commentary	commentary	NOUN
admet-979	124	12	is	be	AUX
admet-979	124	13	to	to	PART
admet-979	124	14	make	make	VERB
admet-979	124	15	publicly	publicly	ADV
admet-979	124	16	available	available	ADJ
admet-979	124	17	an	an	DET
admet-979	124	18	automated	automate	VERB
admet-979	124	19	system	system	NOUN
admet-979	124	20	for	for	ADP
admet-979	124	21	in	in	ADP
admet-979	124	22	silico	silico	NOUN
admet-979	124	23	aqueous	aqueous	ADJ
admet-979	124	24	solubility	solubility	NOUN
admet-979	124	25	assessment	assessment	NOUN
admet-979	124	26	.	.	PUNCT
admet-979	125	1	our	our	PRON
admet-979	125	2	model	model	NOUN
admet-979	125	3	has	have	AUX
admet-979	125	4	been	be	AUX
admet-979	125	5	successfully	successfully	ADV
admet-979	125	6	validated	validate	VERB
admet-979	125	7	in	in	ADP
admet-979	125	8	a	a	DET
admet-979	125	9	previous	previous	ADJ
admet-979	125	10	published	publish	VERB
admet-979	125	11	study	study	NOUN
admet-979	125	12	and	and	CCONJ
admet-979	125	13	has	have	AUX
admet-979	125	14	been	be	AUX
admet-979	125	15	blind	blind	ADJ
admet-979	125	16	tested	test	VERB
admet-979	125	17	with	with	ADP
admet-979	125	18	the	the	DET
admet-979	125	19	second	second	ADJ
admet-979	125	20	“	"	PUNCT
admet-979	125	21	solubility	solubility	NOUN
admet-979	125	22	challenge	challenge	NOUN
admet-979	125	23	”	"	PUNCT
admet-979	125	24	,	,	PUNCT
admet-979	125	25	showing	show	VERB
admet-979	125	26	an	an	DET
admet-979	125	27	adequate	adequate	ADJ
admet-979	125	28	performance	performance	NOUN
admet-979	125	29	.	.	PUNCT
admet-979	126	1	the	the	DET
admet-979	126	2	knime	knime	ADJ
admet-979	126	3	workflow	workflow	NOUN
admet-979	126	4	published	publish	VERB
admet-979	126	5	with	with	ADP
admet-979	126	6	the	the	DET
admet-979	126	7	paper	paper	NOUN
admet-979	126	8	contains	contain	VERB
admet-979	126	9	the	the	DET
admet-979	126	10	results	result	NOUN
admet-979	126	11	of	of	ADP
admet-979	126	12	our	our	PRON
admet-979	126	13	model	model	NOUN
admet-979	126	14	on	on	ADP
admet-979	126	15	the	the	DET
admet-979	126	16	second	second	ADJ
admet-979	126	17	“	"	PUNCT
admet-979	126	18	solubility	solubility	NOUN
admet-979	126	19	challenge	challenge	NOUN
admet-979	126	20	”	"	PUNCT
admet-979	126	21	and	and	CCONJ
admet-979	126	22	allows	allow	VERB
admet-979	126	23	the	the	DET
admet-979	126	24	prediction	prediction	NOUN
admet-979	126	25	of	of	ADP
admet-979	126	26	new	new	ADJ
admet-979	126	27	sets	set	NOUN
admet-979	126	28	.	.	PUNCT
admet-979	127	1	the	the	DET
admet-979	127	2	user	user	NOUN
admet-979	127	3	can	can	AUX
admet-979	127	4	download	download	VERB
admet-979	127	5	the	the	DET
admet-979	127	6	workflow	workflow	NOUN
admet-979	127	7	and	and	CCONJ
admet-979	127	8	follow	follow	VERB
admet-979	127	9	the	the	DET
admet-979	127	10	instructions	instruction	NOUN
admet-979	127	11	it	it	PRON
admet-979	127	12	contains	contain	VERB
admet-979	127	13	from	from	ADP
admet-979	127	14	https://pikairos.eu/download/aqueous	https://pikairos.eu/download/aqueous	PROPN
admet-979	127	15	_	_	PROPN
admet-979	127	16	solubility_prediction/.	solubility_prediction/.	PROPN
admet-979	127	17	we	we	PRON
admet-979	127	18	developed	develop	VERB
admet-979	127	19	a	a	DET
admet-979	127	20	version	version	NOUN
admet-979	127	21	based	base	VERB
admet-979	127	22	on	on	ADP
admet-979	127	23	rdkit	rdkit	NOUN
admet-979	127	24	and	and	CCONJ
admet-979	127	25	alvadesc	alvadesc	NOUN
admet-979	127	26	descriptors	descriptor	NOUN
admet-979	127	27	,	,	PUNCT
admet-979	127	28	calculated	calculate	VERB
admet-979	127	29	using	use	VERB
admet-979	127	30	the	the	DET
admet-979	127	31	“	"	PUNCT
admet-979	127	32	descriptor	descriptor	NOUN
admet-979	127	33	”	"	PUNCT
admet-979	127	34	node	node	NOUN
admet-979	127	35	contained	contain	VERB
admet-979	127	36	in	in	ADP
admet-979	127	37	the	the	DET
admet-979	127	38	“	"	PUNCT
admet-979	127	39	alvadesc	alvadesc	NOUN
admet-979	127	40	”	"	PUNCT
admet-979	127	41	extension	extension	NOUN
admet-979	127	42	.	.	PUNCT
admet-979	128	1	alvadesc	alvadesc	PROPN
admet-979	128	2	1.0.16	1.0.16	NUM
admet-979	128	3	is	be	AUX
admet-979	128	4	available	available	ADJ
admet-979	128	5	with	with	ADP
admet-979	128	6	academic	academic	ADJ
admet-979	128	7	or	or	CCONJ
admet-979	128	8	commercial	commercial	ADJ
admet-979	128	9	licenses	license	NOUN
admet-979	128	10	,	,	PUNCT
admet-979	128	11	which	which	PRON
admet-979	128	12	can	can	AUX
admet-979	128	13	be	be	AUX
admet-979	128	14	obtained	obtain	VERB
admet-979	128	15	by	by	ADP
admet-979	128	16	requesting	request	VERB
admet-979	128	17	a	a	DET
admet-979	128	18	quote	quote	INTJ
admet-979	128	19	online	online	ADJ
admet-979	128	20	(	(	PUNCT
admet-979	128	21	registration	registration	NOUN
admet-979	128	22	required	require	VERB
admet-979	128	23	)	)	PUNCT
admet-979	128	24	or	or	CCONJ
admet-979	128	25	by	by	ADP
admet-979	128	26	contacting	contact	VERB
admet-979	128	27	them	they	PRON
admet-979	128	28	directly	directly	ADV
admet-979	128	29	by	by	ADP
admet-979	128	30	email	email	NOUN
admet-979	128	31	(	(	PUNCT
admet-979	128	32	chm@kode-solutions.net	chm@kode-solutions.net	NOUN
admet-979	128	33	)	)	PUNCT
admet-979	128	34	.	.	PUNCT
admet-979	129	1	only	only	ADV
admet-979	129	2	the	the	DET
admet-979	129	3	smiles	smile	NOUN
admet-979	129	4	codes	code	NOUN
admet-979	129	5	of	of	ADP
admet-979	129	6	the	the	DET
admet-979	129	7	structures	structure	NOUN
admet-979	129	8	are	be	AUX
admet-979	129	9	needed	need	VERB
admet-979	129	10	for	for	ADP
admet-979	129	11	aqueous	aqueous	ADJ
admet-979	129	12	solubility	solubility	NOUN
admet-979	129	13	prediction	prediction	NOUN
admet-979	129	14	,	,	PUNCT
admet-979	129	15	as	as	SCONJ
admet-979	129	16	the	the	DET
admet-979	129	17	model	model	NOUN
admet-979	129	18	does	do	AUX
admet-979	129	19	not	not	PART
admet-979	129	20	require	require	VERB
admet-979	129	21	any	any	DET
admet-979	129	22	experimentally	experimentally	ADV
admet-979	129	23	determined	determine	VERB
admet-979	129	24	value	value	NOUN
admet-979	129	25	for	for	ADP
admet-979	129	26	solubility	solubility	NOUN
admet-979	129	27	calculation	calculation	NOUN
admet-979	129	28	.	.	PUNCT
admet-979	130	1	the	the	DET
admet-979	130	2	model	model	NOUN
admet-979	130	3	is	be	AUX
admet-979	130	4	characterized	characterize	VERB
admet-979	130	5	by	by	ADP
admet-979	130	6	its	its	PRON
admet-979	130	7	simplicity	simplicity	NOUN
admet-979	130	8	since	since	SCONJ
admet-979	130	9	it	it	PRON
admet-979	130	10	is	be	AUX
admet-979	130	11	only	only	ADV
admet-979	130	12	based	base	VERB
admet-979	130	13	on	on	ADP
admet-979	130	14	0	0	NUM
admet-979	130	15	-	-	PUNCT
admet-979	130	16	2d	2d	NUM
admet-979	130	17	descriptors	descriptor	NOUN
admet-979	130	18	.	.	PUNCT
admet-979	131	1	in	in	ADP
admet-979	131	2	addition	addition	NOUN
admet-979	131	3	,	,	PUNCT
admet-979	131	4	the	the	DET
admet-979	131	5	model	model	NOUN
admet-979	131	6	is	be	AUX
admet-979	131	7	implemented	implement	VERB
admet-979	131	8	in	in	ADP
admet-979	131	9	the	the	DET
admet-979	131	10	open	open	ADJ
admet-979	131	11	-	-	PUNCT
admet-979	131	12	source	source	NOUN
admet-979	131	13	analytics	analytic	NOUN
admet-979	131	14	platform	platform	NOUN
admet-979	131	15	knime	knime	NOUN
admet-979	131	16	,	,	PUNCT
admet-979	131	17	which	which	PRON
admet-979	131	18	is	be	AUX
admet-979	131	19	a	a	DET
admet-979	131	20	user	user	NOUN
admet-979	131	21	-	-	PUNCT
admet-979	131	22	friendly	friendly	ADJ
admet-979	131	23	software	software	NOUN
admet-979	131	24	suitable	suitable	ADJ
admet-979	131	25	for	for	ADP
admet-979	131	26	further	further	ADJ
admet-979	131	27	data	datum	NOUN
admet-979	131	28	analysis	analysis	NOUN
admet-979	131	29	and	and	CCONJ
admet-979	131	30	visualization	visualization	NOUN
admet-979	131	31	.	.	PUNCT
admet-979	132	1	test	test	NOUN
