id	sid	tid	token	lemma	pos
admet-834	1	1	solubility	solubility	NOUN
admet-834	1	2	prediction	prediction	NOUN
admet-834	1	3	in	in	ADP
admet-834	1	4	the	the	DET
admet-834	1	5	bro5	bro5	NOUN
admet-834	1	6	chemical	chemical	NOUN
admet-834	1	7	space	space	NOUN
admet-834	1	8	:	:	PUNCT
admet-834	1	9	where	where	SCONJ
admet-834	1	10	are	be	AUX
admet-834	1	11	we	we	PRON
admet-834	1	12	right	right	ADV
admet-834	1	13	now	now	ADV
admet-834	1	14	?	?	PUNCT
admet-834	2	1	doi	doi	NOUN
admet-834	2	2	:	:	PUNCT
admet-834	2	3	https://dx.doi.org/10.5599/admet.834	https://dx.doi.org/10.5599/admet.834	PROPN
admet-834	2	4	207	207	NUM
admet-834	2	5	admet	admet	X
admet-834	2	6	&	&	CCONJ
admet-834	2	7	dmpk	dmpk	PROPN
admet-834	2	8	8(3	8(3	NUM
admet-834	2	9	)	)	PUNCT
admet-834	2	10	(	(	PUNCT
admet-834	2	11	2020	2020	NUM
admet-834	2	12	)	)	PUNCT
admet-834	2	13	207	207	NUM
admet-834	2	14	-	-	SYM
admet-834	2	15	214	214	NUM
admet-834	2	16	;	;	PUNCT
admet-834	2	17	doi	doi	NOUN
admet-834	2	18	:	:	PUNCT
admet-834	2	19	https://doi.org/10.5599/admet.834	https://doi.org/10.5599/admet.834	PROPN
admet-834	2	20	open	open	ADJ
admet-834	2	21	access	access	NOUN
admet-834	2	22	:	:	PUNCT
admet-834	2	23	issn	issn	PROPN
admet-834	2	24	:	:	PUNCT
admet-834	2	25	1848	1848	NUM
admet-834	2	26	-	-	SYM
admet-834	2	27	7718	7718	NUM
admet-834	2	28	http://www.pub.iapchem.org/ojs/index.php/admet/index	http://www.pub.iapchem.org/ojs/index.php/admet/index	NOUN
admet-834	2	29	original	original	ADJ
admet-834	2	30	scientific	scientific	ADJ
admet-834	2	31	paper	paper	NOUN
admet-834	2	32	solubility	solubility	NOUN
admet-834	2	33	prediction	prediction	NOUN
admet-834	2	34	in	in	ADP
admet-834	2	35	the	the	DET
admet-834	2	36	bro5	bro5	NOUN
admet-834	2	37	chemical	chemical	NOUN
admet-834	2	38	space	space	NOUN
admet-834	2	39	:	:	PUNCT
admet-834	2	40	where	where	SCONJ
admet-834	2	41	are	be	AUX
admet-834	2	42	we	we	PRON
admet-834	2	43	right	right	ADV
admet-834	2	44	now	now	ADV
admet-834	2	45	?	?	PUNCT
admet-834	3	1	giuseppe	giuseppe	PROPN
admet-834	3	2	ermondi1	ermondi1	PROPN
admet-834	3	3	,	,	PUNCT
admet-834	3	4	vasanthanathan	vasanthanathan	PROPN
admet-834	3	5	poongavanam2	poongavanam2	PROPN
admet-834	3	6	,	,	PUNCT
admet-834	3	7	maura	maura	PROPN
admet-834	3	8	vallaro1	vallaro1	PROPN
admet-834	3	9	,	,	PUNCT
admet-834	3	10	jan	jan	PROPN
admet-834	3	11	kihlberg2	kihlberg2	PROPN
admet-834	3	12	*	*	PUNCT
admet-834	3	13	and	and	CCONJ
admet-834	3	14	giulia	giulia	PROPN
admet-834	3	15	caron1	caron1	PROPN
admet-834	3	16	*	*	SYM
admet-834	3	17	1	1	NUM
admet-834	3	18	department	department	NOUN
admet-834	3	19	of	of	ADP
admet-834	3	20	molecular	molecular	ADJ
admet-834	3	21	biotechnology	biotechnology	NOUN
admet-834	3	22	and	and	CCONJ
admet-834	3	23	health	health	NOUN
admet-834	3	24	sciences	science	NOUN
admet-834	3	25	,	,	PUNCT
admet-834	3	26	university	university	NOUN
admet-834	3	27	of	of	ADP
admet-834	3	28	torino	torino	NOUN
admet-834	3	29	,	,	PUNCT
admet-834	3	30	quarello	quarello	ADV
admet-834	3	31	15	15	NUM
admet-834	3	32	,	,	PUNCT
admet-834	3	33	10135	10135	NUM
admet-834	3	34	,	,	PUNCT
admet-834	3	35	torino	torino	PROPN
admet-834	3	36	,	,	PUNCT
admet-834	3	37	italy	italy	PROPN
admet-834	3	38	2	2	NUM
admet-834	3	39	department	department	NOUN
admet-834	3	40	of	of	ADP
admet-834	3	41	chemistry	chemistry	NOUN
admet-834	3	42	bmc	bmc	PROPN
admet-834	3	43	,	,	PUNCT
admet-834	3	44	uppsala	uppsala	PROPN
admet-834	3	45	university	university	PROPN
admet-834	3	46	,	,	PUNCT
admet-834	3	47	se-75123	se-75123	PROPN
admet-834	3	48	,	,	PUNCT
admet-834	3	49	uppsala	uppsala	PROPN
admet-834	3	50	,	,	PUNCT
admet-834	3	51	sweden	sweden	PROPN
admet-834	3	52	*	*	PUNCT
admet-834	3	53	corresponding	correspond	VERB
admet-834	3	54	authors	author	NOUN
admet-834	3	55	:	:	PUNCT
admet-834	4	1	e	e	X
admet-834	4	2	-	-	NOUN
admet-834	4	3	mail	mail	NOUN
admet-834	4	4	:	:	PUNCT
admet-834	4	5	giulia.caron@unito.it	giulia.caron@unito.it	NOUN
admet-834	4	6	;	;	PUNCT
admet-834	4	7	tel	tel	PROPN
admet-834	4	8	.	.	PUNCT
admet-834	4	9	:	:	PUNCT
admet-834	5	1	+39	+39	PROPN
admet-834	5	2	(	(	PUNCT
admet-834	5	3	0)11	0)11	NOUN
admet-834	5	4	6708337	6708337	NUM
admet-834	5	5	;	;	PUNCT
admet-834	5	6	e	e	X
admet-834	5	7	-	-	NOUN
admet-834	5	8	mail	mail	NOUN
admet-834	5	9	:	:	PUNCT
admet-834	5	10	jan.kihlberg@unito.it	jan.kihlberg@unito.it	NOUN
admet-834	5	11	;	;	PUNCT
admet-834	5	12	tel	tel	PROPN
admet-834	5	13	.	.	PUNCT
admet-834	5	14	:	:	PUNCT
admet-834	6	1	+46	+46	PROPN
admet-834	6	2	(	(	PUNCT
admet-834	6	3	0)18	0)18	NOUN
admet-834	6	4	4713801	4713801	NUM
admet-834	6	5	received	receive	VERB
admet-834	6	6	:	:	PUNCT
admet-834	6	7	april	april	PROPN
admet-834	6	8	28	28	NUM
admet-834	6	9	,	,	PUNCT
admet-834	6	10	2020	2020	NUM
admet-834	6	11	;	;	PUNCT
admet-834	6	12	revised	revise	VERB
admet-834	6	13	:	:	PUNCT
admet-834	6	14	july	july	PROPN
admet-834	6	15	05	05	NUM
admet-834	6	16	,	,	PUNCT
admet-834	6	17	2020	2020	NUM
admet-834	6	18	;	;	PUNCT
admet-834	6	19	published	publish	VERB
admet-834	6	20	:	:	PUNCT
admet-834	6	21	july	july	PROPN
admet-834	6	22	08	08	NUM
admet-834	6	23	,	,	PUNCT
admet-834	6	24	2020	2020	NUM
admet-834	6	25	abstract	abstract	NOUN
admet-834	6	26	modelling	model	VERB
admet-834	6	27	the	the	DET
admet-834	6	28	solubility	solubility	NOUN
admet-834	6	29	of	of	ADP
admet-834	6	30	compounds	compound	NOUN
admet-834	6	31	in	in	ADP
admet-834	6	32	the	the	DET
admet-834	6	33	“	"	PUNCT
admet-834	6	34	beyond	beyond	ADP
admet-834	6	35	rule	rule	NOUN
admet-834	6	36	of	of	ADP
admet-834	6	37	5	5	NUM
admet-834	6	38	”	"	PUNCT
admet-834	6	39	(	(	PUNCT
admet-834	6	40	bro5	bro5	NOUN
admet-834	6	41	)	)	PUNCT
admet-834	6	42	chemical	chemical	NOUN
admet-834	6	43	space	space	NOUN
admet-834	6	44	is	be	AUX
admet-834	6	45	in	in	ADP
admet-834	6	46	its	its	PRON
admet-834	6	47	infancy	infancy	NOUN
admet-834	6	48	and	and	CCONJ
admet-834	6	49	to	to	ADP
admet-834	6	50	date	date	NOUN
admet-834	6	51	only	only	ADV
admet-834	6	52	a	a	DET
admet-834	6	53	few	few	ADJ
admet-834	6	54	studies	study	NOUN
admet-834	6	55	have	have	AUX
admet-834	6	56	been	be	AUX
admet-834	6	57	reported	report	VERB
admet-834	6	58	in	in	ADP
admet-834	6	59	the	the	DET
admet-834	6	60	literature	literature	NOUN
admet-834	6	61	.	.	PUNCT
admet-834	7	1	based	base	VERB
admet-834	7	2	on	on	ADP
admet-834	7	3	our	our	PRON
admet-834	7	4	own	own	ADJ
admet-834	7	5	results	result	NOUN
admet-834	7	6	,	,	PUNCT
admet-834	7	7	and	and	CCONJ
admet-834	7	8	those	those	PRON
admet-834	7	9	already	already	ADV
admet-834	7	10	published	publish	VERB
admet-834	7	11	,	,	PUNCT
admet-834	7	12	we	we	PRON
admet-834	7	13	conclude	conclude	VERB
admet-834	7	14	that	that	DET
admet-834	7	15	consideration	consideration	NOUN
admet-834	7	16	of	of	ADP
admet-834	7	17	conformational	conformational	ADJ
admet-834	7	18	flexibility	flexibility	NOUN
admet-834	7	19	and	and	CCONJ
admet-834	7	20	chameleon	chameleon	NOUN
admet-834	7	21	like	like	ADP
admet-834	7	22	behaviour	behaviour	NOUN
admet-834	7	23	is	be	AUX
admet-834	7	24	important	important	ADJ
admet-834	7	25	,	,	PUNCT
admet-834	7	26	but	but	CCONJ
admet-834	7	27	quantitative	quantitative	ADJ
admet-834	7	28	models	model	NOUN
admet-834	7	29	that	that	PRON
admet-834	7	30	account	account	VERB
admet-834	7	31	for	for	ADP
admet-834	7	32	these	these	DET
admet-834	7	33	properties	property	NOUN
admet-834	7	34	remain	remain	VERB
admet-834	7	35	to	to	PART
admet-834	7	36	be	be	AUX
admet-834	7	37	developed	develop	VERB
admet-834	7	38	.	.	PUNCT
admet-834	8	1	inclusion	inclusion	NOUN
admet-834	8	2	of	of	ADP
admet-834	8	3	3d	3d	PROPN
admet-834	8	4	information	information	NOUN
admet-834	8	5	appears	appear	VERB
admet-834	8	6	to	to	PART
admet-834	8	7	be	be	AUX
admet-834	8	8	somewhat	somewhat	ADV
admet-834	8	9	less	less	ADV
admet-834	8	10	important	important	ADJ
admet-834	8	11	than	than	ADP
admet-834	8	12	for	for	ADP
admet-834	8	13	cell	cell	NOUN
admet-834	8	14	permeability	permeability	NOUN
admet-834	8	15	and	and	CCONJ
admet-834	8	16	extremely	extremely	ADV
admet-834	8	17	challenging	challenging	ADJ
admet-834	8	18	due	due	ADJ
admet-834	8	19	to	to	ADP
admet-834	8	20	the	the	DET
admet-834	8	21	difficulties	difficulty	NOUN
admet-834	8	22	of	of	ADP
admet-834	8	23	accurate	accurate	ADJ
admet-834	8	24	conformational	conformational	ADJ
admet-834	8	25	sampling	sampling	NOUN
admet-834	8	26	in	in	ADP
admet-834	8	27	the	the	DET
admet-834	8	28	bro5	bro5	NOUN
admet-834	8	29	space	space	NOUN
admet-834	8	30	.	.	PUNCT
admet-834	9	1	currently	currently	ADV
admet-834	9	2	,	,	PUNCT
admet-834	9	3	methods	method	NOUN
admet-834	9	4	for	for	ADP
admet-834	9	5	modelling	modelling	NOUN
admet-834	9	6	of	of	ADP
admet-834	9	7	solubility	solubility	NOUN
admet-834	9	8	will	will	AUX
admet-834	9	9	have	have	VERB
admet-834	9	10	to	to	PART
admet-834	9	11	be	be	AUX
admet-834	9	12	tailored	tailor	VERB
admet-834	9	13	to	to	ADP
admet-834	9	14	the	the	DET
admet-834	9	15	set	set	NOUN
admet-834	9	16	of	of	ADP
admet-834	9	17	investigated	investigate	VERB
admet-834	9	18	compounds	compound	NOUN
admet-834	9	19	.	.	PUNCT
admet-834	10	1	©	©	PROPN
admet-834	10	2	2020	2020	NUM
admet-834	10	3	by	by	ADP
admet-834	10	4	the	the	DET
admet-834	10	5	authors	author	NOUN
admet-834	10	6	.	.	PUNCT
admet-834	11	1	this	this	DET
admet-834	11	2	article	article	NOUN
admet-834	11	3	is	be	AUX
admet-834	11	4	an	an	DET
admet-834	11	5	open	open	ADJ
admet-834	11	6	-	-	PUNCT
admet-834	11	7	access	access	NOUN
admet-834	11	8	article	article	NOUN
admet-834	11	9	distributed	distribute	VERB
admet-834	11	10	under	under	ADP
admet-834	11	11	the	the	DET
admet-834	11	12	terms	term	NOUN
admet-834	11	13	and	and	CCONJ
admet-834	11	14	conditions	condition	NOUN
admet-834	11	15	of	of	ADP
admet-834	11	16	the	the	DET
admet-834	11	17	creative	creative	ADJ
admet-834	11	18	commons	common	NOUN
admet-834	11	19	attribution	attribution	NOUN
admet-834	11	20	license	license	NOUN
admet-834	11	21	(	(	PUNCT
admet-834	11	22	http://creativecommons.org/licenses/by/4.0/	http://creativecommons.org/licenses/by/4.0/	PROPN
admet-834	11	23	)	)	PUNCT
admet-834	11	24	.	.	PUNCT
admet-834	12	1	keywords	keyword	VERB
admet-834	12	2	chameleonicity	chameleonicity	NOUN
admet-834	12	3	,	,	PUNCT
admet-834	12	4	flexibility	flexibility	NOUN
admet-834	12	5	,	,	PUNCT
admet-834	12	6	ionization	ionization	NOUN
admet-834	12	7	;	;	PUNCT
admet-834	12	8	lipophilicity	lipophilicity	NOUN
admet-834	12	9	;	;	PUNCT
admet-834	12	10	polarity	polarity	NOUN
admet-834	12	11	.	.	PUNCT
admet-834	13	1	solubility	solubility	NOUN
admet-834	13	2	,	,	PUNCT
admet-834	13	3	and	and	CCONJ
admet-834	13	4	solubility	solubility	NOUN
admet-834	13	5	in	in	ADP
admet-834	13	6	the	the	DET
admet-834	13	7	bro5	bro5	NOUN
admet-834	13	8	chemical	chemical	NOUN
admet-834	13	9	space	space	NOUN
admet-834	13	10	aqueous	aqueous	PROPN
admet-834	13	11	solubility	solubility	NOUN
admet-834	13	12	plays	play	VERB
admet-834	13	13	a	a	DET
admet-834	13	14	crucial	crucial	ADJ
admet-834	13	15	role	role	NOUN
admet-834	13	16	in	in	ADP
admet-834	13	17	filtering	filter	VERB
admet-834	13	18	lead	lead	NOUN
admet-834	13	19	compounds	compound	NOUN
admet-834	13	20	and	and	CCONJ
admet-834	13	21	drug	drug	NOUN
admet-834	13	22	candidates	candidate	NOUN
admet-834	13	23	in	in	ADP
admet-834	13	24	early	early	ADJ
admet-834	13	25	stages	stage	NOUN
admet-834	13	26	of	of	ADP
admet-834	13	27	drug	drug	NOUN
admet-834	13	28	discovery	discovery	NOUN
admet-834	13	29	and	and	CCONJ
admet-834	13	30	development	development	NOUN
admet-834	13	31	[	[	X
admet-834	13	32	1	1	NUM
admet-834	13	33	]	]	PUNCT
admet-834	13	34	.	.	PUNCT
admet-834	14	1	although	although	SCONJ
admet-834	14	2	dependent	dependent	ADJ
admet-834	14	3	on	on	ADP
admet-834	14	4	the	the	DET
admet-834	14	5	research	research	NOUN
admet-834	14	6	program	program	NOUN
admet-834	14	7	,	,	PUNCT
admet-834	14	8	gsk	gsk	NOUN
admet-834	14	9	on	on	ADP
admet-834	14	10	the	the	DET
admet-834	14	11	basis	basis	NOUN
admet-834	14	12	of	of	ADP
admet-834	14	13	the	the	DET
admet-834	14	14	general	general	ADJ
admet-834	14	15	solubility	solubility	NOUN
admet-834	14	16	equation	equation	NOUN
admet-834	14	17	(	(	PUNCT
admet-834	14	18	gse	gse	PROPN
admet-834	14	19	,	,	PUNCT
admet-834	14	20	see	see	VERB
admet-834	14	21	below	below	ADV
admet-834	14	22	)	)	PUNCT
admet-834	14	23	recently	recently	ADV
admet-834	14	24	suggested	suggest	VERB
admet-834	14	25	that	that	SCONJ
admet-834	14	26	solubility	solubility	NOUN
admet-834	14	27	is	be	AUX
admet-834	14	28	satisfactory	satisfactory	ADJ
admet-834	14	29	(	(	PUNCT
admet-834	14	30	high	high	ADJ
admet-834	14	31	)	)	PUNCT
admet-834	14	32	when	when	SCONJ
admet-834	14	33	>	>	X
admet-834	14	34	200	200	NUM
admet-834	14	35	μm	μm	NUM
admet-834	14	36	,	,	PUNCT
admet-834	14	37	while	while	SCONJ
admet-834	14	38	30–200	30–200	PROPN
admet-834	14	39	μm	μm	NOUN
admet-834	14	40	was	be	AUX
admet-834	14	41	considered	consider	VERB
admet-834	14	42	as	as	ADP
admet-834	14	43	intermediate	intermediate	ADJ
admet-834	14	44	and	and	CCONJ
admet-834	14	45	<	<	X
admet-834	14	46	30	30	NUM
admet-834	14	47	μm	μm	NOUN
admet-834	14	48	as	as	ADP
admet-834	14	49	poor	poor	ADJ
admet-834	14	50	[	[	X
admet-834	14	51	2	2	NUM
admet-834	14	52	]	]	PUNCT
admet-834	14	53	.	.	PUNCT
admet-834	15	1	application	application	NOUN
admet-834	15	2	of	of	ADP
admet-834	15	3	in	in	ADP
admet-834	15	4	silico	silico	NOUN
admet-834	15	5	methods	method	NOUN
admet-834	15	6	is	be	AUX
admet-834	15	7	one	one	NUM
admet-834	15	8	of	of	ADP
admet-834	15	9	the	the	DET
admet-834	15	10	most	most	ADV
admet-834	15	11	appealing	appealing	ADJ
admet-834	15	12	strategies	strategy	NOUN
admet-834	15	13	to	to	PART
admet-834	15	14	overcome	overcome	VERB
admet-834	15	15	solubility	solubility	NOUN
admet-834	15	16	issues	issue	NOUN
admet-834	15	17	in	in	ADP
admet-834	15	18	drug	drug	NOUN
admet-834	15	19	discovery	discovery	NOUN
admet-834	15	20	projects	project	NOUN
admet-834	15	21	[	[	X
admet-834	15	22	3	3	NUM
admet-834	15	23	]	]	PUNCT
admet-834	15	24	.	.	PUNCT
admet-834	16	1	however	however	ADV
admet-834	16	2	,	,	PUNCT
admet-834	16	3	predicting	predict	VERB
admet-834	16	4	solubility	solubility	NOUN
admet-834	16	5	is	be	AUX
admet-834	16	6	not	not	PART
admet-834	16	7	an	an	DET
admet-834	16	8	easy	easy	ADJ
admet-834	16	9	task	task	NOUN
admet-834	16	10	mainly	mainly	ADV
admet-834	16	11	because	because	SCONJ
admet-834	16	12	of	of	ADP
admet-834	16	13	the	the	DET
admet-834	16	14	high	high	ADJ
admet-834	16	15	uncertainty	uncertainty	NOUN
admet-834	16	16	affecting	affect	VERB
admet-834	16	17	the	the	DET
admet-834	16	18	experimental	experimental	ADJ
admet-834	16	19	data	datum	NOUN
admet-834	16	20	[	[	X
admet-834	16	21	4	4	NUM
admet-834	16	22	]	]	PUNCT
admet-834	16	23	,	,	PUNCT
admet-834	16	24	with	with	ADP
admet-834	16	25	typical	typical	ADJ
admet-834	16	26	interlaboratory	interlaboratory	ADJ
admet-834	16	27	measurement	measurement	NOUN
admet-834	16	28	reproducibilities	reproducibility	NOUN
admet-834	16	29	of	of	ADP
admet-834	16	30	0.6	0.6	NUM
admet-834	16	31	log	log	NOUN
admet-834	16	32	s	s	NOUN
admet-834	16	33	units	unit	NOUN
admet-834	16	34	(	(	PUNCT
admet-834	16	35	with	with	ADP
admet-834	16	36	s	s	PROPN
admet-834	16	37	in	in	ADP
admet-834	16	38	mol	mol	PROPN
admet-834	16	39	/	/	SYM
admet-834	16	40	l	l	NOUN
admet-834	16	41	)	)	PUNCT
admet-834	17	1	[	[	X
admet-834	17	2	5	5	NUM
admet-834	17	3	]	]	PUNCT
admet-834	17	4	.	.	PUNCT
admet-834	18	1	the	the	DET
admet-834	18	2	main	main	ADJ
admet-834	18	3	approaches	approach	NOUN
admet-834	18	4	for	for	ADP
admet-834	18	5	prediction	prediction	NOUN
admet-834	18	6	of	of	ADP
admet-834	18	7	solubility	solubility	NOUN
admet-834	18	8	have	have	AUX
admet-834	18	9	recently	recently	ADV
admet-834	18	10	been	be	AUX
admet-834	18	11	reviewed	review	VERB
admet-834	18	12	by	by	ADP
admet-834	18	13	bergström	bergström	NOUN
admet-834	18	14	and	and	CCONJ
admet-834	18	15	larsson	larsson	PROPN
admet-834	19	1	[	[	X
admet-834	19	2	6	6	NUM
admet-834	19	3	]	]	PUNCT
admet-834	19	4	and	and	CCONJ
admet-834	19	5	abramov	abramov	VERB
admet-834	19	6	et	et	PROPN
admet-834	19	7	al	al	PROPN
admet-834	19	8	.	.	PUNCT
admet-834	20	1	[	[	X
admet-834	20	2	7	7	NUM
admet-834	20	3	]	]	PUNCT
admet-834	20	4	.	.	PUNCT
admet-834	21	1	in	in	ADP
admet-834	21	2	summary	summary	NOUN
admet-834	21	3	,	,	PUNCT
admet-834	21	4	solubility	solubility	NOUN
admet-834	21	5	can	can	AUX
admet-834	21	6	be	be	AUX
admet-834	21	7	predicted	predict	VERB
admet-834	21	8	using	use	VERB
admet-834	21	9	either	either	PRON
admet-834	21	10	of	of	ADP
admet-834	21	11	two	two	NUM
admet-834	21	12	methods	method	NOUN
admet-834	21	13	:	:	PUNCT
admet-834	21	14	quantitative	quantitative	ADJ
admet-834	21	15	structure	structure	NOUN
admet-834	21	16	property	property	NOUN
admet-834	21	17	relationships	relationship	NOUN
admet-834	21	18	(	(	PUNCT
admet-834	21	19	qspr	qspr	PROPN
admet-834	21	20	)	)	PUNCT
admet-834	21	21	,	,	PUNCT
admet-834	21	22	which	which	PRON
admet-834	21	23	includes	include	VERB
admet-834	21	24	the	the	DET
admet-834	21	25	gse	gse	PROPN
admet-834	21	26	,	,	PUNCT
admet-834	21	27	and	and	CCONJ
admet-834	21	28	physics	physics	NOUN
admet-834	21	29	-	-	PUNCT
admet-834	21	30	based	base	VERB
admet-834	21	31	methods	method	NOUN
admet-834	21	32	based	base	VERB
admet-834	21	33	on	on	ADP
admet-834	21	34	modelling	modelling	NOUN
admet-834	21	35	of	of	ADP
admet-834	21	36	the	the	DET
admet-834	21	37	thermodynamic	thermodynamic	ADJ