admet-979	132	2	reliable	reliable	ADJ
admet-979	132	3	solubility	solubility	NOUN
admet-979	132	4	measurements	measurement	NOUN
admet-979	132	5	(	(	PUNCT
admet-979	132	6	data	datum	NOUN
admet-979	132	7	challenge	challenge	NOUN
admet-979	132	8	)	)	PUNCT
admet-979	132	9	n	n	CCONJ
admet-979	132	10	(	(	PUNCT
admet-979	132	11	training	training	NOUN
admet-979	132	12	)	)	PUNCT
admet-979	132	13	=	=	SYM
admet-979	132	14	88	88	NUM
admet-979	132	15	literature	literature	NOUN
admet-979	132	16	solubility	solubility	NOUN
admet-979	132	17	data	datum	NOUN
admet-979	132	18	(	(	PUNCT
admet-979	132	19	reported	report	VERB
admet-979	132	20	in	in	ADP
admet-979	132	21	initial	initial	ADJ
admet-979	132	22	data	datum	NOUN
admet-979	132	23	source	source	NOUN
admet-979	132	24	)	)	PUNCT
admet-979	132	25	n	n	CCONJ
admet-979	132	26	(	(	PUNCT
admet-979	132	27	training	training	NOUN
admet-979	132	28	)	)	PUNCT
admet-979	132	29	=	=	SYM
admet-979	132	30	88	88	NUM
admet-979	132	31	r	r	NOUN
admet-979	132	32	2	2	NUM
admet-979	132	33	(	(	PUNCT
admet-979	132	34	validation	validation	NOUN
admet-979	132	35	)	)	PUNCT
admet-979	132	36	*	*	PUNCT
admet-979	132	37	rmse	rmse	NOUN
admet-979	132	38	(	(	PUNCT
admet-979	132	39	validation	validation	NOUN
admet-979	132	40	)	)	PUNCT
admet-979	132	41	*	*	PUNCT
admet-979	133	1	r	r	NOUN
admet-979	133	2	2	2	NUM
admet-979	133	3	(	(	PUNCT
admet-979	133	4	validation	validation	NOUN
admet-979	133	5	)	)	PUNCT
admet-979	133	6	*	*	PUNCT
admet-979	133	7	rmse	rmse	NOUN
admet-979	133	8	(	(	PUNCT
admet-979	133	9	validation	validation	NOUN
admet-979	133	10	)	)	PUNCT
admet-979	133	11	*	*	PUNCT
admet-979	133	12	recursive	recursive	ADJ
admet-979	133	13	random	random	ADJ
admet-979	133	14	forest	forest	NOUN
admet-979	133	15	(	(	PUNCT
admet-979	133	16	consensus	consensus	NOUN
admet-979	133	17	)	)	PUNCT
admet-979	133	18	0.30	0.30	NUM
admet-979	133	19	(	(	PUNCT
admet-979	133	20	0.05	0.05	NUM
admet-979	133	21	)	)	PUNCT
admet-979	133	22	1.79	1.79	NUM
admet-979	133	23	(	(	PUNCT
admet-979	133	24	0.06	0.06	NUM
admet-979	133	25	)	)	PUNCT
admet-979	133	26	0.29	0.29	NUM
admet-979	133	27	(	(	PUNCT
admet-979	133	28	0.05	0.05	NUM
admet-979	133	29	)	)	PUNCT
admet-979	133	30	1.80	1.80	NUM
admet-979	133	31	(	(	PUNCT
admet-979	133	32	0.05	0.05	NUM
admet-979	133	33	)	)	PUNCT
admet-979	133	34	single	single	ADJ
admet-979	133	35	random	random	ADJ
admet-979	133	36	forest	forest	NOUN
admet-979	133	37	regression	regression	NOUN
admet-979	133	38	0.19	0.19	NUM
admet-979	133	39	(	(	PUNCT
admet-979	133	40	0.01	0.01	NUM
admet-979	133	41	)	)	PUNCT
admet-979	133	42	1.93	1.93	NUM
admet-979	133	43	(	(	PUNCT
admet-979	133	44	0.02	0.02	NUM
admet-979	133	45	)	)	PUNCT
admet-979	133	46	0.14	0.14	NUM
admet-979	133	47	(	(	PUNCT
admet-979	133	48	0.06	0.06	NUM
admet-979	133	49	)	)	PUNCT
admet-979	133	50	1.98	1.98	NUM
admet-979	133	51	(	(	PUNCT
admet-979	133	52	0.06	0.06	NUM
admet-979	133	53	)	)	PUNCT
admet-979	133	54	http://dx.doi.org/10.5599/admet.979	http://dx.doi.org/10.5599/admet.979	NOUN
admet-979	133	55	https://pikairos.eu/download/aqueous_solubility_prediction/	https://pikairos.eu/download/aqueous_solubility_prediction/	PROPN
admet-979	133	56	https://pikairos.eu/download/aqueous_solubility_prediction/	https://pikairos.eu/download/aqueous_solubility_prediction/	PROPN
admet-979	133	57	mailto:chm@kode-solutions.net	mailto:chm@kode-solutions.net	PROPN
admet-979	133	58	falcón	falcón	PROPN
admet-979	133	59	-	-	PUNCT
admet-979	133	60	cano	cano	PROPN
admet-979	133	61	et	et	PROPN
admet-979	133	62	al	al	PROPN
admet-979	133	63	.	.	PROPN
admet-979	133	64	admet	admet	PROPN
admet-979	133	65	&	&	CCONJ
admet-979	133	66	dmpk	dmpk	PROPN
admet-979	133	67	9(3	9(3	NUM
admet-979	133	68	)	)	PUNCT
admet-979	133	69	(	(	PUNCT
admet-979	133	70	2021	2021	NUM
admet-979	133	71	)	)	PUNCT
admet-979	133	72	209	209	NUM
admet-979	133	73	-	-	SYM
admet-979	133	74	218	218	NUM
admet-979	133	75	216	216	NUM
admet-979	133	76	conclusions	conclusion	NOUN
admet-979	133	77	the	the	DET
admet-979	133	78	results	result	NOUN
admet-979	133	79	obtained	obtain	VERB
admet-979	133	80	with	with	ADP
admet-979	133	81	the	the	DET
admet-979	133	82	evaluation	evaluation	NOUN
admet-979	133	83	of	of	ADP
admet-979	133	84	the	the	DET
admet-979	133	85	second	second	ADJ
admet-979	133	86	“	"	PUNCT
admet-979	133	87	solubility	solubility	NOUN
admet-979	133	88	challenge	challenge	NOUN
admet-979	133	89	”	"	PUNCT
admet-979	133	90	reinforce	reinforce	VERB
admet-979	133	91	the	the	DET
admet-979	133	92	idea	idea	NOUN
admet-979	133	93	that	that	SCONJ
admet-979	133	94	data	datum	NOUN
admet-979	133	95	quality	quality	NOUN
admet-979	133	96	is	be	AUX
admet-979	133	97	not	not	PART
admet-979	133	98	the	the	DET
admet-979	133	99	major	major	ADJ
admet-979	133	100	limiting	limit	VERB
admet-979	133	101	factor	factor	NOUN
admet-979	133	102	for	for	ADP
admet-979	133	103	obtaining	obtain	VERB
admet-979	133	104	adequate	adequate	ADJ
admet-979	133	105	solubility	solubility	NOUN
admet-979	133	106	predictions	prediction	NOUN
admet-979	133	107	if	if	SCONJ
admet-979	133	108	the	the	DET
admet-979	133	109	implemented	implement	VERB
admet-979	133	110	modelling	modelling	NOUN
admet-979	133	111	methodology	methodology	NOUN
admet-979	133	112	can	can	AUX
admet-979	133	113	cope	cope	VERB
admet-979	133	114	with	with	ADP
admet-979	133	115	data	datum	NOUN
admet-979	133	116	uncertainty	uncertainty	NOUN
admet-979	133	117	.	.	PUNCT
admet-979	134	1	in	in	ADP
admet-979	134	2	our	our	PRON
admet-979	134	3	case	case	NOUN
admet-979	134	4	,	,	PUNCT
admet-979	134	5	the	the	DET
admet-979	134	6	developed	develop	VERB
admet-979	134	7	algorithm	algorithm	NOUN
admet-979	134	8	was	be	AUX
admet-979	134	9	able	able	ADJ
admet-979	134	10	to	to	PART
admet-979	134	11	overcome	overcome	VERB
admet-979	134	12	data	datum	NOUN
admet-979	134	13	variability	variability	NOUN
admet-979	134	14	to	to	PART
admet-979	134	15	obtain	obtain	VERB
admet-979	134	16	acceptable	acceptable	ADJ
admet-979	134	17	aqueous	aqueous	ADJ
admet-979	134	18	solubility	solubility	NOUN
admet-979	134	19	prediction	prediction	NOUN
admet-979	134	20	results	result	NOUN
admet-979	134	21	.	.	PUNCT
admet-979	135	1	the	the	DET
admet-979	135	2	results	result	NOUN
admet-979	135	3	published	publish	VERB
admet-979	135	4	here	here	ADV
admet-979	135	5	are	be	AUX
admet-979	135	6	a	a	DET
admet-979	135	7	blind	blind	ADJ
admet-979	135	8	prediction	prediction	NOUN
admet-979	135	9	,	,	PUNCT
admet-979	135	10	since	since	SCONJ
admet-979	135	11	the	the	DET
admet-979	135	12	experimental	experimental	ADJ
admet-979	135	13	aqueous	aqueous	ADJ
admet-979	135	14	solubility	solubility	NOUN
admet-979	135	15	values	value	NOUN
admet-979	135	16	of	of	ADP
admet-979	135	17	the	the	DET
admet-979	135	18	challenge	challenge	NOUN
admet-979	135	19	test	test	NOUN
admet-979	135	20	set	set	VERB
admet-979	135	21	were	be	AUX
admet-979	135	22	not	not	PART
admet-979	135	23	accessible	accessible	ADJ
admet-979	135	24	at	at	ADP
admet-979	135	25	the	the	DET
admet-979	135	26	time	time	NOUN
admet-979	135	27	of	of	ADP
admet-979	135	28	our	our	PRON
admet-979	135	29	model	model	NOUN
admet-979	135	30	development	development	NOUN
admet-979	135	31	and	and	CCONJ
admet-979	135	32	training	training	NOUN
admet-979	135	33	.	.	PUNCT
admet-979	136	1	although	although	SCONJ
admet-979	136	2	the	the	DET
admet-979	136	3	achieved	achieve	VERB
admet-979	136	4	performance	performance	NOUN
admet-979	136	5	is	be	AUX
admet-979	136	6	comparable	comparable	ADJ
admet-979	136	7	to	to	ADP
admet-979	136	8	those	those	PRON
admet-979	136	9	reported	report	VERB
admet-979	136	10	in	in	ADP
admet-979	136	11	the	the	DET
admet-979	136	12	review	review	NOUN
admet-979	136	13	of	of	ADP
admet-979	136	14	the	the	DET