admet-834	21	38	cycle	cycle	NOUN
admet-834	21	39	.	.	PUNCT
admet-834	22	1	the	the	DET
admet-834	22	2	gse	gse	PROPN
admet-834	22	3	,	,	PUNCT
admet-834	22	4	physics	physics	NOUN
admet-834	22	5	-	-	PUNCT
admet-834	22	6	based	base	VERB
admet-834	22	7	https://dx.doi.org/10.5599/admet.834	https://dx.doi.org/10.5599/admet.834	PROPN
admet-834	22	8	https://doi.org/10.5599/admet.834	https://doi.org/10.5599/admet.834	PROPN
admet-834	22	9	http://www.pub.iapchem.org/ojs/index.php/admet/index	http://www.pub.iapchem.org/ojs/index.php/admet/index	NOUN
admet-834	22	10	mailto:giulia.caron@unito.itn	mailto:giulia.caron@unito.itn	VERB
admet-834	22	11	mailto:jan.kihlberg@unito.it	mailto:jan.kihlberg@unito.it	NOUN
admet-834	22	12	http://creativecommons.org/licenses/by/4.0/	http://creativecommons.org/licenses/by/4.0/	PROPN
admet-834	22	13	giulia	giulia	PROPN
admet-834	22	14	caron	caron	PROPN
admet-834	22	15	et	et	PROPN
admet-834	22	16	al	al	PROPN
admet-834	22	17	.	.	PROPN
admet-834	22	18	admet	admet	PROPN
admet-834	22	19	&	&	CCONJ
admet-834	22	20	dmpk	dmpk	PROPN
admet-834	22	21	8(3	8(3	NUM
admet-834	22	22	)	)	PUNCT
admet-834	22	23	(	(	PUNCT
admet-834	22	24	2020	2020	NUM
admet-834	22	25	)	)	PUNCT
admet-834	22	26	207	207	NUM
admet-834	22	27	-	-	SYM
admet-834	22	28	214	214	NUM
admet-834	22	29	208	208	NUM
admet-834	22	30	methods	method	NOUN
admet-834	22	31	and	and	CCONJ
admet-834	22	32	a	a	DET
admet-834	22	33	few	few	ADJ
admet-834	22	34	qsprs	qsprs	NOUN
admet-834	22	35	build	build	NOUN
admet-834	22	36	on	on	ADP
admet-834	22	37	the	the	DET
admet-834	22	38	three	three	NUM
admet-834	22	39	key	key	ADJ
admet-834	22	40	steps	step	NOUN
admet-834	22	41	taken	take	VERB
admet-834	22	42	when	when	SCONJ
admet-834	22	43	a	a	DET
admet-834	22	44	molecule	molecule	NOUN
admet-834	22	45	transitions	transition	NOUN
admet-834	22	46	from	from	ADP
admet-834	22	47	the	the	DET
admet-834	22	48	crystalline	crystalline	ADJ
admet-834	22	49	state	state	NOUN
admet-834	22	50	into	into	ADP
admet-834	22	51	an	an	DET
admet-834	22	52	aqueous	aqueous	ADJ
admet-834	22	53	solution	solution	NOUN
admet-834	22	54	[	[	X
admet-834	22	55	6	6	NUM
admet-834	22	56	]	]	PUNCT
admet-834	22	57	,	,	PUNCT
admet-834	22	58	i.e.	i.e.	X
admet-834	22	59	a	a	X
admet-834	22	60	)	)	PUNCT
admet-834	22	61	dissociation	dissociation	NOUN
admet-834	22	62	from	from	ADP
admet-834	22	63	the	the	DET
admet-834	22	64	crystal	crystal	NOUN
admet-834	22	65	lattice	lattice	NOUN
admet-834	23	1	[	[	X
admet-834	23	2	main	main	ADJ
admet-834	23	3	descriptor	descriptor	NOUN
admet-834	23	4	:	:	PUNCT
admet-834	23	5	the	the	DET
admet-834	23	6	melting	melting	NOUN
admet-834	23	7	point	point	NOUN
admet-834	23	8	(	(	PUNCT
admet-834	23	9	mp	mp	PROPN
admet-834	23	10	)	)	PUNCT
admet-834	23	11	]	]	PUNCT
admet-834	23	12	,	,	PUNCT
admet-834	23	13	b	b	X
admet-834	23	14	)	)	PUNCT
admet-834	23	15	preparation	preparation	NOUN
admet-834	23	16	of	of	ADP
admet-834	23	17	a	a	DET
admet-834	23	18	solvent	solvent	ADJ
admet-834	23	19	cavity	cavity	NOUN
admet-834	23	20	for	for	ADP
admet-834	23	21	incorporation	incorporation	NOUN
admet-834	23	22	of	of	ADP
admet-834	23	23	the	the	DET
admet-834	23	24	molecule	molecule	NOUN
admet-834	23	25	[	[	X
admet-834	23	26	main	main	ADJ
admet-834	23	27	descriptor	descriptor	NOUN
admet-834	23	28	:	:	PUNCT
admet-834	23	29	the	the	DET
admet-834	23	30	molecular	molecular	ADJ
admet-834	23	31	weight	weight	NOUN
admet-834	23	32	(	(	PUNCT
admet-834	23	33	mw	mw	NOUN
admet-834	23	34	)	)	PUNCT
admet-834	23	35	]	]	PUNCT
admet-834	23	36	and	and	CCONJ
admet-834	23	37	c	c	X
admet-834	23	38	)	)	PUNCT
admet-834	23	39	insertion	insertion	NOUN
admet-834	23	40	of	of	ADP
admet-834	23	41	the	the	DET
admet-834	23	42	molecule	molecule	NOUN
admet-834	23	43	in	in	ADP
admet-834	23	44	the	the	DET
admet-834	23	45	solvent	solvent	ADJ
admet-834	23	46	cavity	cavity	NOUN
admet-834	23	47	and	and	CCONJ
admet-834	23	48	interactions	interaction	NOUN
admet-834	23	49	with	with	ADP
admet-834	23	50	water	water	NOUN
admet-834	23	51	[	[	X
admet-834	23	52	main	main	ADJ
admet-834	23	53	descriptor	descriptor	NOUN
admet-834	23	54	:	:	PUNCT
admet-834	23	55	the	the	DET
admet-834	23	56	logarithm	logarithm	NOUN
admet-834	23	57	of	of	ADP
admet-834	23	58	the	the	DET
admet-834	23	59	partition	partition	NOUN
admet-834	23	60	coefficient	coefficient	NOUN
admet-834	23	61	between	between	ADP
admet-834	23	62	octanol	octanol	NOUN
admet-834	23	63	and	and	CCONJ
admet-834	23	64	water	water	NOUN
admet-834	23	65	(	(	PUNCT
admet-834	23	66	log	log	VERB
admet-834	23	67	p	p	PROPN
admet-834	23	68	)	)	PUNCT
admet-834	23	69	]	]	PUNCT
admet-834	23	70	.	.	PUNCT
admet-834	24	1	in	in	ADP
admet-834	24	2	general	general	ADJ
admet-834	24	3	,	,	PUNCT
admet-834	24	4	higher	high	ADJ
admet-834	24	5	values	value	NOUN
admet-834	24	6	for	for	ADP
admet-834	24	7	each	each	PRON
admet-834	24	8	of	of	ADP
admet-834	24	9	these	these	DET
admet-834	24	10	three	three	NUM
admet-834	24	11	descriptors	descriptor	NOUN
admet-834	24	12	result	result	VERB
admet-834	24	13	in	in	ADP
admet-834	24	14	lower	low	ADJ
admet-834	24	15	solubilities	solubility	NOUN
admet-834	24	16	,	,	PUNCT
admet-834	24	17	but	but	CCONJ
admet-834	24	18	they	they	PRON
admet-834	24	19	are	be	AUX
admet-834	24	20	not	not	PART
admet-834	24	21	by	by	ADP
admet-834	24	22	themselves	themselves	PRON
admet-834	24	23	providing	provide	VERB
admet-834	24	24	perfect	perfect	ADJ
admet-834	24	25	explanations	explanation	NOUN
admet-834	24	26	of	of	ADP
admet-834	24	27	the	the	DET
admet-834	24	28	individual	individual	ADJ
admet-834	24	29	steps	step	NOUN
admet-834	24	30	in	in	ADP
admet-834	24	31	the	the	DET
admet-834	24	32	solubilization	solubilization	NOUN
admet-834	24	33	process	process	NOUN
admet-834	24	34	.	.	PUNCT
admet-834	25	1	for	for	ADP
admet-834	25	2	example	example	NOUN
admet-834	25	3	,	,	PUNCT
admet-834	25	4	cavity	cavity	NOUN
admet-834	25	5	formation	formation	NOUN
admet-834	25	6	could	could	AUX
admet-834	25	7	be	be	AUX
admet-834	25	8	better	well	ADV
admet-834	25	9	described	describe	VERB
admet-834	25	10	by	by	ADP
admet-834	25	11	the	the	DET
admet-834	25	12	molecular	molecular	ADJ
admet-834	25	13	volume	volume	NOUN
admet-834	25	14	,	,	PUNCT
admet-834	25	15	which	which	PRON
admet-834	25	16	in	in	ADP
admet-834	25	17	turn	turn	NOUN
admet-834	25	18	is	be	AUX
admet-834	25	19	closely	closely	ADV
admet-834	25	20	correlated	correlate	VERB
admet-834	25	21	to	to	ADP
admet-834	25	22	molecular	molecular	ADJ
admet-834	25	23	weight	weight	NOUN
admet-834	25	24	.	.	PUNCT
admet-834	26	1	it	it	PRON
admet-834	26	2	was	be	AUX
admet-834	26	3	recently	recently	ADV
admet-834	26	4	demonstrated	demonstrate	VERB
admet-834	26	5	that	that	SCONJ
admet-834	26	6	the	the	DET
admet-834	26	7	solid	solid	ADJ
admet-834	26	8	-	-	PUNCT
admet-834	26	9	state	state	NOUN
admet-834	26	10	contribution	contribution	NOUN
admet-834	26	11	is	be	AUX
admet-834	26	12	the	the	DET
admet-834	26	13	limiting	limit	VERB
admet-834	26	14	factor	factor	NOUN
admet-834	26	15	in	in	ADP
admet-834	26	16	the	the	DET
admet-834	26	17	accuracy	accuracy	NOUN
admet-834	26	18	and	and	CCONJ
admet-834	26	19	predictive	predictive	ADJ
admet-834	26	20	power	power	NOUN
admet-834	26	21	of	of	ADP
admet-834	26	22	models	model	NOUN
admet-834	26	23	of	of	ADP
admet-834	26	24	solubility	solubility	NOUN
admet-834	26	25	[	[	X
admet-834	26	26	8	8	NUM
admet-834	26	27	]	]	PUNCT
admet-834	26	28	.	.	PUNCT
admet-834	27	1	therefore	therefore	ADV
admet-834	27	2	,	,	PUNCT
admet-834	27	3	if	if	SCONJ
admet-834	27	4	the	the	DET
admet-834	27	5	solubility	solubility	NOUN
admet-834	27	6	of	of	ADP
admet-834	27	7	a	a	DET
admet-834	27	8	series	series	NOUN
admet-834	27	9	of	of	ADP
admet-834	27	10	compounds	compound	NOUN
admet-834	27	11	is	be	AUX
admet-834	27	12	mainly	mainly	ADV
admet-834	27	13	controlled	control	VERB
admet-834	27	14	by	by	ADP
admet-834	27	15	their	their	PRON
admet-834	27	16	crystal	crystal	NOUN
admet-834	27	17	packing	packing	NOUN
admet-834	27	18	,	,	PUNCT
admet-834	27	19	it	it	PRON
admet-834	27	20	is	be	AUX
admet-834	27	21	difficult	difficult	ADJ
admet-834	27	22	to	to	PART
admet-834	27	23	obtain	obtain	VERB
admet-834	27	24	an	an	DET
admet-834	27	25	accurate	accurate	ADJ
admet-834	27	26	prediction	prediction	NOUN
admet-834	27	27	[	[	X
admet-834	27	28	3	3	NUM
admet-834	27	29	]	]	PUNCT
admet-834	27	30	.	.	PUNCT
admet-834	28	1	in	in	ADP
admet-834	28	2	such	such	ADJ
admet-834	28	3	situations	situation	NOUN
admet-834	28	4	the	the	DET
admet-834	28	5	application	application	NOUN
admet-834	28	6	of	of	ADP
admet-834	28	7	a	a	DET
admet-834	28	8	quantum	quantum	ADJ
admet-834	28	9	mechanical	mechanical	NOUN
admet-834	28	10	(	(	PUNCT