admet-979	136	15	second	second	ADJ
admet-979	136	16	solubility	solubility	NOUN
admet-979	136	17	challenge	challenge	NOUN
admet-979	136	18	,	,	PUNCT
admet-979	136	19	our	our	PRON
admet-979	136	20	model	model	NOUN
admet-979	136	21	is	be	AUX
admet-979	136	22	only	only	ADV
admet-979	136	23	based	base	VERB
admet-979	136	24	on	on	ADP
admet-979	136	25	public	public	ADJ
admet-979	136	26	data	datum	NOUN
admet-979	136	27	compared	compare	VERB
admet-979	136	28	to	to	ADP
admet-979	136	29	some	some	PRON
admet-979	136	30	of	of	ADP
admet-979	136	31	the	the	DET
admet-979	136	32	best	good	ADJ
admet-979	136	33	models	model	NOUN
admet-979	136	34	of	of	ADP
admet-979	136	35	the	the	DET
admet-979	136	36	second	second	ADJ
admet-979	136	37	solubility	solubility	NOUN
admet-979	136	38	challenge	challenge	NOUN
admet-979	136	39	,	,	PUNCT
admet-979	136	40	which	which	PRON
admet-979	136	41	were	be	AUX
admet-979	136	42	based	base	VERB
admet-979	136	43	on	on	ADP
admet-979	136	44	the	the	DET
admet-979	136	45	huge	huge	ADJ
admet-979	136	46	aqueous	aqueous	ADJ
admet-979	136	47	solubility	solubility	NOUN
admet-979	136	48	databases	database	NOUN
admet-979	136	49	available	available	ADJ
admet-979	136	50	from	from	ADP
admet-979	136	51	pharmaceutical	pharmaceutical	ADJ
admet-979	136	52	companies	company	NOUN
admet-979	136	53	.	.	PUNCT
admet-979	137	1	furthermore	furthermore	ADV
admet-979	137	2	,	,	PUNCT
admet-979	137	3	the	the	DET
admet-979	137	4	algorithm	algorithm	NOUN
admet-979	137	5	of	of	ADP
admet-979	137	6	our	our	PRON
admet-979	137	7	model	model	NOUN
admet-979	137	8	is	be	AUX
admet-979	137	9	global	global	ADJ
admet-979	137	10	,	,	PUNCT
admet-979	137	11	as	as	SCONJ
admet-979	137	12	demonstrated	demonstrate	VERB
admet-979	137	13	by	by	ADP
admet-979	137	14	the	the	DET
admet-979	137	15	use	use	NOUN
admet-979	137	16	of	of	ADP
admet-979	137	17	generic	generic	ADJ
admet-979	137	18	data	datum	NOUN
admet-979	137	19	without	without	ADP
admet-979	137	20	the	the	DET
admet-979	137	21	bias	bias	NOUN
admet-979	137	22	of	of	ADP
admet-979	137	23	"	"	PUNCT
admet-979	137	24	training	train	VERB
admet-979	137	25	close	close	ADV
admet-979	137	26	to	to	ADP
admet-979	137	27	the	the	DET
admet-979	137	28	test	test	NOUN
admet-979	137	29	data	datum	NOUN
admet-979	137	30	"	"	PUNCT
admet-979	137	31	.	.	PUNCT
admet-979	138	1	the	the	DET
admet-979	138	2	automation	automation	NOUN
admet-979	138	3	of	of	ADP
admet-979	138	4	the	the	DET
admet-979	138	5	proposed	propose	VERB
admet-979	138	6	methodology	methodology	NOUN
admet-979	138	7	and	and	CCONJ
admet-979	138	8	its	its	PRON
admet-979	138	9	possible	possible	ADJ
admet-979	138	10	application	application	NOUN
admet-979	138	11	on	on	ADP
admet-979	138	12	larger	large	ADJ
admet-979	138	13	databases	database	NOUN
admet-979	138	14	,	,	PUNCT
admet-979	138	15	collected	collect	VERB
admet-979	138	16	under	under	ADP
admet-979	138	17	more	more	ADJ
admet-979	138	18	homogeneous	homogeneous	ADJ
admet-979	138	19	conditions	condition	NOUN
admet-979	138	20	,	,	PUNCT
admet-979	138	21	could	could	AUX
admet-979	138	22	be	be	AUX
admet-979	138	23	a	a	DET
admet-979	138	24	step	step	NOUN
admet-979	138	25	forward	forward	ADV
admet-979	138	26	to	to	PART
admet-979	138	27	improve	improve	VERB
admet-979	138	28	solubility	solubility	NOUN
admet-979	138	29	prediction	prediction	NOUN
admet-979	138	30	during	during	ADP
admet-979	138	31	drug	drug	NOUN
admet-979	138	32	discovery	discovery	NOUN
admet-979	138	33	and	and	CCONJ
admet-979	138	34	development	development	NOUN
admet-979	138	35	stages	stage	NOUN
admet-979	138	36	.	.	PUNCT
admet-979	139	1	in	in	ADP
admet-979	139	2	attention	attention	NOUN
admet-979	139	3	to	to	ADP
admet-979	139	4	the	the	DET
admet-979	139	5	importance	importance	NOUN
admet-979	139	6	of	of	ADP
admet-979	139	7	sharing	share	VERB
admet-979	139	8	data	datum	NOUN
admet-979	139	9	and	and	CCONJ
admet-979	139	10	methods	method	NOUN
admet-979	139	11	to	to	PART
admet-979	139	12	ensure	ensure	VERB
admet-979	139	13	reproducibility	reproducibility	NOUN
admet-979	139	14	and	and	CCONJ
admet-979	139	15	applicability	applicability	NOUN
admet-979	139	16	of	of	ADP
admet-979	139	17	qspr	qspr	NOUN
admet-979	139	18	models	model	NOUN
admet-979	139	19	,	,	PUNCT
admet-979	139	20	we	we	PRON
admet-979	139	21	made	make	VERB
admet-979	139	22	the	the	DET
admet-979	139	23	data	datum	NOUN
admet-979	139	24	publicly	publicly	ADV
admet-979	139	25	available	available	ADJ
admet-979	139	26	along	along	ADP
admet-979	139	27	with	with	ADP
admet-979	139	28	our	our	PRON
admet-979	139	29	predictive	predictive	ADJ
admet-979	139	30	model	model	NOUN
admet-979	139	31	based	base	VERB
admet-979	139	32	on	on	ADP
admet-979	139	33	the	the	DET
admet-979	139	34	knime	knime	ADJ
admet-979	139	35	analytical	analytical	ADJ
admet-979	139	36	platform	platform	NOUN
admet-979	139	37	as	as	ADP
admet-979	139	38	a	a	DET
admet-979	139	39	new	new	ADJ
admet-979	139	40	free	free	ADJ
admet-979	139	41	tool	tool	NOUN
admet-979	139	42	for	for	ADP
admet-979	139	43	the	the	DET
admet-979	139	44	assessment	assessment	NOUN
admet-979	139	45	of	of	ADP
admet-979	139	46	aqueous	aqueous	ADJ
admet-979	139	47	solubility	solubility	NOUN
admet-979	139	48	of	of	ADP
admet-979	139	49	drug	drug	NOUN
admet-979	139	50	candidates	candidate	NOUN
admet-979	139	51	.	.	PUNCT
admet-979	140	1	abbreviations	abbreviation	NOUN
admet-979	140	2	adme	adme	NOUN
admet-979	140	3	:	:	PUNCT
admet-979	140	4	absorption	absorption	NOUN
admet-979	140	5	-	-	PUNCT
admet-979	140	6	distribution	distribution	NOUN
admet-979	140	7	-	-	PUNCT
admet-979	140	8	metabolism	metabolism	NOUN
admet-979	140	9	-	-	PUNCT
admet-979	140	10	excretion	excretion	NOUN
admet-979	140	11	qspr	qspr	NOUN
admet-979	140	12	:	:	PUNCT
admet-979	140	13	quantitative	quantitative	ADJ
admet-979	140	14	structure	structure	NOUN
admet-979	140	15	-	-	PUNCT
admet-979	140	16	property	property	NOUN
admet-979	140	17	relationship	relationship	NOUN
admet-979	140	18	knime	knime	NOUN
admet-979	140	19	:	:	PUNCT
admet-979	140	20	konstanz	konstanz	PROPN
admet-979	140	21	information	information	PROPN
admet-979	140	22	miner	miner	PROPN
admet-979	140	23	rf	rf	NOUN
admet-979	140	24	:	:	PUNCT
admet-979	140	25	random	random	ADJ
admet-979	140	26	forest	forest	NOUN
admet-979	140	27	rrf	rrf	NOUN
admet-979	140	28	:	:	PUNCT
admet-979	140	29	regression	regression	VERB
admet-979	140	30	random	random	ADJ
admet-979	140	31	forest	forest	NOUN
admet-979	140	32	std	std	NOUN
admet-979	140	33	:	:	PUNCT
admet-979	140	34	standard	standard	ADJ
admet-979	140	35	deviation	deviation	NOUN
admet-979	140	36	yiobs	yiob	NOUN
admet-979	140	37	:	:	PUNCT
admet-979	140	38	experimental	experimental	ADJ
admet-979	140	39	intrinsic	intrinsic	ADJ
admet-979	140	40	solubility	solubility	NOUN
admet-979	140	41	value	value	NOUN
admet-979	140	42	yicalc	yicalc	PROPN
admet-979	140	43	:	:	PUNCT
admet-979	140	44	predicted	predict	VERB
admet-979	140	45	aqueous	aqueous	ADJ
admet-979	140	46	solubility	solubility	NOUN
admet-979	140	47	value	value	NOUN
admet-979	140	48	(	(	PUNCT
admet-979	140	49	model	model	NOUN
admet-979	140	50	)	)	PUNCT
admet-979	140	51	r2	r2	PROPN
admet-979	140	52	(	(	PUNCT
admet-979	140	53	val	val	NOUN
admet-979	140	54	):	):	PUNCT
admet-979	140	55	the	the	DET
admet-979	140	56	square	square	NOUN
admet-979	140	57	of	of	ADP
admet-979	140	58	the	the	DET
admet-979	140	59	correlation	correlation	NOUN
admet-979	140	60	coefficient	coefficient	NOUN
admet-979	140	61	of	of	ADP
admet-979	140	62	regression	regression	NOUN
admet-979	140	63	(	(	PUNCT
admet-979	140	64	validation	validation	NOUN
admet-979	140	65	)	)	PUNCT
admet-979	140	66	.	.	PUNCT
admet-979	141	1	r2	r2	PROPN
admet-979	141	2	(	(	PUNCT
admet-979	141	3	val	val	NOUN
admet-979	141	4	)	)	PUNCT
admet-979	142	1	=	=	SYM
admet-979	142	2	r2	r2	NOUN
admet-979	142	3	=	=	SYM
admet-979	142	4	1	1	NUM
admet-979	142	5	σi	σi	NOUN
admet-979	142	6	(	(	PUNCT
admet-979	142	7	yiobs	yiobs	PROPN
admet-979	142	8	yicalc)2	yicalc)2	PROPN
admet-979	142	9	/	/	SYM
admet-979	142	10	σi	σi	X
admet-979	142	11	(	(	PUNCT
admet-979	142	12	yiobs	yiobs	PROPN
admet-979	142	13	<	<	X
admet-979	142	14	yobs>)2	yobs>)2	NOUN
admet-979	142	15	,	,	PUNCT
admet-979	142	16	where	where	SCONJ
admet-979	142	17	yiobs	yiobs	PROPN
admet-979	142	18	is	be	AUX
admet-979	142	19	the	the	DET
admet-979	142	20	experimental	experimental	ADJ
admet-979	142	21	log	log	NOUN
admet-979	142	22	s0	s0	NOUN
admet-979	142	23	and	and	CCONJ
admet-979	142	24	<	<	X
admet-979	142	25	yobs	yob	NOUN
admet-979	142	26	>	>	X
admet-979	142	27	is	be	AUX
admet-979	142	28	the	the	DET
admet-979	142	29	mean	mean	ADJ
admet-979	142	30	value	value	NOUN
admet-979	142	31	of	of	ADP
admet-979	142	32	the	the	DET
admet-979	142	33	experimental	experimental	ADJ
admet-979	142	34	log	log	NOUN
admet-979	142	35	s0	s0	PROPN
admet-979	142	36	values	value	NOUN
admet-979	142	37	.	.	PUNCT
admet-979	143	1	r2	r2	PROPN
admet-979	143	2	(	(	PUNCT
admet-979	143	3	pearson	pearson	PROPN
admet-979	143	4	):	):	PUNCT
admet-979	143	5	the	the	DET
admet-979	143	6	square	square	NOUN
admet-979	143	7	of	of	ADP
admet-979	143	8	the	the	DET
admet-979	143	9	correlation	correlation	NOUN
admet-979	143	10	coefficient	coefficient	NOUN
admet-979	143	11	of	of	ADP
admet-979	143	12	regression	regression	NOUN
admet-979	143	13	(	(	PUNCT
admet-979	143	14	pearson	pearson	PROPN
admet-979	143	15	)	)	PUNCT
admet-979	143	16	.	.	PUNCT
admet-979	144	1	r2	r2	PROPN
admet-979	144	2	(	(	PUNCT
admet-979	144	3	pearson	pearson	PROPN
admet-979	144	4	)	)	PUNCT
admet-979	144	5	=	=	SYM
admet-979	144	6	r2	r2	NOUN
admet-979	144	7	=	=	SYM
admet-979	144	8	1	1	NUM
admet-979	144	9	σi	σi	NOUN
admet-979	144	10	(	(	PUNCT
admet-979	144	11	yi	yi	PROPN
admet-979	144	12	obs	ob	VERB
admet-979	144	13	a	a	DET
admet-979	144	14	byi	byi	PROPN
admet-979	144	15	calc)2	calc)2	NOUN
admet-979	144	16	/	/	SYM
admet-979	144	17	σi	σi	PROPN
admet-979	144	18	(	(	PUNCT
admet-979	144	19	yi	yi	PROPN
admet-979	144	20	obs	obs	PROPN
admet-979	144	21	<	<	X
admet-979	144	22	yobs>)2	yobs>)2	PROPN
admet-979	144	23	,	,	PUNCT
admet-979	144	24	where	where	SCONJ
admet-979	144	25	yi	yi	PROPN
admet-979	144	26	obs	obs	PROPN
admet-979	144	27	is	be	AUX
admet-979	144	28	the	the	DET
admet-979	144	29	experimental	experimental	ADJ
admet-979	144	30	log	log	NOUN
admet-979	144	31	s0	s0	PROPN
admet-979	144	32	,	,	PUNCT
admet-979	144	33	<	<	X
admet-979	144	34	yobs	yob	NOUN
admet-979	144	35	>	>	X
admet-979	144	36	is	be	AUX
admet-979	144	37	the	the	DET
admet-979	144	38	mean	mean	ADJ
admet-979	144	39	value	value	NOUN
admet-979	144	40	of	of	ADP
admet-979	144	41	the	the	DET
admet-979	144	42	experimental	experimental	ADJ
admet-979	144	43	log	log	NOUN
admet-979	144	44	s0	s0	PROPN
admet-979	144	45	values	value	NOUN
admet-979	144	46	,	,	PUNCT
admet-979	144	47	a	a	PRON
admet-979	144	48	is	be	AUX
admet-979	144	49	the	the	DET
admet-979	144	50	intercept	intercept	NOUN
admet-979	144	51	and	and	CCONJ
admet-979	144	52	b	b	NOUN
admet-979	144	53	the	the	DET
admet-979	144	54	slope	slope	NOUN
admet-979	144	55	.	.	PUNCT
admet-979	145	1	rmse	rmse	PROPN
admet-979	145	2	:	:	PUNCT
admet-979	146	1	the	the	DET
admet-979	146	2	root	root	NOUN
admet-979	146	3	mean	mean	VERB
admet-979	146	4	squared	square	VERB
admet-979	146	5	error	error	NOUN
admet-979	146	6	.	.	PUNCT
admet-979	147	1	rmse	rmse	NOUN
admet-979	148	1	=	=	SYM
admet-979	148	2	1	1	NUM
admet-979	148	3	/	/	SYM
admet-979	148	4	n	n	PRON
admet-979	148	5	σi	σi	X
admet-979	148	6	(	(	PUNCT
admet-979	148	7	yiobs	yiobs	PROPN
admet-979	148	8	–	–	PUNCT
admet-979	148	9	yicalc	yicalc	PROPN
admet-979	148	10	)	)	PUNCT
admet-979	148	11	2]1/2	2]1/2	NUM
admet-979	148	12	,	,	PUNCT
admet-979	148	13	where	where	SCONJ
admet-979	148	14	yobs/	yobs/	NUM
admet-979	148	15	ycalc	ycalc	NOUN
admet-979	148	16	=	=	SYM
admet-979	148	17	observed	observe	VERB
admet-979	148	18	/	/	SYM
admet-979	148	19	calculated	calculate	VERB
admet-979	148	20	value	value	NOUN
admet-979	148	21	of	of	ADP
admet-979	148	22	logs0	logs0	PROPN
admet-979	148	23	,	,	PUNCT
admet-979	148	24	n	n	NOUN
admet-979	148	25	=	=	NOUN
admet-979	148	26	number	number	NOUN
admet-979	148	27	of	of	ADP
admet-979	148	28	samples	sample	NOUN
admet-979	148	29	.	.	PUNCT
admet-979	149	1	mae	mae	PROPN
admet-979	149	2	:	:	PUNCT
admet-979	149	3	mean	mean	VERB
admet-979	149	4	absolute	absolute	ADJ
admet-979	149	5	error	error	NOUN
admet-979	149	6	.	.	PUNCT
admet-979	150	1	mae	mae	PROPN
admet-979	150	2	=	=	SYM
admet-979	150	3	1	1	NUM
admet-979	150	4	/	/	SYM
admet-979	150	5	n	n	NOUN
admet-979	150	6	σi	σi	X
admet-979	150	7	|yi	|yi	PROPN
admet-979	150	8	obs	obs	PROPN
admet-979	150	9	–	–	PUNCT
admet-979	150	10	yi	yi	NOUN
admet-979	150	11	calc|	calc|	NOUN
admet-979	150	12	,	,	PUNCT
admet-979	150	13	where	where	SCONJ
admet-979	150	14	yobs/	yobs/	NUM
admet-979	150	15	ycalc	ycalc	NOUN
admet-979	150	16	=	=	SYM
admet-979	150	17	observed	observe	VERB
admet-979	150	18	/	/	SYM
admet-979	150	19	calculated	calculate	VERB
admet-979	150	20	value	value	NOUN
admet-979	150	21	of	of	ADP
admet-979	150	22	log	log	NOUN
admet-979	150	23	s0	s0	PROPN
admet-979	150	24	,	,	PUNCT
admet-979	150	25	n	n	NOUN
admet-979	150	26	=	=	NOUN
admet-979	150	27	number	number	NOUN
admet-979	150	28	of	of	ADP
admet-979	150	29	samples	sample	NOUN
admet-979	150	30	.	.	PUNCT
admet-979	151	1	bias	bias	NOUN
admet-979	151	2	=	=	SYM
admet-979	151	3	1	1	NUM
admet-979	151	4	/	/	SYM
admet-979	151	5	n	n	PRON
admet-979	151	6	σi	σi	X
admet-979	151	7	(	(	PUNCT
admet-979	151	8	yiobs	yiobs	PROPN
admet-979	151	9	–	–	PUNCT
admet-979	151	10	yicalc	yicalc	PROPN
admet-979	151	11	)	)	PUNCT
admet-979	151	12	,	,	PUNCT
admet-979	151	13	where	where	SCONJ
admet-979	151	14	yobs/	yobs/	NUM
admet-979	151	15	ycalc	ycalc	NOUN
admet-979	151	16	=	=	SYM
admet-979	151	17	observed	observe	VERB
admet-979	151	18	/	/	SYM
admet-979	151	19	calculated	calculate	VERB
admet-979	151	20	value	value	NOUN
admet-979	151	21	of	of	ADP
admet-979	151	22	log	log	NOUN
admet-979	151	23	s0	s0	PROPN
admet-979	151	24	,	,	PUNCT
admet-979	151	25	n	n	NOUN
admet-979	151	26	=	=	NOUN
admet-979	151	27	number	number	NOUN
admet-979	151	28	of	of	ADP
admet-979	151	29	samples	sample	NOUN
admet-979	151	30	.	.	PUNCT
admet-979	152	1	ts	ts	ADP
admet-979	152	2	:	:	PUNCT
admet-979	152	3	test	test	NOUN
admet-979	152	4	set	set	VERB
admet-979	152	5	pvs	pvs	PROPN
admet-979	152	6	:	:	PUNCT
admet-979	152	7	prediction	prediction	NOUN
admet-979	152	8	solubility	solubility	NOUN
admet-979	152	9	variance	variance	NOUN
admet-979	152	10	ci	ci	NOUN
admet-979	152	11	:	:	PUNCT
admet-979	152	12	confidence	confidence	NOUN
admet-979	152	13	interval	interval	NOUN
admet-979	152	14	fair	fair	ADJ
admet-979	152	15	:	:	PUNCT
admet-979	152	16	findable	findable	ADJ
admet-979	152	17	,	,	PUNCT
admet-979	152	18	accessible	accessible	ADJ
admet-979	152	19	,	,	PUNCT
admet-979	152	20	interoperable	interoperable	ADJ
admet-979	152	21	and	and	CCONJ
admet-979	152	22	reusable	reusable	ADJ
admet-979	152	23	admet	admet	NOUN
admet-979	152	24	&	&	CCONJ
admet-979	152	25	dmpk	dmpk	PROPN
admet-979	152	26	9(3	9(3	NUM
admet-979	152	27	)	)	PUNCT
admet-979	152	28	(	(	PUNCT
admet-979	152	29	2021	2021	NUM
admet-979	152	30	)	)	PUNCT
admet-979	152	31	209	209	NUM
admet-979	152	32	-	-	SYM
admet-979	152	33	218	218	NUM
admet-979	152	34	a	a	DET
admet-979	152	35	knime	knime	ADJ
admet-979	152	36	retrospective	retrospective	ADJ
admet-979	152	37	contribution	contribution	NOUN
admet-979	152	38	to	to	ADP