admet-834	28	11	qm)-based	qm)-base	VERB
admet-834	28	12	thermodynamic	thermodynamic	ADJ
admet-834	28	13	cycle	cycle	NOUN
admet-834	28	14	approach	approach	NOUN
admet-834	28	15	has	have	AUX
admet-834	28	16	been	be	AUX
admet-834	28	17	suggested	suggest	VERB
admet-834	28	18	[	[	X
admet-834	28	19	7	7	NUM
admet-834	28	20	]	]	PUNCT
admet-834	28	21	.	.	PUNCT
admet-834	29	1	however	however	ADV
admet-834	29	2	,	,	PUNCT
admet-834	29	3	if	if	SCONJ
admet-834	29	4	the	the	DET
admet-834	29	5	solubility	solubility	NOUN
admet-834	29	6	of	of	ADP
admet-834	29	7	a	a	DET
admet-834	29	8	compound	compound	NOUN
admet-834	29	9	is	be	AUX
admet-834	29	10	mainly	mainly	ADV
admet-834	29	11	governed	govern	VERB
admet-834	29	12	by	by	ADP
admet-834	29	13	lipophilicity	lipophilicity	NOUN
admet-834	29	14	,	,	PUNCT
admet-834	29	15	it	it	PRON
admet-834	29	16	is	be	AUX
admet-834	29	17	easier	easy	ADJ
admet-834	29	18	to	to	PART
admet-834	29	19	predict	predict	VERB
admet-834	29	20	its	its	PRON
admet-834	29	21	solubility	solubility	NOUN
admet-834	29	22	with	with	ADP
admet-834	29	23	good	good	ADJ
admet-834	29	24	accuracy	accuracy	NOUN
admet-834	29	25	.	.	PUNCT
admet-834	30	1	drug	drug	NOUN
admet-834	30	2	discovery	discovery	NOUN
admet-834	30	3	for	for	ADP
admet-834	30	4	difficult	difficult	ADJ
admet-834	30	5	-	-	PUNCT
admet-834	30	6	to	to	ADP
admet-834	30	7	-	-	PUNCT
admet-834	30	8	drug	drug	NOUN
admet-834	30	9	targets	target	NOUN
admet-834	30	10	often	often	ADV
admet-834	30	11	results	result	VERB
admet-834	30	12	in	in	ADP
admet-834	30	13	ligands	ligand	NOUN
admet-834	30	14	that	that	PRON
admet-834	30	15	are	be	AUX
admet-834	30	16	large	large	ADJ
admet-834	30	17	,	,	PUNCT
admet-834	30	18	highly	highly	ADV
admet-834	30	19	lipophilic	lipophilic	ADJ
admet-834	30	20	and	and	CCONJ
admet-834	30	21	semi	semi	ADJ
admet-834	30	22	-	-	ADJ
admet-834	30	23	flexible	flexible	ADJ
admet-834	30	24	compounds	compound	NOUN
admet-834	30	25	,	,	PUNCT
admet-834	30	26	i.e.	i.e.	X
admet-834	30	27	compounds	compound	NOUN
admet-834	30	28	residing	reside	VERB
admet-834	30	29	in	in	ADP
admet-834	30	30	the	the	DET
admet-834	30	31	“	"	PUNCT
admet-834	30	32	beyond	beyond	ADP
admet-834	30	33	rule	rule	NOUN
admet-834	30	34	of	of	ADP
admet-834	30	35	5	5	NUM
admet-834	30	36	”	"	PUNCT
admet-834	30	37	(	(	PUNCT
admet-834	30	38	bro5	bro5	NOUN
admet-834	30	39	)	)	PUNCT
admet-834	30	40	chemical	chemical	NOUN
admet-834	30	41	space	space	NOUN
admet-834	30	42	[	[	X
admet-834	30	43	9	9	NUM
admet-834	30	44	]	]	PUNCT
admet-834	30	45	.	.	PUNCT
admet-834	31	1	development	development	NOUN
admet-834	31	2	of	of	ADP
admet-834	31	3	such	such	ADJ
admet-834	31	4	compounds	compound	NOUN
admet-834	31	5	is	be	AUX
admet-834	31	6	associated	associate	VERB
admet-834	31	7	with	with	ADP
admet-834	31	8	high	high	ADJ
admet-834	31	9	pharmacokinetic	pharmacokinetic	ADJ
admet-834	31	10	risks	risk	NOUN
admet-834	31	11	,	,	PUNCT
admet-834	31	12	low	low	ADJ
admet-834	31	13	solubility	solubility	NOUN
admet-834	31	14	being	be	AUX
admet-834	31	15	one	one	NUM
admet-834	31	16	of	of	ADP
admet-834	31	17	them	they	PRON
admet-834	32	1	[	[	X
admet-834	32	2	10	10	NUM
admet-834	32	3	]	]	PUNCT
admet-834	32	4	.	.	PUNCT
admet-834	33	1	in	in	ADP
admet-834	33	2	addition	addition	NOUN
admet-834	33	3	to	to	ADP
admet-834	33	4	the	the	DET
admet-834	33	5	aforementioned	aforementioned	ADJ
admet-834	33	6	difficulties	difficulty	NOUN
admet-834	33	7	,	,	PUNCT
admet-834	33	8	additional	additional	ADJ
admet-834	33	9	issues	issue	NOUN
admet-834	33	10	in	in	ADP
admet-834	33	11	the	the	DET
admet-834	33	12	prediction	prediction	NOUN
admet-834	33	13	of	of	ADP
admet-834	33	14	solubility	solubility	NOUN
admet-834	33	15	are	be	AUX
admet-834	33	16	encountered	encounter	VERB
admet-834	33	17	when	when	SCONJ
admet-834	33	18	dealing	deal	VERB
admet-834	33	19	with	with	ADP
admet-834	33	20	bro5	bro5	NOUN
admet-834	33	21	compounds	compound	NOUN
admet-834	33	22	.	.	PUNCT
admet-834	34	1	first	first	ADV
admet-834	34	2	,	,	PUNCT
admet-834	34	3	the	the	DET
admet-834	34	4	low	low	ADJ
admet-834	34	5	amount	amount	NOUN
admet-834	34	6	of	of	ADP
admet-834	34	7	experimental	experimental	ADJ
admet-834	34	8	data	datum	NOUN
admet-834	34	9	available	available	ADJ
admet-834	34	10	in	in	ADP
admet-834	34	11	the	the	DET
admet-834	34	12	public	public	ADJ
admet-834	34	13	domain	domain	NOUN
admet-834	34	14	limits	limit	VERB
admet-834	34	15	the	the	DET
admet-834	34	16	generation	generation	NOUN
admet-834	34	17	of	of	ADP
admet-834	34	18	models	model	NOUN
admet-834	34	19	.	.	PUNCT
admet-834	35	1	second	second	ADJ
admet-834	35	2	,	,	PUNCT
admet-834	35	3	many	many	ADJ
admet-834	35	4	drugs	drug	NOUN
admet-834	35	5	in	in	ADP
admet-834	35	6	this	this	DET
admet-834	35	7	space	space	NOUN
admet-834	35	8	display	display	NOUN
admet-834	35	9	chameleonlike	chameleonlike	NOUN
admet-834	35	10	behaviour	behaviour	NOUN
admet-834	35	11	(	(	PUNCT
admet-834	35	12	i.e.	i.e.	X
admet-834	35	13	they	they	PRON
admet-834	35	14	adapt	adapt	VERB
admet-834	35	15	their	their	PRON
admet-834	35	16	properties	property	NOUN
admet-834	35	17	to	to	ADP
admet-834	35	18	the	the	DET
admet-834	35	19	environment	environment	NOUN
admet-834	35	20	)	)	PUNCT
admet-834	35	21	which	which	PRON
admet-834	35	22	originates	originate	VERB
admet-834	35	23	from	from	ADP
admet-834	35	24	their	their	PRON
admet-834	35	25	semiflexibility	semiflexibility	NOUN
admet-834	35	26	and	and	CCONJ
admet-834	35	27	results	result	NOUN
admet-834	35	28	in	in	ADP
admet-834	35	29	dynamic	dynamic	ADJ
admet-834	35	30	formation	formation	NOUN
admet-834	35	31	of	of	ADP
admet-834	35	32	intra	intra	ADJ
admet-834	35	33	-	-	ADJ
admet-834	35	34	molecular	molecular	ADJ
admet-834	35	35	hydrogen	hydrogen	NOUN
admet-834	35	36	bonds	bond	NOUN
admet-834	35	37	(	(	PUNCT
admet-834	35	38	imhbs	imhbs	ADJ
admet-834	35	39	)	)	PUNCT
admet-834	36	1	[	[	X
admet-834	36	2	11	11	NUM
admet-834	36	3	]	]	PUNCT
admet-834	36	4	and/or	and/or	CCONJ
admet-834	36	5	shielding	shielding	NOUN
admet-834	36	6	of	of	ADP
admet-834	36	7	polar	polar	ADJ
admet-834	36	8	surface	surface	NOUN
admet-834	36	9	area	area	NOUN
admet-834	36	10	[	[	X
admet-834	36	11	12,13	12,13	NUM
admet-834	36	12	]	]	PUNCT
admet-834	36	13	.	.	PUNCT
admet-834	37	1	this	this	PRON
admet-834	37	2	introduces	introduce	VERB
admet-834	37	3	an	an	DET
admet-834	37	4	additional	additional	ADJ
admet-834	37	5	level	level	NOUN
admet-834	37	6	of	of	ADP
admet-834	37	7	complexity	complexity	NOUN
admet-834	37	8	that	that	PRON
admet-834	37	9	should	should	AUX
admet-834	37	10	be	be	AUX
admet-834	37	11	taken	take	VERB
admet-834	37	12	into	into	ADP
admet-834	37	13	account	account	NOUN
admet-834	37	14	in	in	ADP
admet-834	37	15	any	any	DET
admet-834	37	16	modelling	modelling	NOUN
admet-834	37	17	procedure	procedure	NOUN
admet-834	37	18	.	.	PUNCT
admet-834	38	1	to	to	PART
admet-834	38	2	provide	provide	VERB
admet-834	38	3	an	an	DET
admet-834	38	4	update	update	NOUN
admet-834	38	5	about	about	ADP
admet-834	38	6	the	the	DET
admet-834	38	7	current	current	ADJ
admet-834	38	8	status	status	NOUN
admet-834	38	9	of	of	ADP
admet-834	38	10	solubility	solubility	NOUN
admet-834	38	11	modelling	modelling	NOUN
admet-834	38	12	in	in	ADP
admet-834	38	13	the	the	DET
admet-834	38	14	bro5	bro5	NOUN
admet-834	38	15	chemical	chemical	NOUN
admet-834	38	16	space	space	NOUN
admet-834	38	17	we	we	PRON
admet-834	38	18	first	first	ADV
admet-834	38	19	review	review	VERB
admet-834	38	20	the	the	DET
admet-834	38	21	few	few	ADJ
admet-834	38	22	bro5	bro5	NOUN
admet-834	38	23	solubility	solubility	NOUN
admet-834	38	24	models	model	NOUN
admet-834	38	25	described	describe	VERB
admet-834	38	26	in	in	ADP
admet-834	38	27	the	the	DET
admet-834	38	28	literature	literature	NOUN
admet-834	38	29	.	.	PUNCT
admet-834	39	1	then	then	ADV
admet-834	39	2	we	we	PRON
admet-834	39	3	report	report	VERB
admet-834	39	4	some	some	DET
admet-834	39	5	computational	computational	ADJ
admet-834	39	6	strategies	strategy	NOUN
admet-834	39	7	we	we	PRON
admet-834	39	8	applied	apply	VERB
admet-834	39	9	to	to	PART
admet-834	39	10	model	model	VERB
admet-834	39	11	the	the	DET
admet-834	39	12	solubility	solubility	NOUN
admet-834	39	13	of	of	ADP
admet-834	39	14	a	a	DET
admet-834	39	15	dataset	dataset	NOUN
admet-834	39	16	of	of	ADP
admet-834	39	17	ten	ten	NUM
admet-834	39	18	bro5	bro5	NOUN
admet-834	39	19	drugs	drug	NOUN
admet-834	39	20	and	and	CCONJ
admet-834	39	21	drug	drug	NOUN
admet-834	39	22	candidates	candidate	NOUN
admet-834	39	23	,	,	PUNCT
admet-834	39	24	and	and	CCONJ
admet-834	39	25	to	to	ADP
admet-834	39	26	a	a	DET
admet-834	39	27	second	second	ADJ
admet-834	39	28	larger	large	ADJ
admet-834	39	29	dataset	dataset	NOUN
admet-834	39	30	of	of	ADP