admet-979	152	39	solubility	solubility	NOUN
admet-979	152	40	doi	doi	NOUN
admet-979	152	41	:	:	PUNCT
admet-979	152	42	http://dx.doi.org/10.5599/admet.979	http://dx.doi.org/10.5599/admet.979	NOUN
admet-979	152	43	217	217	NUM
admet-979	152	44	acknowledgements	acknowledgement	NOUN
admet-979	152	45	:	:	PUNCT
admet-979	152	46	all	all	DET
admet-979	152	47	the	the	DET
admet-979	152	48	authors	author	NOUN
admet-979	152	49	acknowledge	acknowledge	VERB
admet-979	152	50	knime	knime	ADJ
admet-979	152	51	and	and	CCONJ
admet-979	152	52	its	its	PRON
admet-979	152	53	many	many	ADJ
admet-979	152	54	contributors	contributor	NOUN
admet-979	152	55	for	for	ADP
admet-979	152	56	making	make	VERB
admet-979	152	57	the	the	DET
admet-979	152	58	knime	knime	ADJ
admet-979	152	59	data	data	NOUN
admet-979	152	60	-	-	PUNCT
admet-979	152	61	mining	mining	NOUN
admet-979	152	62	environment	environment	NOUN
admet-979	152	63	available	available	ADJ
admet-979	152	64	free	free	ADJ
admet-979	152	65	of	of	ADP
admet-979	152	66	charge	charge	NOUN
admet-979	152	67	,	,	PUNCT
admet-979	152	68	as	as	ADV
admet-979	152	69	well	well	ADV
admet-979	152	70	as	as	ADP
admet-979	152	71	alvascience	alvascience	NOUN
admet-979	152	72	for	for	ADP
admet-979	152	73	the	the	DET
admet-979	152	74	academic	academic	ADJ
admet-979	152	75	licence	licence	NOUN
admet-979	152	76	of	of	ADP
admet-979	152	77	alvadesc	alvadesc	PROPN
admet-979	152	78	.	.	PUNCT
admet-979	153	1	conflict	conflict	NOUN
admet-979	153	2	of	of	ADP
admet-979	153	3	interest	interest	NOUN
admet-979	153	4	:	:	PUNCT
admet-979	153	5	the	the	DET
admet-979	153	6	authors	author	NOUN
admet-979	153	7	declare	declare	VERB
admet-979	153	8	no	no	DET
admet-979	153	9	conflict	conflict	NOUN
admet-979	153	10	of	of	ADP
admet-979	153	11	interest	interest	NOUN
admet-979	153	12	.	.	PUNCT
admet-979	154	1	references	reference	NOUN
admet-979	154	2	[	[	X
admet-979	154	3	1	1	NUM
admet-979	154	4	]	]	PUNCT
admet-979	154	5	a.	a.	NOUN
admet-979	154	6	llinàs	llinàs	PROPN
admet-979	154	7	,	,	PUNCT
admet-979	154	8	r.	r.	PROPN
admet-979	154	9	c.	c.	PROPN
admet-979	154	10	glen	glen	PROPN
admet-979	154	11	,	,	PUNCT
admet-979	154	12	j.	j.	PROPN
admet-979	154	13	m.	m.	PROPN
admet-979	154	14	goodman	goodman	PROPN
admet-979	154	15	.	.	PUNCT
admet-979	155	1	solubility	solubility	NOUN
admet-979	155	2	challenge	challenge	NOUN
admet-979	155	3	 	 	SPACE
admet-979	155	4	:	:	PUNCT
admet-979	155	5	can	can	AUX
admet-979	155	6	you	you	PRON
admet-979	155	7	predict	predict	VERB
admet-979	155	8	solubilities	solubility	NOUN
admet-979	155	9	of	of	ADP
admet-979	155	10	32	32	NUM
admet-979	155	11	molecules	molecule	NOUN
admet-979	155	12	using	use	VERB
admet-979	155	13	a	a	DET
admet-979	155	14	database	database	NOUN
admet-979	155	15	of	of	ADP
admet-979	155	16	100	100	NUM
admet-979	155	17	reliable	reliable	ADJ
admet-979	155	18	measurements	measurement	NOUN
admet-979	155	19	?	?	PUNCT
admet-979	155	20	.	.	PUNCT
admet-979	156	1	j.	j.	PROPN
admet-979	156	2	chem	chem	PROPN
admet-979	156	3	.	.	PUNCT
admet-979	157	1	inf	inf	PROPN
admet-979	157	2	.	.	PROPN
admet-979	157	3	model	model	PROPN
admet-979	157	4	.	.	PUNCT
admet-979	158	1	48	48	NUM
admet-979	158	2	(	(	PUNCT
admet-979	158	3	2008	2008	NUM
admet-979	158	4	)	)	PUNCT
admet-979	158	5	1289–1303	1289–1303	NUM
admet-979	158	6	.	.	PUNCT
admet-979	159	1	https://doi.org/10.1021/ci800058v	https://doi.org/10.1021/ci800058v	PROPN
admet-979	159	2	.	.	PUNCT
admet-979	160	1	[	[	X
admet-979	160	2	2	2	NUM
admet-979	160	3	]	]	PUNCT
admet-979	160	4	a.	a.	NOUN
admet-979	160	5	llinas	llinas	PROPN
admet-979	160	6	,	,	PUNCT
admet-979	160	7	a.	a.	NOUN
admet-979	160	8	avdeef	avdeef	PROPN
admet-979	160	9	.	.	PUNCT
admet-979	161	1	solubility	solubility	NOUN
admet-979	161	2	challenge	challenge	NOUN
admet-979	161	3	revisited	revisit	VERB
admet-979	161	4	after	after	ADP
admet-979	161	5	ten	ten	NUM
admet-979	161	6	years	year	NOUN
admet-979	161	7	,	,	PUNCT
admet-979	161	8	with	with	ADP
admet-979	161	9	multilab	multilab	ADJ
admet-979	161	10	shake	shake	NOUN
admet-979	161	11	-	-	PUNCT
admet-979	161	12	flask	flask	NOUN
admet-979	161	13	data	datum	NOUN
admet-979	161	14	,	,	PUNCT
admet-979	161	15	using	use	VERB
admet-979	161	16	tight	tight	ADJ
admet-979	161	17	(	(	PUNCT
admet-979	161	18	sd	sd	ADP
admet-979	161	19	∼	∼	NOUN
admet-979	161	20	0.17	0.17	NUM
admet-979	161	21	log	log	NOUN
admet-979	161	22	)	)	PUNCT
admet-979	161	23	and	and	CCONJ
admet-979	161	24	loose	loose	ADJ
admet-979	161	25	(	(	PUNCT
admet-979	161	26	sd	sd	ADP
admet-979	161	27	∼	∼	NOUN
admet-979	161	28	0.62	0.62	NUM
admet-979	161	29	log	log	NOUN
admet-979	161	30	)	)	PUNCT
admet-979	161	31	test	test	NOUN
admet-979	161	32	sets	set	NOUN
admet-979	161	33	.	.	PUNCT
admet-979	162	1	j.	j.	PROPN
admet-979	162	2	chem	chem	PROPN
admet-979	162	3	.	.	PUNCT
admet-979	163	1	inf	inf	PROPN
admet-979	163	2	.	.	PROPN
admet-979	163	3	model	model	PROPN
admet-979	163	4	.	.	PUNCT
admet-979	164	1	59	59	NUM
admet-979	164	2	(	(	PUNCT
admet-979	164	3	2019	2019	NUM
admet-979	164	4	)	)	PUNCT
admet-979	164	5	3036	3036	NUM
admet-979	164	6	–	–	PUNCT
admet-979	164	7	3040	3040	NUM
admet-979	164	8	.	.	PUNCT
admet-979	165	1	https://doi.org/10.1021/acs.jcim.9b00345	https://doi.org/10.1021/acs.jcim.9b00345	X
admet-979	165	2	.	.	PUNCT
admet-979	166	1	[	[	X
admet-979	166	2	3	3	NUM
admet-979	166	3	]	]	PUNCT
admet-979	166	4	a.	a.	NOUN
admet-979	166	5	llinas	llinas	PROPN
admet-979	166	6	,	,	PUNCT
admet-979	166	7	i.	i.	NOUN
admet-979	166	8	oprisiu	oprisiu	PROPN
admet-979	166	9	,	,	PUNCT
admet-979	166	10	a.	a.	NOUN
admet-979	166	11	avdeef	avdeef	PROPN
admet-979	166	12	.	.	PUNCT
admet-979	167	1	findings	finding	NOUN
admet-979	167	2	of	of	ADP
admet-979	167	3	the	the	DET
admet-979	167	4	second	second	ADJ
admet-979	167	5	challenge	challenge	NOUN
admet-979	167	6	to	to	PART
admet-979	167	7	predict	predict	VERB
admet-979	167	8	aqueous	aqueous	ADJ
admet-979	167	9	solubility	solubility	NOUN
admet-979	167	10	.	.	PUNCT
admet-979	168	1	j.	j.	PROPN
admet-979	168	2	chem	chem	PROPN
admet-979	168	3	.	.	PUNCT
admet-979	169	1	inf	inf	PROPN
admet-979	169	2	.	.	PROPN
admet-979	169	3	model	model	PROPN
admet-979	169	4	.	.	PUNCT
admet-979	170	1	60	60	NUM
admet-979	170	2	,	,	PUNCT
admet-979	170	3	(	(	PUNCT
admet-979	170	4	2020	2020	NUM
admet-979	170	5	)	)	PUNCT
admet-979	170	6	4791–4803	4791–4803	NOUN
admet-979	170	7	.	.	PUNCT
admet-979	171	1	https://doi.org/10.1021/acs.jcim.0c00701	https://doi.org/10.1021/acs.jcim.0c00701	PRON
admet-979	171	2	.	.	PUNCT
admet-979	172	1	[	[	X
admet-979	172	2	4	4	X
admet-979	172	3	]	]	X
admet-979	172	4	g.	g.	PROPN
admet-979	172	5	falcón	falcón	PROPN
admet-979	172	6	-	-	PUNCT
admet-979	172	7	cano	cano	PROPN
admet-979	172	8	,	,	PUNCT
admet-979	172	9	c.	c.	PROPN
admet-979	172	10	molina	molina	PROPN
admet-979	172	11	,	,	PUNCT
admet-979	172	12	m.	m.	NOUN
admet-979	172	13	á	á	PROPN
admet-979	172	14	.	.	PUNCT
admet-979	172	15	cabrera	cabrera	NOUN
admet-979	172	16	-	-	PUNCT
admet-979	172	17	pérez	pérez	NOUN
admet-979	172	18	.	.	PUNCT
admet-979	173	1	adme	adme	NOUN
admet-979	173	2	prediction	prediction	NOUN
admet-979	173	3	with	with	ADP
admet-979	173	4	knime	knime	NOUN
admet-979	173	5	:	:	PUNCT
admet-979	173	6	in	in	ADP
admet-979	173	7	silico	silico	NOUN
admet-979	173	8	aqueous	aqueous	ADJ
admet-979	173	9	solubility	solubility	NOUN
admet-979	173	10	consensus	consensus	NOUN
admet-979	173	11	model	model	NOUN
admet-979	173	12	based	base	VERB
admet-979	173	13	on	on	ADP
admet-979	173	14	supervised	supervised	ADJ
admet-979	173	15	recursive	recursive	ADJ
admet-979	173	16	random	random	ADJ
admet-979	173	17	forest	forest	NOUN
admet-979	173	18	approaches	approach	NOUN
admet-979	173	19	.	.	PUNCT
admet-979	174	1	admet	admet	PROPN
admet-979	174	2	dmpk	dmpk	PROPN
admet-979	174	3	8	8	NUM
admet-979	174	4	(	(	PUNCT
admet-979	174	5	2020	2020	NUM
admet-979	174	6	)	)	PUNCT
admet-979	174	7	1–23	1–23	PROPN
admet-979	174	8	.	.	PUNCT
admet-979	175	1	https://doi.org/10.5599/admet.852	https://doi.org/10.5599/admet.852	X
admet-979	175	2	.	.	PUNCT
admet-979	176	1	[	[	X
admet-979	176	2	5	5	NUM
admet-979	176	3	]	]	SYM
admet-979	176	4	p.m.	p.m.	NOUN
admet-979	177	1	mazanetz	mazanetz	NOUN
admet-979	177	2	,	,	PUNCT
admet-979	177	3	j.r	j.r	PROPN
admet-979	177	4	.	.	PROPN
admet-979	177	5	marmon	marmon	PROPN
admet-979	177	6	,	,	PUNCT
admet-979	178	1	b.t.c	b.t.c	PROPN
admet-979	178	2	.	.	PUNCT
admet-979	178	3	reisser	reisser	PROPN
admet-979	178	4	,	,	PUNCT
admet-979	178	5	i.	i.	PROPN
admet-979	178	6	morao	morao	PROPN
admet-979	178	7	.	.	PUNCT
admet-979	179	1	drug	drug	NOUN
admet-979	179	2	discovery	discovery	NOUN
admet-979	179	3	applications	application	NOUN
admet-979	179	4	for	for	ADP
admet-979	179	5	knime	knime	NOUN
admet-979	179	6	:	:	PUNCT
admet-979	179	7	an	an	DET
admet-979	179	8	open	open	ADJ
admet-979	179	9	source	source	NOUN
admet-979	179	10	data	data	NOUN
admet-979	179	11	mining	mining	NOUN
admet-979	179	12	platform	platform	NOUN
admet-979	179	13	.	.	PUNCT
admet-979	180	1	curr	curr	PROPN
admet-979	180	2	.	.	PUNCT
admet-979	180	3	top	top	PROPN
admet-979	180	4	.	.	PUNCT
admet-979	181	1	med	med	PROPN
admet-979	181	2	.	.	PROPN
admet-979	181	3	chem	chem	PROPN
admet-979	181	4	.	.	PUNCT
admet-979	182	1	12	12	NUM
admet-979	182	2	(	(	PUNCT
admet-979	182	3	2012	2012	NUM
admet-979	182	4	)	)	PUNCT
admet-979	182	5	1965–1979	1965–1979	NUM
admet-979	182	6	.	.	PUNCT
admet-979	183	1	https:/doi.org/10.2174/156802612804910331	https:/doi.org/10.2174/156802612804910331	ADJ
admet-979	183	2	.	.	PUNCT
admet-979	184	1	[	[	X
admet-979	184	2	6	6	NUM
admet-979	184	3	]	]	PUNCT
admet-979	184	4	m.-a	m.-a	NOUN
admet-979	184	5	.	.	PUNCT
admet-979	185	1	trapotsi	trapotsi	PROPN
admet-979	185	2	.	.	PUNCT
admet-979	186	1	development	development	NOUN
admet-979	186	2	and	and	CCONJ
admet-979	186	3	evaluation	evaluation	NOUN
admet-979	186	4	of	of	ADP
admet-979	186	5	adme	adme	NOUN
admet-979	186	6	models	model	NOUN
admet-979	186	7	using	use	VERB
admet-979	186	8	proprietary	proprietary	ADJ
admet-979	186	9	and	and	CCONJ
admet-979	186	10	opensource	opensource	NOUN
admet-979	186	11	data	datum	NOUN
admet-979	186	12	.	.	PUNCT
admet-979	187	1	university	university	NOUN
admet-979	187	2	of	of	ADP
admet-979	187	3	hertfordshire	hertfordshire	PROPN
admet-979	187	4	,	,	PUNCT
admet-979	187	5	2017	2017	NUM
admet-979	187	6	.	.	PUNCT
admet-979	188	1	https://doi.org/10.18745/th.19719	https://doi.org/10.18745/th.19719	X
admet-979	188	2	.	.	PUNCT
admet-979	189	1	[	[	X
admet-979	189	2	7	7	X
admet-979	189	3	]	]	X
admet-979	189	4	“	"	PUNCT
admet-979	189	5	knime	knime	ADJ
admet-979	189	6	analytics	analytic	NOUN
admet-979	189	7	platform	platform	NOUN
admet-979	189	8	4.0.2	4.0.2	NOUN
admet-979	189	9	.	.	PUNCT
admet-979	189	10	”	"	PUNCT
admet-979	190	1	[	[	X
admet-979	190	2	online	online	X
admet-979	190	3	]	]	X
admet-979	190	4	.	.	PUNCT
admet-979	191	1	available	available	ADJ
admet-979	191	2	:	:	PUNCT
admet-979	192	1	https://www.knime.com/download-previousversions	https://www.knime.com/download-previousversion	NOUN
admet-979	192	2	.	.	PUNCT
admet-979	193	1	[	[	X
admet-979	193	2	accessed	access	VERB
admet-979	193	3	:	:	PUNCT
admet-979	193	4	17	17	NUM
admet-979	193	5	-	-	PUNCT
admet-979	193	6	mar-2021	mar-2021	NOUN
admet-979	193	7	]	]	X
admet-979	193	8	.	.	PUNCT
admet-979	194	1	[	[	X
admet-979	194	2	8	8	NUM
admet-979	194	3	]	]	PUNCT
admet-979	194	4	a.	a.	NOUN
admet-979	194	5	mauri	mauri	NOUN
admet-979	194	6	,	,	PUNCT
admet-979	194	7	“	"	PUNCT
admet-979	194	8	alvadesc	alvadesc	ADV
admet-979	194	9	:	:	PUNCT
admet-979	194	10	a	a	DET
admet-979	194	11	tool	tool	NOUN
admet-979	194	12	to	to	PART
admet-979	194	13	calculate	calculate	VERB
admet-979	194	14	and	and	CCONJ
admet-979	194	15	analyze	analyze	VERB
admet-979	194	16	molecular	molecular	ADJ
admet-979	194	17	descriptors	descriptor	NOUN
admet-979	194	18	and	and	CCONJ
admet-979	194	19	fingerprints	fingerprint	NOUN
admet-979	194	20	,	,	PUNCT
admet-979	194	21	”	"	PUNCT
admet-979	194	22	in	in	ADP
admet-979	194	23	ecotoxicological	ecotoxicological	ADJ
admet-979	194	24	qsars	qsar	NOUN
admet-979	194	25	.	.	PUNCT
admet-979	195	1	methods	method	NOUN
admet-979	195	2	in	in	ADP
admet-979	195	3	pharmacology	pharmacology	NOUN
admet-979	195	4	and	and	CCONJ
admet-979	195	5	toxicology	toxicology	NOUN
admet-979	195	6	,	,	PUNCT
admet-979	195	7	k.	k.	PROPN
admet-979	195	8	roy	roy	PROPN
admet-979	195	9	,	,	PUNCT
admet-979	195	10	ed	ed	PROPN
admet-979	195	11	.	.	PUNCT
admet-979	196	1	humana	humana	PROPN
admet-979	196	2	press	press	PROPN
admet-979	196	3	inc	inc	PROPN
admet-979	196	4	.	.	PROPN
admet-979	196	5	,	,	PUNCT
admet-979	196	6	2020	2020	NUM
admet-979	196	7	,	,	PUNCT
admet-979	196	8	pp	pp	ADV
admet-979	196	9	.	.	PUNCT
admet-979	197	1	801–820	801–820	NUM
admet-979	197	2	.	.	PUNCT
admet-979	198	1	[	[	X
admet-979	198	2	9	9	NUM
admet-979	198	3	]	]	PUNCT
admet-979	198	4	“	"	PUNCT
admet-979	198	5	rdkit	rdkit	ADJ
admet-979	198	6	knime	knime	ADJ
admet-979	198	7	integration	integration	NOUN
admet-979	198	8	.	.	PUNCT
admet-979	198	9	”	"	PUNCT
admet-979	199	1	[	[	X
admet-979	199	2	online	online	X
admet-979	199	3	]	]	X
admet-979	199	4	.	.	PUNCT
admet-979	200	1	available	available	ADJ
admet-979	200	2	:	:	PUNCT
admet-979	200	3	https://www.knime.com/rdkit	https://www.knime.com/rdkit	NUM
admet-979	200	4	.	.	PUNCT
admet-979	201	1	[	[	X
admet-979	201	2	accessed	access	VERB
admet-979	201	3	:	:	PUNCT
admet-979	201	4	19	19	NUM
admet-979	201	5	-	-	PUNCT
admet-979	201	6	jun2020	jun2020	NOUN
admet-979	201	7	]	]	PUNCT
admet-979	201	8	.	.	PUNCT
admet-979	202	1	[	[	X
admet-979	202	2	10	10	NUM
admet-979	202	3	]	]	X
admet-979	202	4	m.c	m.c	PROPN
admet-979	202	5	.	.	PROPN
admet-979	202	6	sorkun	sorkun	PROPN
admet-979	202	7	,	,	PUNCT
admet-979	202	8	a.	a.	PROPN
admet-979	202	9	khetan	khetan	PROPN
admet-979	202	10	,	,	PUNCT
admet-979	202	11	s.	s.	PROPN
admet-979	202	12	er	er	INTJ
admet-979	202	13	.	.	PUNCT
admet-979	202	14	aqsoldb	aqsoldb	PROPN
admet-979	202	15	,	,	PUNCT
admet-979	202	16	a	a	DET
admet-979	202	17	curated	curate	VERB
admet-979	202	18	reference	reference	NOUN
admet-979	202	19	set	set	VERB
admet-979	202	20	of	of	ADP
admet-979	202	21	aqueous	aqueous	ADJ
admet-979	202	22	solubility	solubility	NOUN
admet-979	202	23	and	and	CCONJ
admet-979	202	24	2d	2d	NOUN
admet-979	202	25	descriptors	descriptor	NOUN
admet-979	202	26	for	for	ADP
admet-979	202	27	a	a	DET
admet-979	202	28	diverse	diverse	ADJ
admet-979	202	29	set	set	NOUN
admet-979	202	30	of	of	ADP
admet-979	202	31	compounds	compound	NOUN
admet-979	202	32	.	.	PUNCT
admet-979	203	1	sci	sci	PROPN
admet-979	203	2	.	.	PROPN
admet-979	203	3	data	data	PROPN
admet-979	203	4	6	6	NUM
admet-979	203	5	(	(	PUNCT
admet-979	203	6	2019	2019	NUM
admet-979	203	7	)	)	PUNCT
admet-979	203	8	1–8	1–8	NUM
admet-979	203	9	,	,	PUNCT
admet-979	203	10	dec	dec	PROPN
admet-979	203	11	.	.	PROPN
admet-979	203	12	2019	2019	NUM
admet-979	203	13	.	.	PUNCT
admet-979	204	1	https://doi.org/10.1038/s41597-019-0151-1	https://doi.org/10.1038/s41597-019-0151-1	NUM
admet-979	204	2	.	.	PUNCT
admet-979	205	1	[	[	X
admet-979	205	2	11	11	NUM
admet-979	205	3	]	]	X
admet-979	205	4	q.	q.	PROPN
admet-979	205	5	cui	cui	PROPN
admet-979	205	6	,	,	PUNCT
admet-979	205	7	s.	s.	PROPN
admet-979	205	8	lu	lu	PROPN
admet-979	205	9	,	,	PUNCT
admet-979	205	10	b.	b.	PROPN
admet-979	205	11	ni	ni	PROPN
admet-979	205	12	,	,	PUNCT
admet-979	205	13	x.	x.	PROPN
admet-979	205	14	zeng	zeng	PROPN