admet-834	39	31	natural	natural	ADJ
admet-834	39	32	product	product	NOUN
admet-834	39	33	inspired	inspire	VERB
admet-834	39	34	macrocycles	macrocycle	NOUN
admet-834	39	35	.	.	PUNCT
admet-834	40	1	lastly	lastly	ADV
admet-834	40	2	,	,	PUNCT
admet-834	40	3	we	we	PRON
admet-834	40	4	have	have	AUX
admet-834	40	5	summarized	summarize	VERB
admet-834	40	6	some	some	DET
admet-834	40	7	key	key	ADJ
admet-834	40	8	findings	finding	NOUN
admet-834	40	9	and	and	CCONJ
admet-834	40	10	attempted	attempt	VERB
admet-834	40	11	to	to	PART
admet-834	40	12	set	set	VERB
admet-834	40	13	up	up	ADP
admet-834	40	14	preliminary	preliminary	ADJ
admet-834	40	15	guidelines	guideline	NOUN
admet-834	40	16	for	for	ADP
admet-834	40	17	how	how	SCONJ
admet-834	40	18	to	to	PART
admet-834	40	19	obtain	obtain	VERB
admet-834	40	20	reliable	reliable	ADJ
admet-834	40	21	solubility	solubility	NOUN
admet-834	40	22	models	model	NOUN
admet-834	40	23	for	for	ADP
admet-834	40	24	drug	drug	NOUN
admet-834	40	25	discovery	discovery	NOUN
admet-834	40	26	in	in	ADP
admet-834	40	27	the	the	DET
admet-834	40	28	bro5	bro5	NOUN
admet-834	40	29	chemical	chemical	NOUN
admet-834	40	30	space	space	NOUN
admet-834	40	31	.	.	PUNCT
admet-834	41	1	recent	recent	ADJ
admet-834	41	2	developments	development	NOUN
admet-834	41	3	we	we	PRON
admet-834	41	4	recently	recently	ADV
admet-834	41	5	investigated	investigate	VERB
admet-834	41	6	the	the	DET
admet-834	41	7	solubility	solubility	NOUN
admet-834	41	8	of	of	ADP
admet-834	41	9	a	a	DET
admet-834	41	10	structurally	structurally	ADV
admet-834	41	11	diverse	diverse	ADJ
admet-834	41	12	set	set	NOUN
admet-834	41	13	of	of	ADP
admet-834	41	14	11	11	NUM
admet-834	41	15	drugs	drug	NOUN
admet-834	41	16	residing	reside	VERB
admet-834	41	17	far	far	ADV
admet-834	41	18	into	into	ADP
admet-834	41	19	the	the	DET
admet-834	41	20	bro5	bro5	NOUN
admet-834	41	21	chemical	chemical	NOUN
admet-834	41	22	space	space	NOUN
admet-834	41	23	[	[	X
admet-834	41	24	12	12	NUM
admet-834	41	25	]	]	PUNCT
admet-834	41	26	.	.	PUNCT
admet-834	42	1	the	the	DET
admet-834	42	2	selected	select	VERB
admet-834	42	3	drugs	drug	NOUN
admet-834	42	4	consisted	consist	VERB
admet-834	42	5	of	of	ADP
admet-834	42	6	erythronolides	erythronolide	NOUN
admet-834	42	7	and	and	CCONJ
admet-834	42	8	rifamycin	rifamycin	VERB
admet-834	42	9	antibacterial	antibacterial	ADJ
admet-834	42	10	agents	agent	NOUN
admet-834	42	11	,	,	PUNCT
admet-834	42	12	as	as	ADV
admet-834	42	13	well	well	ADV
admet-834	42	14	as	as	ADP
admet-834	42	15	hiv-1	hiv-1	X
admet-834	42	16	and	and	CCONJ
admet-834	42	17	hcv	hcv	VERB
admet-834	42	18	ns3/4a	ns3/4a	NUM
admet-834	42	19	protease	protease	NOUN
admet-834	42	20	inhibitors	inhibitor	NOUN
admet-834	42	21	.	.	PUNCT
admet-834	43	1	as	as	SCONJ
admet-834	43	2	determined	determine	VERB
admet-834	43	3	by	by	ADP
admet-834	43	4	x	x	NOUN
admet-834	43	5	-	-	NOUN
admet-834	43	6	ray	ray	NOUN
admet-834	43	7	crystallography	crystallography	NOUN
admet-834	43	8	each	each	DET
admet-834	43	9	drug	drug	NOUN
admet-834	43	10	populated	populate	VERB
admet-834	43	11	>	>	X
admet-834	43	12	2	2	NUM
admet-834	43	13	different	different	ADJ
admet-834	43	14	conformations	conformation	NOUN
admet-834	43	15	(	(	PUNCT
admet-834	43	16	rmsd	rmsd	VERB
admet-834	43	17	>	>	X
admet-834	43	18	1.4	1.4	NUM
admet-834	43	19	å	å	NOUN
admet-834	43	20	)	)	PUNCT
admet-834	43	21	.	.	PUNCT
admet-834	44	1	due	due	ADP
admet-834	44	2	to	to	ADP
admet-834	44	3	the	the	DET
admet-834	44	4	difficulties	difficulty	NOUN
admet-834	44	5	in	in	ADP
admet-834	44	6	predicting	predict	VERB
admet-834	44	7	the	the	DET
admet-834	44	8	relevant	relevant	ADJ
admet-834	44	9	conformational	conformational	ADJ
admet-834	44	10	space	space	NOUN
admet-834	44	11	for	for	ADP
admet-834	44	12	bro5	bro5	NOUN
admet-834	44	13	drugs	drug	NOUN
admet-834	44	14	[	[	X
admet-834	44	15	14	14	NUM
admet-834	44	16	]	]	PUNCT
admet-834	44	17	,	,	PUNCT
admet-834	44	18	these	these	DET
admet-834	44	19	experimentally	experimentally	ADV
admet-834	44	20	determined	determine	VERB
admet-834	44	21	conformations	conformation	NOUN
admet-834	44	22	were	be	AUX
admet-834	44	23	used	use	VERB
admet-834	44	24	to	to	PART
admet-834	44	25	assess	assess	VERB
admet-834	44	26	the	the	DET
admet-834	44	27	impact	impact	NOUN
admet-834	44	28	of	of	ADP
admet-834	44	29	using	use	VERB
admet-834	44	30	3d	3d	NUM
admet-834	44	31	descriptors	descriptor	NOUN
admet-834	44	32	when	when	SCONJ
admet-834	44	33	modelling	model	VERB
admet-834	44	34	solubility	solubility	NOUN
admet-834	44	35	.	.	PUNCT
admet-834	45	1	solubility	solubility	NOUN
admet-834	45	2	determined	determine	VERB
admet-834	45	3	at	at	ADP
admet-834	45	4	ph	ph	PROPN
admet-834	45	5	7.4	7.4	NUM
admet-834	45	6	,	,	PUNCT
admet-834	45	7	where	where	SCONJ
admet-834	45	8	seven	seven	NUM
admet-834	45	9	of	of	ADP
admet-834	45	10	the	the	DET
admet-834	45	11	drugs	drug	NOUN
admet-834	45	12	were	be	AUX
admet-834	45	13	ionized	ionize	VERB
admet-834	45	14	,	,	PUNCT
admet-834	45	15	was	be	AUX
admet-834	45	16	used	use	VERB
admet-834	45	17	in	in	ADP
admet-834	45	18	the	the	DET
admet-834	45	19	solubility	solubility	NOUN
admet-834	45	20	models	model	NOUN
admet-834	45	21	,	,	PUNCT
admet-834	45	22	i.e.	i.e.	X
admet-834	45	23	s	s	X
admet-834	45	24	(	(	PUNCT
admet-834	45	25	solubility	solubility	NOUN
admet-834	45	26	at	at	ADP
admet-834	45	27	a	a	DET
admet-834	45	28	given	give	VERB
admet-834	45	29	ph	ph	NOUN
admet-834	45	30	where	where	SCONJ
admet-834	45	31	the	the	DET
admet-834	45	32	molecules	molecule	NOUN
admet-834	45	33	can	can	AUX
admet-834	45	34	be	be	AUX
admet-834	45	35	fully	fully	ADV
admet-834	45	36	or	or	CCONJ
admet-834	45	37	partially	partially	ADV
admet-834	45	38	ionized	ionize	VERB
admet-834	45	39	)	)	PUNCT
admet-834	45	40	and	and	CCONJ
admet-834	45	41	not	not	PART
admet-834	45	42	s0	s0	NOUN
admet-834	45	43	(	(	PUNCT
admet-834	45	44	solubility	solubility	NOUN
admet-834	45	45	of	of	ADP
admet-834	45	46	the	the	DET
admet-834	45	47	neutral	neutral	ADJ
admet-834	45	48	species	specie	NOUN
admet-834	45	49	)	)	PUNCT
admet-834	45	50	was	be	AUX
admet-834	45	51	used	use	VERB
admet-834	45	52	.	.	PUNCT
admet-834	46	1	we	we	PRON
admet-834	46	2	found	find	VERB
admet-834	46	3	that	that	SCONJ
admet-834	46	4	aqueous	aqueous	ADJ
admet-834	46	5	solubility	solubility	NOUN
admet-834	46	6	was	be	AUX
admet-834	46	7	explained	explain	VERB
admet-834	46	8	to	to	ADP
admet-834	46	9	some	some	DET
admet-834	46	10	extent	extent	NOUN
admet-834	46	11	by	by	ADP
admet-834	46	12	the	the	DET
admet-834	46	13	2d	2d	PROPN
admet-834	46	14	descriptor	descriptor	NOUN
admet-834	46	15	of	of	ADP
admet-834	46	16	polarity	polarity	NOUN
admet-834	46	17	,	,	PUNCT
admet-834	46	18	i.e.	i.e.	X
admet-834	46	19	tpsa	tpsa	NOUN
admet-834	46	20	(	(	PUNCT
admet-834	46	21	r2	r2	PROPN
admet-834	46	22	=	=	NOUN
admet-834	46	23	0.53	0.53	NUM
admet-834	46	24	)	)	PUNCT
admet-834	46	25	,	,	PUNCT
admet-834	46	26	but	but	CCONJ
admet-834	46	27	that	that	SCONJ
admet-834	46	28	the	the	DET
admet-834	46	29	correlation	correlation	NOUN
admet-834	46	30	improved	improve	VERB
admet-834	46	31	substantially	substantially	ADV
admet-834	46	32	when	when	SCONJ
admet-834	46	33	descriptors	descriptor	NOUN
admet-834	46	34	calculated	calculate	VERB
admet-834	46	35	from	from	ADP
admet-834	46	36	the	the	DET
admet-834	46	37	3d	3d	PROPN
admet-834	46	38	structures	structure	NOUN
admet-834	46	39	of	of	ADP
admet-834	46	40	the	the	DET
admet-834	46	41	drugs	drug	NOUN
admet-834	46	42	[	[	X
admet-834	46	43	15	15	NUM
admet-834	46	44	]	]	PUNCT
admet-834	46	45	were	be	AUX
admet-834	46	46	used	use	VERB
admet-834	46	47	.	.	PUNCT
admet-834	47	1	the	the	DET
admet-834	47	2	best	good	ADJ
admet-834	47	3	model	model	NOUN
admet-834	47	4	was	be	AUX
admet-834	47	5	based	base	VERB
admet-834	47	6	on	on	ADP
admet-834	47	7	the	the	DET
admet-834	47	8	conformation	conformation	NOUN
admet-834	47	9	of	of	ADP
admet-834	47	10	each	each	DET
admet-834	47	11	drug	drug	NOUN
admet-834	47	12	that	that	PRON
admet-834	47	13	had	have	VERB
admet-834	47	14	the	the	DET
admet-834	47	15	maximum	maximum	ADJ
admet-834	47	16	admet	admet	PROPN
admet-834	47	17	&	&	CCONJ
admet-834	47	18	dmpk	dmpk	PROPN
admet-834	47	19	8(3	8(3	NUM
admet-834	47	20	)	)	PUNCT
admet-834	47	21	(	(	PUNCT
admet-834	47	22	2020	2020	NUM
admet-834	47	23	)	)	PUNCT
admet-834	47	24	207	207	NUM
admet-834	47	25	-	-	SYM
admet-834	47	26	214	214	NUM
admet-834	47	27	solubility	solubility	NOUN
admet-834	47	28	prediction	prediction	NOUN
admet-834	47	29	in	in	ADP
admet-834	47	30	the	the	DET
admet-834	47	31	bro5	bro5	NOUN
admet-834	47	32	chemical	chemical	PROPN
admet-834	47	33	space	space	NOUN
admet-834	47	34	doi	doi	PROPN
admet-834	47	35	:	:	PUNCT