admet-979	205	15	,	,	PUNCT
admet-979	205	16	y.	y.	PROPN
admet-979	205	17	tan	tan	PROPN
admet-979	205	18	,	,	PUNCT
admet-979	205	19	y.d	y.d	PROPN
admet-979	205	20	.	.	PROPN
admet-979	205	21	chen	chen	PROPN
admet-979	205	22	,	,	PUNCT
admet-979	205	23	h.	h.	PROPN
admet-979	205	24	zhao	zhao	PROPN
admet-979	205	25	.	.	PUNCT
admet-979	206	1	improved	improve	VERB
admet-979	206	2	prediction	prediction	NOUN
admet-979	206	3	of	of	ADP
admet-979	206	4	aqueous	aqueous	ADJ
admet-979	206	5	solubility	solubility	NOUN
admet-979	206	6	of	of	ADP
admet-979	206	7	novel	novel	ADJ
admet-979	206	8	compounds	compound	NOUN
admet-979	206	9	by	by	ADP
admet-979	206	10	going	go	VERB
admet-979	206	11	deeper	deeply	ADV
admet-979	206	12	with	with	ADP
admet-979	206	13	deep	deep	ADJ
admet-979	206	14	learning	learning	NOUN
admet-979	206	15	.	.	PUNCT
admet-979	207	1	front	front	ADJ
admet-979	207	2	.	.	PUNCT
admet-979	208	1	oncol	oncol	ADJ
admet-979	208	2	.	.	PUNCT
admet-979	209	1	10	10	NUM
admet-979	209	2	(	(	PUNCT
admet-979	209	3	2017	2017	NUM
admet-979	209	4	)	)	PUNCT
admet-979	209	5	1–9	1–9	NOUN
admet-979	209	6	.	.	PUNCT
admet-979	210	1	https://doi.org/10.3389/fonc.2020.00121	https://doi.org/10.3389/fonc.2020.00121	PROPN
admet-979	210	2	.	.	PUNCT
admet-979	211	1	[	[	X
admet-979	211	2	12	12	NUM
admet-979	211	3	]	]	X
admet-979	211	4	d.s	d.s	PROPN
admet-979	211	5	.	.	PROPN
admet-979	211	6	palmer	palmer	PROPN
admet-979	211	7	,	,	PUNCT
admet-979	211	8	j.b.o	j.b.o	PROPN
admet-979	211	9	.	.	PROPN
admet-979	211	10	mitchell	mitchell	PROPN
admet-979	211	11	.	.	PUNCT
admet-979	211	12	is	be	AUX
admet-979	211	13	experimental	experimental	ADJ
admet-979	211	14	data	datum	NOUN
admet-979	211	15	quality	quality	NOUN
admet-979	211	16	the	the	DET
admet-979	211	17	limiting	limit	VERB
admet-979	211	18	factor	factor	NOUN
admet-979	211	19	in	in	ADP
admet-979	211	20	predicting	predict	VERB
admet-979	211	21	the	the	DET
admet-979	211	22	aqueous	aqueous	ADJ
admet-979	211	23	solubility	solubility	NOUN
admet-979	211	24	of	of	ADP
admet-979	211	25	druglike	druglike	ADJ
admet-979	211	26	molecules	molecule	NOUN
admet-979	211	27	?	?	PUNCT
admet-979	211	28	.	.	PUNCT
admet-979	212	1	mol	mol	PROPN
admet-979	212	2	.	.	PUNCT
admet-979	212	3	pharm	pharm	PROPN
admet-979	212	4	.	.	PUNCT
admet-979	213	1	11	11	NUM
admet-979	213	2	(	(	PUNCT
admet-979	213	3	2014	2014	NUM
admet-979	213	4	)	)	PUNCT
admet-979	213	5	2962–2972	2962–2972	NUM
admet-979	213	6	.	.	PUNCT
admet-979	214	1	https://doi.org/10.1021/mp500103r	https://doi.org/10.1021/mp500103r	PROPN
admet-979	214	2	.	.	PUNCT
admet-979	215	1	[	[	X
admet-979	215	2	13	13	NUM
admet-979	215	3	]	]	PUNCT
admet-979	215	4	v.	v.	CCONJ
admet-979	215	5	svetnik	svetnik	PROPN
admet-979	215	6	,	,	PUNCT
admet-979	215	7	a.	a.	PROPN
admet-979	215	8	liaw	liaw	PROPN
admet-979	215	9	,	,	PUNCT
admet-979	215	10	c.	c.	PROPN
admet-979	215	11	tong	tong	PROPN
admet-979	215	12	,	,	PUNCT
admet-979	215	13	j.c	j.c	PROPN
admet-979	215	14	.	.	PROPN
admet-979	215	15	culberson	culberson	PROPN
admet-979	215	16	,	,	PUNCT
admet-979	215	17	r.p	r.p	PROPN
admet-979	215	18	.	.	PROPN
admet-979	215	19	sheridan	sheridan	PROPN
admet-979	215	20	,	,	PUNCT
admet-979	215	21	b.p	b.p	PROPN
admet-979	215	22	.	.	PROPN
admet-979	215	23	feuston	feuston	NOUN
admet-979	215	24	.	.	PUNCT
admet-979	216	1	random	random	ADJ
admet-979	216	2	forest	forest	NOUN
admet-979	216	3	:	:	PUNCT
admet-979	216	4	a	a	DET
admet-979	216	5	classification	classification	NOUN
admet-979	216	6	and	and	CCONJ
admet-979	216	7	regression	regression	NOUN
admet-979	216	8	tool	tool	NOUN
admet-979	216	9	for	for	ADP
admet-979	216	10	compound	compound	NOUN
admet-979	216	11	classification	classification	NOUN
admet-979	216	12	and	and	CCONJ
admet-979	216	13	qsar	qsar	NOUN
admet-979	216	14	modeling	modeling	NOUN
admet-979	216	15	.	.	PUNCT
admet-979	217	1	j.	j.	PROPN
admet-979	217	2	chem	chem	PROPN
admet-979	217	3	.	.	PUNCT
admet-979	218	1	inf	inf	PROPN
admet-979	218	2	.	.	PUNCT
admet-979	218	3	comput	comput	PROPN
admet-979	218	4	.	.	PUNCT
admet-979	219	1	sci	sci	PROPN
admet-979	219	2	.	.	PROPN
admet-979	220	1	43	43	NUM
admet-979	220	2	(	(	PUNCT
admet-979	220	3	2003	2003	NUM
admet-979	220	4	)	)	PUNCT
admet-979	220	5	1947–1958	1947–1958	NUM
admet-979	220	6	.	.	PUNCT
admet-979	221	1	https://doi.org/10.1021/ci034160	https://doi.org/10.1021/ci034160	PROPN
admet-979	221	2	g.	g.	PROPN
admet-979	222	1	[	[	X
admet-979	222	2	14	14	NUM
admet-979	222	3	]	]	PUNCT
admet-979	222	4	m.	m.	NOUN
admet-979	222	5	salahinejad	salahinejad	PROPN
admet-979	222	6	,	,	PUNCT
admet-979	222	7	t.c	t.c	PROPN
admet-979	222	8	.	.	PROPN
admet-979	222	9	le	le	PROPN
admet-979	222	10	,	,	PUNCT
admet-979	222	11	d.a	d.a	PROPN
admet-979	222	12	.	.	PROPN
admet-979	222	13	winkler	winkler	PROPN
admet-979	222	14	.	.	PUNCT
admet-979	223	1	aqueous	aqueous	PROPN
admet-979	223	2	solubility	solubility	NOUN
admet-979	223	3	prediction	prediction	NOUN
admet-979	223	4	:	:	PUNCT
admet-979	223	5	do	do	AUX
admet-979	223	6	crystal	crystal	NOUN
admet-979	223	7	lattice	lattice	PROPN
admet-979	223	8	interactions	interaction	NOUN
admet-979	223	9	help	help	VERB
admet-979	223	10	?	?	PUNCT
admet-979	223	11	.	.	PUNCT
admet-979	224	1	mol	mol	PROPN
admet-979	224	2	.	.	PUNCT
admet-979	224	3	pharm	pharm	PROPN
admet-979	224	4	.	.	PUNCT
admet-979	225	1	10	10	NUM
admet-979	225	2	(	(	PUNCT
admet-979	225	3	2013	2013	NUM
admet-979	225	4	)	)	PUNCT
admet-979	225	5	2757–2766	2757–2766	NUM
admet-979	225	6	.	.	PUNCT
admet-979	226	1	https://doi.org/10.1021/mp4001958	https://doi.org/10.1021/mp4001958	X
admet-979	226	2	.	.	PUNCT
admet-979	227	1	[	[	X
admet-979	227	2	15	15	NUM
admet-979	227	3	]	]	X
admet-979	227	4	s.h	s.h	PROPN
admet-979	227	5	.	.	NOUN
admet-979	227	6	yalkowsky	yalkowsky	ADJ
admet-979	227	7	,	,	PUNCT
admet-979	227	8	y.	y.	PROPN
admet-979	227	9	he	he	PRON
admet-979	227	10	,	,	PUNCT
admet-979	227	11	p.	p.	PROPN
admet-979	227	12	jain	jain	PROPN
admet-979	227	13	.	.	PUNCT
admet-979	228	1	handbook	handbook	NOUN
admet-979	228	2	of	of	ADP
admet-979	228	3	aqueous	aqueous	ADJ
admet-979	228	4	solubility	solubility	NOUN
admet-979	228	5	data	datum	NOUN
admet-979	228	6	,	,	PUNCT
admet-979	228	7	second	second	ADJ
admet-979	228	8	.	.	PUNCT
admet-979	229	1	6000	6000	NUM
admet-979	229	2	broken	break	VERB
admet-979	229	3	sound	sound	PROPN
admet-979	229	4	parkway	parkway	PROPN
admet-979	229	5	nw	nw	PROPN
admet-979	229	6	,	,	PUNCT
admet-979	229	7	suite	suite	NOUN
admet-979	229	8	300	300	NUM
admet-979	229	9	boca	boca	PROPN
admet-979	229	10	raton	raton	PROPN
admet-979	229	11	,	,	PUNCT
admet-979	229	12	fl	fl	PROPN
admet-979	229	13	33487	33487	NUM
admet-979	229	14	-	-	SYM
admet-979	229	15	2742	2742	NUM
admet-979	229	16	,	,	PUNCT
admet-979	229	17	usa	usa	PROPN
admet-979	229	18	:	:	PUNCT
admet-979	229	19	crc	crc	PROPN
admet-979	229	20	press	press	PROPN
admet-979	229	21	taylor	taylor	PROPN
admet-979	229	22	&	&	CCONJ
admet-979	229	23	francis	francis	PROPN
admet-979	229	24	group	group	PROPN
admet-979	229	25	,	,	PUNCT
admet-979	229	26	2010	2010	NUM
admet-979	229	27	.	.	PUNCT
admet-979	230	1	[	[	X
admet-979	230	2	16	16	NUM
admet-979	230	3	]	]	PUNCT
admet-979	230	4	m.	m.	PROPN
admet-979	230	5	d.	d.	PROPN
admet-979	230	6	wilkinson	wilkinson	PROPN
admet-979	230	7	,	,	PUNCT
admet-979	230	8	m.	m.	NOUN
admet-979	230	9	dumontier	dumontier	PROPN
admet-979	230	10	,	,	PUNCT
admet-979	230	11	i.j	i.j	PROPN
admet-979	230	12	.	.	PROPN
admet-979	230	13	aalbersberg	aalbersberg	PROPN
admet-979	230	14	et	et	PROPN
admet-979	230	15	al	al	PROPN
admet-979	230	16	.	.	PROPN
admet-979	230	17	comment	comment	NOUN
admet-979	230	18	:	:	PUNCT
admet-979	230	19	the	the	DET
admet-979	230	20	fair	fair	ADJ
admet-979	230	21	guiding	guide	VERB