admet-834	47	36	https://dx.doi.org/10.5599/admet.834	https://dx.doi.org/10.5599/admet.834	NOUN
admet-834	47	37	209	209	NUM
admet-834	47	38	molecular	molecular	ADJ
admet-834	47	39	3d	3d	NOUN
admet-834	47	40	psa	psa	NOUN
admet-834	47	41	(	(	PUNCT
admet-834	47	42	max	max	PROPN
admet-834	47	43	m	m	PROPN
admet-834	47	44	3d	3d	NOUN
admet-834	47	45	-	-	PUNCT
admet-834	47	46	psa	psa	NOUN
admet-834	47	47	,	,	PUNCT
admet-834	47	48	r	r	NOUN
admet-834	47	49	2	2	NUM
admet-834	47	50	=	=	SYM
admet-834	47	51	0.83	0.83	NUM
admet-834	47	52	)	)	PUNCT
admet-834	47	53	,	,	PUNCT
admet-834	47	54	while	while	SCONJ
admet-834	47	55	use	use	NOUN
admet-834	47	56	of	of	ADP
admet-834	47	57	solvent	solvent	ADJ
admet-834	47	58	accessible	accessible	ADJ
admet-834	47	59	3d	3d	PROPN
admet-834	47	60	psa	psa	NOUN
admet-834	47	61	provided	provide	VERB
admet-834	47	62	inferior	inferior	ADJ
admet-834	47	63	models	model	NOUN
admet-834	47	64	.	.	PUNCT
admet-834	48	1	the	the	DET
admet-834	48	2	positive	positive	ADJ
admet-834	48	3	slopes	slope	NOUN
admet-834	48	4	of	of	ADP
admet-834	48	5	the	the	DET
admet-834	48	6	correlations	correlation	NOUN
admet-834	48	7	support	support	NOUN
admet-834	48	8	,	,	PUNCT
admet-834	48	9	as	as	SCONJ
admet-834	48	10	expected	expect	VERB
admet-834	48	11	,	,	PUNCT
admet-834	48	12	that	that	SCONJ
admet-834	48	13	the	the	PRON
admet-834	48	14	larger	large	ADJ
admet-834	48	15	the	the	DET
admet-834	48	16	psa	psa	NOUN
admet-834	48	17	,	,	PUNCT
admet-834	48	18	the	the	DET
admet-834	48	19	more	more	ADV
admet-834	48	20	soluble	soluble	ADJ
admet-834	48	21	the	the	DET
admet-834	48	22	drug	drug	NOUN
admet-834	48	23	.	.	PUNCT
admet-834	49	1	notably	notably	ADV
admet-834	49	2	,	,	PUNCT
admet-834	49	3	only	only	ADV
admet-834	49	4	a	a	DET
admet-834	49	5	small	small	ADJ
admet-834	49	6	difference	difference	NOUN
admet-834	49	7	in	in	ADP
admet-834	49	8	the	the	DET
admet-834	49	9	quality	quality	NOUN
admet-834	49	10	of	of	ADP
admet-834	49	11	the	the	DET
admet-834	49	12	regression	regression	NOUN
admet-834	49	13	model	model	NOUN
admet-834	49	14	was	be	AUX
admet-834	49	15	obtained	obtain	VERB
admet-834	49	16	when	when	SCONJ
admet-834	49	17	the	the	DET
admet-834	49	18	minimum	minimum	ADJ
admet-834	49	19	molecular	molecular	ADJ
admet-834	49	20	3d	3d	NOUN
admet-834	49	21	-	-	PUNCT
admet-834	49	22	psa	psa	NOUN
admet-834	49	23	was	be	AUX
admet-834	49	24	used	use	VERB
admet-834	49	25	instead	instead	ADV
admet-834	49	26	of	of	ADP
admet-834	49	27	the	the	DET
admet-834	49	28	max	max	PROPN
admet-834	49	29	m	m	PROPN
admet-834	49	30	3d	3d	NOUN
admet-834	49	31	-	-	PUNCT
admet-834	49	32	psa	psa	NOUN
admet-834	49	33	.	.	PUNCT
admet-834	50	1	this	this	DET
admet-834	50	2	finding	finding	NOUN
admet-834	50	3	,	,	PUNCT
admet-834	50	4	together	together	ADV
admet-834	50	5	with	with	ADP
admet-834	50	6	the	the	DET
admet-834	50	7	observation	observation	NOUN
admet-834	50	8	that	that	SCONJ
admet-834	50	9	use	use	NOUN
admet-834	50	10	of	of	ADP
admet-834	50	11	solvent	solvent	ADJ
admet-834	50	12	accessible	accessible	ADJ
admet-834	50	13	3d	3d	PROPN
admet-834	50	14	psa	psa	NOUN
admet-834	50	15	provided	provide	VERB
admet-834	50	16	inferior	inferior	ADJ
admet-834	50	17	models	model	NOUN
admet-834	50	18	,	,	PUNCT
admet-834	50	19	suggests	suggest	VERB
admet-834	50	20	that	that	SCONJ
admet-834	50	21	the	the	DET
admet-834	50	22	overall	overall	ADJ
admet-834	50	23	polarity	polarity	NOUN
admet-834	50	24	of	of	ADP
admet-834	50	25	the	the	DET
admet-834	50	26	molecule	molecule	NOUN
admet-834	50	27	,	,	PUNCT
admet-834	50	28	originating	originate	VERB
admet-834	50	29	from	from	ADP
admet-834	50	30	sampling	sample	VERB
admet-834	50	31	of	of	ADP
admet-834	50	32	multiple	multiple	ADJ
admet-834	50	33	aqueous	aqueous	ADJ
admet-834	50	34	conformations	conformation	NOUN
admet-834	50	35	,	,	PUNCT
admet-834	50	36	is	be	AUX
admet-834	50	37	the	the	DET
admet-834	50	38	most	most	ADV
admet-834	50	39	predictive	predictive	ADJ
admet-834	50	40	for	for	ADP
admet-834	50	41	solubility	solubility	NOUN
admet-834	50	42	.	.	PUNCT
admet-834	51	1	solubility	solubility	NOUN
admet-834	51	2	was	be	AUX
admet-834	51	3	also	also	ADV
admet-834	51	4	very	very	ADV
admet-834	51	5	well	well	ADV
admet-834	51	6	modelled	model	VERB
admet-834	51	7	by	by	ADP
admet-834	51	8	experimental	experimental	ADJ
admet-834	51	9	lipophilicity	lipophilicity	NOUN
admet-834	51	10	(	(	PUNCT
admet-834	51	11	i.e.	i.e.	X
admet-834	51	12	log	log	NOUN
admet-834	51	13	d7.4	d7.4	NUM
admet-834	51	14	)	)	PUNCT
admet-834	51	15	since	since	SCONJ
admet-834	51	16	the	the	DET
admet-834	51	17	correlation	correlation	NOUN
admet-834	51	18	between	between	ADP
admet-834	51	19	log	log	PROPN
admet-834	51	20	s	s	PART
admet-834	51	21	and	and	CCONJ
admet-834	51	22	log	log	PROPN
admet-834	51	23	d7.4	d7.4	VERB
admet-834	51	24	had	have	VERB
admet-834	51	25	r	r	NOUN
admet-834	51	26	2	2	NUM
admet-834	51	27	=	=	SYM
admet-834	51	28	0.82	0.82	NUM
admet-834	51	29	.	.	PUNCT
admet-834	52	1	however	however	ADV
admet-834	52	2	,	,	PUNCT
admet-834	52	3	the	the	DET
admet-834	52	4	relationship	relationship	NOUN
admet-834	52	5	between	between	ADP
admet-834	52	6	solubility	solubility	NOUN
admet-834	52	7	and	and	CCONJ
admet-834	52	8	calculated	calculate	VERB
admet-834	52	9	lipophilicity	lipophilicity	NOUN
admet-834	52	10	was	be	AUX
admet-834	52	11	not	not	PART
admet-834	52	12	sought	seek	VERB
admet-834	52	13	.	.	PUNCT
admet-834	53	1	very	very	ADV
admet-834	53	2	recently	recently	ADV
admet-834	53	3	avdeef	avdeef	PROPN
admet-834	53	4	and	and	CCONJ
admet-834	53	5	kansy	kansy	PROPN
admet-834	53	6	investigated	investigate	VERB
admet-834	53	7	to	to	ADP
admet-834	53	8	what	what	DET
admet-834	53	9	extent	extent	NOUN
admet-834	53	10	the	the	DET
admet-834	53	11	solubilities	solubility	NOUN
admet-834	53	12	of	of	ADP
admet-834	53	13	small	small	ADJ
admet-834	53	14	,	,	PUNCT
admet-834	53	15	ro5	ro5	ADJ
admet-834	53	16	-	-	PUNCT
admet-834	53	17	compliant	compliant	ADJ
admet-834	53	18	molecules	molecule	NOUN
admet-834	53	19	can	can	AUX
admet-834	53	20	be	be	AUX
admet-834	53	21	used	use	VERB
admet-834	53	22	to	to	PART
admet-834	53	23	predict	predict	VERB
admet-834	53	24	the	the	DET
admet-834	53	25	intrinsic	intrinsic	ADJ
admet-834	53	26	aqueous	aqueous	ADJ
admet-834	53	27	solubility	solubility	NOUN
admet-834	53	28	of	of	ADP
admet-834	53	29	large	large	ADJ
admet-834	53	30	molecules	molecule	NOUN
admet-834	53	31	in	in	ADP
admet-834	53	32	the	the	DET
admet-834	53	33	bro5	bro5	NOUN
admet-834	53	34	chemical	chemical	NOUN
admet-834	53	35	space	space	NOUN
admet-834	54	1	[	[	X
admet-834	54	2	16	16	NUM
admet-834	54	3	]	]	PUNCT
admet-834	54	4	.	.	PUNCT
admet-834	55	1	three	three	NUM
admet-834	55	2	solubility	solubility	NOUN
admet-834	55	3	models	model	NOUN
admet-834	55	4	published	publish	VERB
admet-834	55	5	for	for	ADP
admet-834	55	6	ro5	ro5	ADJ
admet-834	55	7	compliant	compliant	ADJ
admet-834	55	8	molecules	molecule	NOUN
admet-834	55	9	[	[	X
admet-834	55	10	4	4	NUM
admet-834	55	11	]	]	PUNCT
admet-834	55	12	were	be	AUX
admet-834	55	13	used	use	VERB
admet-834	55	14	to	to	PART
admet-834	55	15	predict	predict	VERB
admet-834	55	16	the	the	DET
admet-834	55	17	solubility	solubility	NOUN
admet-834	55	18	of	of	ADP
admet-834	55	19	a	a	DET
admet-834	55	20	set	set	NOUN
admet-834	55	21	of	of	ADP
admet-834	55	22	31	31	NUM
admet-834	55	23	bro5	bro5	NOUN
admet-834	55	24	compounds	compound	NOUN
admet-834	55	25	,	,	PUNCT
admet-834	55	26	for	for	ADP
admet-834	55	27	which	which	PRON
admet-834	55	28	carefully	carefully	ADV
admet-834	55	29	curated	curate	VERB
admet-834	55	30	log	log	NOUN
admet-834	55	31	s0	s0	PROPN
admet-834	55	32	values	value	NOUN
admet-834	55	33	have	have	AUX
admet-834	55	34	been	be	AUX
admet-834	55	35	reported	report	VERB
admet-834	55	36	.	.	PUNCT
admet-834	56	1	the	the	DET
admet-834	56	2	gse	gse	PROPN
admet-834	56	3	and	and	CCONJ
admet-834	56	4	the	the	DET
admet-834	56	5	abraham	abraham	PROPN
admet-834	56	6	solvation	solvation	NOUN
admet-834	56	7	equation	equation	NOUN
admet-834	56	8	failed	fail	VERB
admet-834	56	9	to	to	PART
admet-834	56	10	predict	predict	VERB
admet-834	56	11	the	the	DET
admet-834	56	12	solubility	solubility	NOUN
admet-834	56	13	of	of	ADP
admet-834	56	14	the	the	DET
admet-834	56	15	larger	large	ADJ
admet-834	56	16	compounds	compound	NOUN
admet-834	56	17	in	in	ADP
admet-834	56	18	bro5	bro5	NOUN
admet-834	56	19	space	space	NOUN
admet-834	56	20	,	,	PUNCT
admet-834	56	21	whereas	whereas	SCONJ
admet-834	56	22	the	the	DET
admet-834	56	23	random	random	ADJ
admet-834	56	24	forest	forest	NOUN
admet-834	56	25	regression	regression	NOUN
admet-834	56	26	(	(	PUNCT
admet-834	56	27	rfr	rfr	PROPN
admet-834	56	28	)	)	PUNCT
admet-834	56	29	method	method	NOUN