admet-979	230	22	principles	principle	NOUN
admet-979	230	23	for	for	ADP
admet-979	230	24	scientific	scientific	ADJ
admet-979	230	25	data	datum	NOUN
admet-979	230	26	management	management	NOUN
admet-979	230	27	and	and	CCONJ
admet-979	230	28	stewardship	stewardship	NOUN
admet-979	230	29	.	.	PUNCT
admet-979	231	1	sci	sci	PROPN
admet-979	231	2	.	.	PROPN
admet-979	231	3	data	data	PROPN
admet-979	231	4	3	3	NUM
admet-979	231	5	(	(	PUNCT
admet-979	231	6	2016	2016	NUM
admet-979	231	7	)	)	PUNCT
admet-979	231	8	1–9	1–9	PROPN
admet-979	231	9	.	.	PUNCT
admet-979	231	10	https://doi.org/10.1038/	https://doi.org/10.1038/	PROPN
admet-979	231	11	sdata.2016.18	sdata.2016.18	PROPN
admet-979	231	12	.	.	PUNCT
admet-979	232	1	http://dx.doi.org/10.5599/admet.979	http://dx.doi.org/10.5599/admet.979	NOUN
admet-979	232	2	https://doi.org/10.1021/ci800058v	https://doi.org/10.1021/ci800058v	VERB
admet-979	232	3	https://doi.org/10.1021/acs.jcim.9b00345	https://doi.org/10.1021/acs.jcim.9b00345	INTJ
admet-979	232	4	https://doi.org/10.1021/acs.jcim.0c00701	https://doi.org/10.1021/acs.jcim.0c00701	PRON
admet-979	232	5	https://doi.org/10.5599/admet.852	https://doi.org/10.5599/admet.852	X
admet-979	233	1	https://doi.org/10.2174/156802612804910331	https://doi.org/10.2174/156802612804910331	ADP
admet-979	233	2	https://doi.org/10.18745/th.19719	https://doi.org/10.18745/th.19719	PROPN
admet-979	233	3	https://www.knime.com/download-previous-versions	https://www.knime.com/download-previous-version	NOUN
admet-979	233	4	https://www.knime.com/download-previous-versions	https://www.knime.com/download-previous-version	NOUN
admet-979	233	5	https://www.knime.com/rdkit	https://www.knime.com/rdkit	NOUN
admet-979	233	6	https://doi.org/10.1038/s41597-019-0151-1	https://doi.org/10.1038/s41597-019-0151-1	NUM
admet-979	233	7	https://doi.org/10.3389/fonc.2020.00121	https://doi.org/10.3389/fonc.2020.00121	PROPN
admet-979	233	8	https://doi.org/10.1021/ci034160	https://doi.org/10.1021/ci034160	NUM
admet-979	233	9	g	g	NOUN
admet-979	233	10	https://doi.org/10.1021/mp4001958	https://doi.org/10.1021/mp4001958	X
admet-979	233	11	https://doi.org/10.1038/sdata.2016.18	https://doi.org/10.1038/sdata.2016.18	PROPN
admet-979	233	12	https://doi.org/10.1038/sdata.2016.18	https://doi.org/10.1038/sdata.2016.18	PROPN
admet-979	233	13	falcón	falcón	PROPN
admet-979	233	14	-	-	PUNCT
admet-979	233	15	cano	cano	PROPN
admet-979	233	16	et	et	PROPN
admet-979	233	17	al	al	PROPN
admet-979	233	18	.	.	PROPN
admet-979	233	19	admet	admet	PROPN
admet-979	233	20	&	&	CCONJ
admet-979	233	21	dmpk	dmpk	PROPN
admet-979	233	22	9(3	9(3	NUM
admet-979	233	23	)	)	PUNCT
admet-979	233	24	(	(	PUNCT
admet-979	233	25	2021	2021	NUM
admet-979	233	26	)	)	PUNCT
admet-979	233	27	209	209	NUM
admet-979	233	28	-	-	SYM
admet-979	233	29	218	218	NUM
admet-979	233	30	218	218	NUM
admet-979	234	1	[	[	X
admet-979	234	2	17	17	NUM
admet-979	234	3	]	]	PUNCT
admet-979	234	4	j.	j.	PROPN
admet-979	234	5	wise	wise	PROPN
admet-979	234	6	,	,	PUNCT
admet-979	234	7	a.g	a.g	PROPN
admet-979	234	8	.	.	PROPN
admet-979	234	9	de	de	PROPN
admet-979	234	10	barron	barron	PROPN
admet-979	234	11	,	,	PUNCT
admet-979	234	12	a.	a.	PROPN
admet-979	234	13	splendiani	splendiani	PROPN
admet-979	234	14	et	et	PROPN
admet-979	234	15	al	al	PROPN
admet-979	234	16	.	.	PROPN
admet-979	234	17	implementation	implementation	NOUN
admet-979	234	18	and	and	CCONJ
admet-979	234	19	relevance	relevance	NOUN
admet-979	234	20	of	of	ADP
admet-979	234	21	fair	fair	ADJ
admet-979	234	22	data	datum	NOUN
admet-979	234	23	principles	principle	NOUN
admet-979	234	24	in	in	ADP
admet-979	234	25	biopharmaceutical	biopharmaceutical	PROPN
admet-979	234	26	r&d	r&d	PROPN
admet-979	234	27	.	.	PUNCT
admet-979	235	1	drug	drug	NOUN
admet-979	235	2	discovery	discovery	PROPN
admet-979	235	3	today	today	NOUN
admet-979	235	4	24	24	NUM
admet-979	235	5	,	,	PUNCT
admet-979	235	6	(	(	PUNCT
admet-979	235	7	2019	2019	NUM
admet-979	235	8	)	)	PUNCT
admet-979	235	9	933–938	933–938	NUM
admet-979	235	10	.	.	PUNCT
admet-979	236	1	https://doi.org/10.1016/j.drudis	https://doi.org/10.1016/j.drudi	NOUN
admet-979	236	2	.	.	PUNCT
admet-979	237	1	2019.01.008	2019.01.008	NOUN
admet-979	237	2	.	.	PUNCT
admet-979	238	1	[	[	X
admet-979	238	2	18	18	NUM
admet-979	238	3	]	]	X
admet-979	238	4	k.m	k.m	PROPN
admet-979	238	5	.	.	PROPN
admet-979	238	6	merz	merz	PROPN
admet-979	238	7	,	,	PUNCT
admet-979	238	8	r.	r.	PROPN
admet-979	238	9	amaro	amaro	PROPN
admet-979	238	10	,	,	PUNCT
admet-979	238	11	z.	z.	PROPN
admet-979	238	12	cournia	cournia	PROPN
admet-979	238	13	,	,	PUNCT
admet-979	238	14	m.	m.	NOUN
admet-979	238	15	rarey	rarey	PROPN
admet-979	238	16	,	,	PUNCT
admet-979	238	17	t.	t.	PROPN
admet-979	238	18	soares	soares	PROPN
admet-979	238	19	,	,	PUNCT
admet-979	238	20	a.	a.	NOUN
admet-979	238	21	tropsha	tropsha	PROPN
admet-979	238	22	,	,	PUNCT
admet-979	238	23	h.a	h.a	PROPN
admet-979	238	24	.	.	PROPN
admet-979	238	25	wahab	wahab	PROPN
admet-979	238	26	,	,	PUNCT
admet-979	238	27	r.	r.	PROPN
admet-979	238	28	wang	wang	PROPN
admet-979	238	29	.	.	PUNCT
admet-979	239	1	editorial	editorial	NOUN
admet-979	239	2	:	:	PUNCT
admet-979	239	3	method	method	NOUN
admet-979	239	4	and	and	CCONJ
admet-979	239	5	data	datum	NOUN
admet-979	239	6	sharing	sharing	NOUN
admet-979	239	7	and	and	CCONJ
admet-979	239	8	reproducibility	reproducibility	NOUN
admet-979	239	9	of	of	ADP
admet-979	239	10	scientific	scientific	ADJ
admet-979	239	11	results	result	NOUN
admet-979	239	12	.	.	PUNCT
admet-979	240	1	j.	j.	PROPN
admet-979	240	2	chem	chem	PROPN
admet-979	240	3	.	.	PUNCT
admet-979	241	1	inf	inf	PROPN
admet-979	241	2	.	.	PROPN
admet-979	241	3	model	model	PROPN
admet-979	241	4	.	.	PUNCT
admet-979	242	1	60	60	NUM
admet-979	242	2	(	(	PUNCT
admet-979	242	3	2020	2020	NUM
admet-979	242	4	)	)	PUNCT
admet-979	242	5	5868–5869	5868–5869	NUM
admet-979	242	6	.	.	PUNCT
admet-979	243	1	https://doi.org/10.1021/acs.jcim.0c01389	https://doi.org/10.1021/acs.jcim.0c01389	NOUN
admet-979	243	2	.	.	PUNCT
admet-979	244	1	©	©	NOUN
admet-979	244	2	2021	2021	NUM
admet-979	244	3	by	by	ADP
admet-979	244	4	the	the	DET
admet-979	244	5	authors	author	NOUN
admet-979	244	6	;	;	PUNCT
admet-979	244	7	licensee	licensee	PROPN
admet-979	244	8	iapc	iapc	PROPN
admet-979	244	9	,	,	PUNCT
admet-979	244	10	zagreb	zagreb	PROPN
admet-979	244	11	,	,	PUNCT
admet-979	244	12	croatia	croatia	PROPN
admet-979	244	13	.	.	PUNCT
admet-979	245	1	this	this	DET
admet-979	245	2	article	article	NOUN
admet-979	245	3	is	be	AUX
admet-979	245	4	an	an	DET
admet-979	245	5	open	open	ADJ
admet-979	245	6	-	-	PUNCT
admet-979	245	7	access	access	NOUN
admet-979	245	8	article	article	NOUN
admet-979	245	9	distributed	distribute	VERB
admet-979	245	10	under	under	ADP
admet-979	245	11	the	the	DET
admet-979	245	12	terms	term	NOUN
admet-979	245	13	and	and	CCONJ
admet-979	245	14	conditions	condition	NOUN
admet-979	245	15	of	of	ADP
admet-979	245	16	the	the	DET
admet-979	245	17	creative	creative	ADJ
admet-979	245	18	commons	common	NOUN
admet-979	245	19	attribution	attribution	NOUN
admet-979	245	20	license	license	NOUN
admet-979	245	21	(	(	PUNCT
admet-979	245	22	http://creativecommons.org/licenses/by/3.0/	http://creativecommons.org/licenses/by/3.0/	PROPN
admet-979	245	23	)	)	PUNCT
admet-979	245	24	https://doi.org/10.1016/j.drudis.2019.01.008	https://doi.org/10.1016/j.drudis.2019.01.008	PROPN
admet-979	245	25	https://doi.org/10.1016/j.drudis.2019.01.008	https://doi.org/10.1016/j.drudis.2019.01.008	PROPN
admet-979	245	26	https://doi.org/10.1021/acs.jcim.0c01389	https://doi.org/10.1021/acs.jcim.0c01389	PROPN
admet-979	245	27	http://creativecommons.org/licenses/by/3.0/	http://creativecommons.org/licenses/by/3.0/	PROPN