admet-834	56	30	provided	provide	VERB
admet-834	56	31	better	well	ADJ
admet-834	56	32	results	result	NOUN
admet-834	56	33	.	.	PUNCT
admet-834	57	1	the	the	DET
admet-834	57	2	three	three	NUM
admet-834	57	3	methods	method	NOUN
admet-834	57	4	differ	differ	VERB
admet-834	57	5	in	in	ADP
admet-834	57	6	the	the	DET
admet-834	57	7	applied	apply	VERB
admet-834	57	8	algorithm	algorithm	NOUN
admet-834	57	9	,	,	PUNCT
admet-834	57	10	but	but	CCONJ
admet-834	57	11	also	also	ADV
admet-834	57	12	in	in	ADP
admet-834	57	13	the	the	DET
admet-834	57	14	number	number	NOUN
admet-834	57	15	of	of	ADP
admet-834	57	16	descriptors	descriptor	NOUN
admet-834	57	17	.	.	PUNCT
admet-834	58	1	three	three	NUM
admet-834	58	2	were	be	AUX
admet-834	58	3	used	use	VERB
admet-834	58	4	in	in	ADP
admet-834	58	5	the	the	DET
admet-834	58	6	gse	gse	PROPN
admet-834	58	7	,	,	PUNCT
admet-834	58	8	five	five	NUM
admet-834	58	9	or	or	CCONJ
admet-834	58	10	six	six	NUM
admet-834	58	11	in	in	ADP
admet-834	58	12	the	the	DET
admet-834	58	13	abraham	abraham	PROPN
admet-834	58	14	solvation	solvation	NOUN
admet-834	58	15	equation	equation	NOUN
admet-834	58	16	and	and	CCONJ
admet-834	58	17	about	about	ADV
admet-834	58	18	200	200	NUM
admet-834	58	19	in	in	ADP
admet-834	58	20	rfr	rfr	PROPN
admet-834	58	21	.	.	PUNCT
admet-834	59	1	notably	notably	ADV
admet-834	59	2	,	,	PUNCT
admet-834	59	3	3d	3d	PROPN
admet-834	59	4	structural	structural	ADJ
admet-834	59	5	information	information	NOUN
admet-834	59	6	was	be	AUX
admet-834	59	7	not	not	PART
admet-834	59	8	used	use	VERB
admet-834	59	9	,	,	PUNCT
admet-834	59	10	but	but	CCONJ
admet-834	59	11	the	the	DET
admet-834	59	12	authors	author	NOUN
admet-834	59	13	suggest	suggest	VERB
admet-834	59	14	that	that	SCONJ
admet-834	59	15	the	the	DET
admet-834	59	16	use	use	NOUN
admet-834	59	17	of	of	ADP
admet-834	59	18	3d	3d	PROPN
admet-834	59	19	descriptors	descriptor	NOUN
admet-834	59	20	(	(	PUNCT
admet-834	59	21	e.g.	e.g.	ADV
admet-834	59	22	lipophilicity	lipophilicity	NOUN
admet-834	59	23	)	)	PUNCT
admet-834	59	24	could	could	AUX
admet-834	59	25	significantly	significantly	ADV
admet-834	59	26	improve	improve	VERB
admet-834	59	27	predictions	prediction	NOUN
admet-834	59	28	,	,	PUNCT
admet-834	59	29	since	since	SCONJ
admet-834	59	30	flexibility	flexibility	NOUN
admet-834	59	31	and	and	CCONJ
admet-834	59	32	conformational	conformational	ADJ
admet-834	59	33	preferences	preference	NOUN
admet-834	59	34	can	can	AUX
admet-834	59	35	be	be	AUX
admet-834	59	36	expected	expect	VERB
admet-834	59	37	to	to	PART
admet-834	59	38	be	be	AUX
admet-834	59	39	more	more	ADV
admet-834	59	40	important	important	ADJ
admet-834	59	41	for	for	ADP
admet-834	59	42	big	big	ADJ
admet-834	59	43	than	than	ADP
admet-834	59	44	for	for	ADP
admet-834	59	45	small	small	ADJ
admet-834	59	46	molecules	molecule	NOUN
admet-834	59	47	.	.	PUNCT
admet-834	60	1	cyclic	cyclic	ADJ
admet-834	60	2	peptides	peptide	NOUN
admet-834	60	3	are	be	AUX
admet-834	60	4	useful	useful	ADJ
admet-834	60	5	model	model	NOUN
admet-834	60	6	systems	system	NOUN
admet-834	60	7	for	for	ADP
admet-834	60	8	mapping	mapping	NOUN
admet-834	60	9	solubility	solubility	NOUN
admet-834	60	10	in	in	ADP
admet-834	60	11	the	the	DET
admet-834	60	12	bro5	bro5	NOUN
admet-834	60	13	chemical	chemical	NOUN
admet-834	60	14	space	space	NOUN
admet-834	60	15	,	,	PUNCT
admet-834	60	16	and	and	CCONJ
admet-834	60	17	also	also	ADV
admet-834	60	18	of	of	ADP
admet-834	60	19	major	major	ADJ
admet-834	60	20	interest	interest	NOUN
admet-834	60	21	as	as	SCONJ
admet-834	60	22	leads	lead	VERB
admet-834	60	23	on	on	ADP
admet-834	60	24	drug	drug	NOUN
admet-834	60	25	discovery	discovery	NOUN
admet-834	60	26	projects	project	NOUN
admet-834	60	27	.	.	PUNCT
admet-834	61	1	qualitative	qualitative	ADJ
admet-834	61	2	structure	structure	NOUN
admet-834	61	3	-	-	PUNCT
admet-834	61	4	solubility	solubility	NOUN
admet-834	61	5	relationships	relationship	NOUN
admet-834	61	6	have	have	AUX
admet-834	61	7	been	be	AUX
admet-834	61	8	reported	report	VERB
admet-834	61	9	for	for	ADP
admet-834	61	10	cyclic	cyclic	ADJ
admet-834	61	11	peptides	peptide	NOUN
admet-834	61	12	,	,	PUNCT
admet-834	61	13	but	but	CCONJ
admet-834	61	14	to	to	ADP
admet-834	61	15	the	the	DET
admet-834	61	16	best	good	ADJ
admet-834	61	17	of	of	ADP
admet-834	61	18	our	our	PRON
admet-834	61	19	ability	ability	NOUN
admet-834	61	20	we	we	PRON
admet-834	61	21	have	have	AUX
admet-834	61	22	not	not	PART
admet-834	61	23	found	find	VERB
admet-834	61	24	any	any	DET
admet-834	61	25	specific	specific	ADJ
admet-834	61	26	quantitative	quantitative	ADJ
admet-834	61	27	models	model	NOUN
admet-834	61	28	.	.	PUNCT
admet-834	62	1	for	for	ADP
admet-834	62	2	instance	instance	NOUN
admet-834	62	3	,	,	PUNCT
admet-834	62	4	lokey	lokey	PROPN
admet-834	62	5	and	and	CCONJ
admet-834	62	6	co	co	NOUN
admet-834	62	7	-	-	NOUN
admet-834	62	8	workers	worker	NOUN
admet-834	62	9	reported	report	VERB
admet-834	62	10	that	that	SCONJ
admet-834	62	11	small	small	ADJ
admet-834	62	12	variations	variation	NOUN
admet-834	62	13	in	in	ADP
admet-834	62	14	the	the	DET
admet-834	62	15	side	side	NOUN
admet-834	62	16	chains	chain	NOUN
admet-834	62	17	of	of	ADP
admet-834	62	18	synthetic	synthetic	ADJ
admet-834	62	19	analogues	analogue	NOUN
admet-834	62	20	of	of	ADP
admet-834	62	21	the	the	DET
admet-834	62	22	cyclic	cyclic	ADJ
admet-834	62	23	peptide	peptide	NOUN
admet-834	62	24	natural	natural	ADJ
admet-834	62	25	product	product	NOUN
admet-834	62	26	sanguinamide	sanguinamide	NOUN
admet-834	62	27	a	a	PRON
admet-834	62	28	had	have	VERB
admet-834	62	29	a	a	DET
admet-834	62	30	large	large	ADJ
admet-834	62	31	effect	effect	NOUN
admet-834	62	32	on	on	ADP
admet-834	62	33	their	their	PRON
admet-834	62	34	aqueous	aqueous	ADJ
admet-834	62	35	solubility	solubility	NOUN
admet-834	62	36	[	[	X
admet-834	62	37	17	17	NUM
admet-834	62	38	]	]	PUNCT
admet-834	62	39	.	.	PUNCT
admet-834	63	1	interestingly	interestingly	ADV
admet-834	63	2	,	,	PUNCT
admet-834	63	3	in	in	ADP
admet-834	63	4	depth	depth	NOUN
admet-834	63	5	studies	study	NOUN
admet-834	63	6	of	of	ADP
admet-834	63	7	three	three	NUM
admet-834	63	8	of	of	ADP
admet-834	63	9	the	the	DET
admet-834	63	10	cyclic	cyclic	ADJ
admet-834	63	11	peptides	peptide	NOUN
admet-834	63	12	revealed	reveal	VERB
admet-834	63	13	that	that	SCONJ
admet-834	63	14	the	the	DET
admet-834	63	15	one	one	NOUN
admet-834	63	16	that	that	PRON
admet-834	63	17	displayed	display	VERB
admet-834	63	18	conformational	conformational	ADJ
admet-834	63	19	flexibility	flexibility	NOUN
admet-834	63	20	had	have	VERB
admet-834	63	21	chameleon	chameleon	NOUN
admet-834	63	22	-	-	PUNCT
admet-834	63	23	like	like	ADJ
admet-834	63	24	behaviour	behaviour	NOUN
admet-834	63	25	resulting	result	VERB
admet-834	63	26	in	in	ADP
admet-834	63	27	high	high	ADJ
admet-834	63	28	solubility	solubility	NOUN
admet-834	63	29	and	and	CCONJ
admet-834	63	30	cell	cell	NOUN
admet-834	63	31	permeability	permeability	NOUN
admet-834	63	32	,	,	PUNCT
admet-834	63	33	where	where	SCONJ
admet-834	63	34	two	two	NUM
admet-834	63	35	rigid	rigid	ADJ
admet-834	63	36	analogues	analogue	NOUN
admet-834	63	37	had	have	VERB
admet-834	63	38	low	low	ADJ
admet-834	63	39	solubility	solubility	NOUN
admet-834	63	40	but	but	CCONJ
admet-834	63	41	retained	retain	VERB
admet-834	63	42	the	the	DET
admet-834	63	43	high	high	ADJ
admet-834	63	44	permeability	permeability	NOUN
admet-834	63	45	.	.	PUNCT
admet-834	64	1	another	another	DET
admet-834	64	2	paper	paper	NOUN
admet-834	64	3	from	from	ADP
admet-834	64	4	the	the	DET
admet-834	64	5	same	same	ADJ
admet-834	64	6	group	group	NOUN
admet-834	64	7	further	far	ADV
admet-834	64	8	exemplified	exemplify	VERB
admet-834	64	9	the	the	DET
admet-834	64	10	importance	importance	NOUN
admet-834	64	11	of	of	ADP
admet-834	64	12	conformational	conformational	ADJ
admet-834	64	13	flexibility	flexibility	NOUN
admet-834	64	14	and	and	CCONJ
admet-834	64	15	chameleon	chameleon	NOUN
admet-834	64	16	-	-	PUNCT
admet-834	64	17	like	like	ADJ
admet-834	64	18	behaviour	behaviour	NOUN
admet-834	64	19	for	for	ADP
admet-834	64	20	conveying	convey	VERB
admet-834	64	21	high	high	ADJ
admet-834	64	22	solubility	solubility	NOUN
admet-834	64	23	and	and	CCONJ
admet-834	64	24	permeability	permeability	NOUN
admet-834	64	25	of	of	ADP
admet-834	64	26	cyclic	cyclic	ADJ
admet-834	64	27	peptides	peptide	NOUN
admet-834	64	28	from	from	ADP
admet-834	64	29	the	the	DET
admet-834	64	30	phepropeptin	phepropeptin	NOUN
admet-834	64	31	and	and	CCONJ
admet-834	64	32	epiphepropeptin	epiphepropeptin	PROPN
admet-834	64	33	series	series	PROPN
admet-834	64	34	[	[	X
admet-834	64	35	18	18	NUM
admet-834	64	36	]	]	PUNCT
admet-834	64	37	.	.	PUNCT
admet-834	65	1	overall	overall	ADV
admet-834	65	2	,	,	PUNCT
admet-834	65	3	these	these	DET
admet-834	65	4	studies	study	NOUN
admet-834	65	5	suggest	suggest	VERB
admet-834	65	6	that	that	SCONJ
admet-834	65	7	flexibility	flexibility	NOUN
admet-834	65	8	and	and	CCONJ
admet-834	65	9	conformational	conformational	ADJ
admet-834	65	10	preferences	preference	NOUN
admet-834	65	11	should	should	AUX
admet-834	65	12	be	be	AUX
admet-834	65	13	included	include	VERB
admet-834	65	14	in	in	ADP
admet-834	65	15	the	the	DET
admet-834	65	16	prediction	prediction	NOUN
admet-834	65	17	of	of	ADP
admet-834	65	18	the	the	DET
admet-834	65	19	solubility	solubility	NOUN
admet-834	65	20	of	of	ADP
admet-834	65	21	cyclic	cyclic	ADJ
admet-834	65	22	peptides	peptide	NOUN
admet-834	65	23	,	,	PUNCT
admet-834	65	24	but	but	CCONJ
admet-834	65	25	a	a	DET
admet-834	65	26	more	more	ADV
admet-834	65	27	general	general	ADJ
admet-834	65	28	approach	approach	NOUN
admet-834	65	29	on	on	ADP
admet-834	65	30	how	how	SCONJ
admet-834	65	31	to	to	PART
admet-834	65	32	do	do	AUX
admet-834	65	33	this	this	PRON
admet-834	65	34	in	in	ADP
admet-834	65	35	practice	practice	NOUN
admet-834	65	36	still	still	ADV
admet-834	65	37	remains	remain	VERB
admet-834	65	38	to	to	PART
admet-834	65	39	be	be	AUX
admet-834	65	40	described	describe	VERB
admet-834	65	41	.	.	PUNCT
admet-834	66	1	solubility	solubility	NOUN
admet-834	66	2	models	model	NOUN
admet-834	66	3	for	for	ADP
admet-834	66	4	a	a	DET
admet-834	66	5	small	small	ADJ
admet-834	66	6	set	set	NOUN
admet-834	66	7	of	of	ADP
admet-834	66	8	bro5	bro5	NOUN
admet-834	66	9	drugs	drug	NOUN
admet-834	66	10	we	we	PRON
admet-834	66	11	investigated	investigate	VERB
admet-834	66	12	additional	additional	ADJ
admet-834	66	13	methods	method	NOUN
admet-834	66	14	to	to	PART
admet-834	66	15	model	model	VERB
admet-834	66	16	solubility	solubility	NOUN
admet-834	66	17	for	for	ADP
admet-834	66	18	10	10	NUM
admet-834	66	19	of	of	ADP
admet-834	66	20	the	the	DET
admet-834	66	21	11	11	NUM
admet-834	66	22	drugs	drug	NOUN
admet-834	66	23	studied	study	VERB
admet-834	66	24	earlier	early	ADV
admet-834	66	25	by	by	ADP
admet-834	66	26	us	we	PRON
admet-834	66	27	(	(	PUNCT
admet-834	66	28	rifampicin	rifampicin	VERB
admet-834	66	29	was	be	AUX
admet-834	66	30	excluded	exclude	VERB
admet-834	66	31	because	because	SCONJ
admet-834	66	32	of	of	ADP
admet-834	66	33	its	its	PRON
admet-834	66	34	zwitterionic	zwitterionic	ADJ
admet-834	66	35	nature	nature	NOUN
admet-834	66	36	)	)	PUNCT
admet-834	67	1	[	[	X
admet-834	67	2	12	12	NUM
admet-834	67	3	]	]	PUNCT
admet-834	67	4	.	.	PUNCT
admet-834	68	1	as	as	SCONJ
admet-834	68	2	lipophilicity	lipophilicity	NOUN
admet-834	68	3	is	be	AUX
admet-834	68	4	one	one	NUM
admet-834	68	5	of	of	ADP
admet-834	68	6	the	the	DET
admet-834	68	7	three	three	NUM
admet-834	68	8	major	major	ADJ
admet-834	68	9	determinants	determinant	NOUN
admet-834	68	10	of	of	ADP
admet-834	68	11	solubility	solubility	NOUN
admet-834	68	12	according	accord	VERB
admet-834	68	13	to	to	ADP
admet-834	68	14	the	the	DET
admet-834	68	15	gse	gse	PROPN
admet-834	68	16	,	,	PUNCT
admet-834	68	17	and	and	CCONJ
admet-834	68	18	as	as	SCONJ
admet-834	68	19	the	the	DET
admet-834	68	20	size	size	NOUN
admet-834	68	21	of	of	ADP
admet-834	68	22	these	these	DET
admet-834	68	23	10	10	NUM
admet-834	68	24	drugs	drug	NOUN
admet-834	68	25	does	do	AUX
admet-834	68	26	not	not	PART
admet-834	68	27	show	show	VERB
admet-834	68	28	a	a	DET
admet-834	68	29	large	large	ADJ
admet-834	68	30	variation	variation	NOUN
admet-834	68	31	(	(	PUNCT
admet-834	68	32	mw	mw	VERB
admet-834	68	33	671	671	NUM
admet-834	68	34	-	-	SYM
admet-834	68	35	837	837	NUM
admet-834	68	36	da	da	NOUN
admet-834	68	37	)	)	PUNCT
admet-834	68	38	,	,	PUNCT
admet-834	68	39	we	we	PRON
admet-834	68	40	focused	focus	VERB
admet-834	68	41	the	the	DET
admet-834	68	42	modelling	modelling	NOUN
admet-834	68	43	on	on	ADP
admet-834	68	44	log	log	PROPN
admet-834	68	45	p	p	NOUN
admet-834	68	46	and	and	CCONJ
admet-834	68	47	log	log	NOUN
admet-834	68	48	d	d	NOUN
admet-834	68	49	calculated	calculate	VERB
admet-834	68	50	by	by	ADP
admet-834	68	51	different	different	ADJ
admet-834	68	52	methods	method	NOUN
admet-834	68	53	(	(	PUNCT
admet-834	68	54	figure	figure	NOUN
admet-834	68	55	1	1	NUM
admet-834	68	56	,	,	PUNCT
admet-834	68	57	all	all	DET
admet-834	68	58	data	datum	NOUN
admet-834	68	59	are	be	AUX
admet-834	68	60	in	in	ADP
admet-834	68	61	table	table	NOUN
admet-834	68	62	s1	s1	NOUN
admet-834	68	63	)	)	PUNCT
admet-834	68	64	.	.	PUNCT
admet-834	69	1	mlogp	mlogp	PROPN
admet-834	69	2	,	,	PUNCT
admet-834	69	3	the	the	DET
admet-834	69	4	2d	2d	NUM
admet-834	69	5	lipophilicity	lipophilicity	NOUN
admet-834	69	6	descriptor	descriptor	NOUN
admet-834	69	7	implemented	implement	VERB
admet-834	69	8	in	in	ADP
admet-834	69	9	the	the	DET
admet-834	69	10	lipinski	lipinski	PROPN
admet-834	69	11	’s	’s	PART
admet-834	69	12	ro5	ro5	NOUN
admet-834	69	13	,	,	PUNCT
admet-834	69	14	provided	provide	VERB
admet-834	69	15	a	a	DET
admet-834	69	16	moderate	moderate	ADJ
admet-834	69	17	correlation	correlation	NOUN
admet-834	69	18	with	with	ADP
admet-834	69	19	log	log	PROPN
admet-834	69	20	s	s	PART
admet-834	69	21	(	(	PUNCT
admet-834	69	22	figure	figure	NOUN
admet-834	69	23	1a	1a	NOUN
admet-834	69	24	)	)	PUNCT
admet-834	69	25	.	.	PUNCT
admet-834	70	1	as	as	SCONJ
admet-834	70	2	expected	expect	VERB
admet-834	70	3	,	,	PUNCT
admet-834	70	4	significantly	significantly	ADV
admet-834	70	5	better	well	ADJ
admet-834	70	6	correlations	correlation	NOUN
admet-834	70	7	were	be	AUX
admet-834	70	8	obtained	obtain	VERB
admet-834	70	9	with	with	ADP
admet-834	70	10	log	log	NOUN
admet-834	70	11	d7.4	d7.4	VERB
admet-834	70	12	calculated	calculate	VERB
admet-834	70	13	by	by	ADP
admet-834	70	14	moka	moka	PROPN
admet-834	70	15	(	(	PUNCT
admet-834	70	16	www.moldiscovery.com	www.moldiscovery.com	NUM
admet-834	70	17	)	)	PUNCT
admet-834	70	18	and	and	CCONJ
admet-834	70	19	log	log	VERB
admet-834	70	20	d7.5	d7.5	PROPN
admet-834	70	21	from	from	ADP
admet-834	70	22	volsurf+	volsurf+	NOUN
admet-834	70	23	(	(	PUNCT
admet-834	70	24	vs+	vs+	PROPN
admet-834	70	25	,	,	PUNCT
admet-834	70	26	www.moldiscovery.com	www.moldiscovery.com	NUM
admet-834	70	27	)	)	PUNCT
admet-834	70	28	,	,	PUNCT
admet-834	70	29	highlighting	highlight	VERB
admet-834	70	30	the	the	DET
admet-834	70	31	importance	importance	NOUN
admet-834	70	32	of	of	ADP
admet-834	70	33	incorporating	incorporate	VERB
admet-834	70	34	the	the	DET
admet-834	70	35	charge	charge	NOUN
admet-834	70	36	of	of	ADP
admet-834	70	37	the	the	DET
admet-834	70	38	drug	drug	NOUN
admet-834	70	39	in	in	ADP
admet-834	70	40	the	the	DET
admet-834	70	41	https://dx.doi.org/10.5599/admet.834	https://dx.doi.org/10.5599/admet.834	ADJ
admet-834	70	42	http://www.moldiscovery.com/	http://www.moldiscovery.com/	NOUN
admet-834	70	43	http://www.moldiscovery.com/	http://www.moldiscovery.com/	NOUN
admet-834	70	44	giulia	giulia	PROPN
admet-834	70	45	caron	caron	PROPN
admet-834	70	46	et	et	PROPN
admet-834	70	47	al	al	PROPN
admet-834	70	48	.	.	PROPN
admet-834	70	49	admet	admet	PROPN
admet-834	70	50	&	&	CCONJ
admet-834	70	51	dmpk	dmpk	PROPN
admet-834	70	52	8(3	8(3	NUM
admet-834	70	53	)	)	PUNCT
admet-834	70	54	(	(	PUNCT
admet-834	70	55	2020	2020	NUM
admet-834	70	56	)	)	PUNCT
admet-834	70	57	207	207	NUM
admet-834	70	58	-	-	SYM
admet-834	70	59	214	214	NUM
admet-834	70	60	210	210	NUM
admet-834	70	61	models	model	NOUN
admet-834	70	62	(	(	PUNCT
admet-834	70	63	figures	figure	NOUN
admet-834	70	64	1b	1b	NUM
admet-834	70	65	and	and	CCONJ
admet-834	70	66	1c	1c	NOUN
admet-834	70	67	)	)	PUNCT
admet-834	70	68	.	.	PUNCT
admet-834	71	1	it	it	PRON
admet-834	71	2	is	be	AUX
admet-834	71	3	worth	worth	ADJ
admet-834	71	4	to	to	PART
admet-834	71	5	note	note	VERB
admet-834	71	6	that	that	SCONJ
admet-834	71	7	inclusion	inclusion	NOUN
admet-834	71	8	of	of	ADP
admet-834	71	9	3d	3d	NUM
admet-834	71	10	structural	structural	ADJ
admet-834	71	11	information	information	NOUN
admet-834	72	1	[	[	X
admet-834	72	2	log	log	NOUN
admet-834	72	3	d7.5	d7.5	PROPN
admet-834	72	4	(	(	PUNCT
admet-834	72	5	vs+	vs+	PROPN
admet-834	72	6	)	)	PUNCT
admet-834	72	7	]	]	PUNCT
admet-834	72	8	did	do	AUX
admet-834	72	9	not	not	PART
admet-834	72	10	significantly	significantly	ADV
admet-834	72	11	improve	improve	VERB
admet-834	72	12	the	the	DET
admet-834	72	13	statistical	statistical	ADJ
admet-834	72	14	significance	significance	NOUN
admet-834	72	15	of	of	ADP
admet-834	72	16	the	the	DET
admet-834	72	17	regression	regression	NOUN
admet-834	72	18	model	model	NOUN
admet-834	72	19	found	find	VERB
admet-834	72	20	with	with	ADP
admet-834	72	21	2d	2d	NUM
admet-834	72	22	log	log	NOUN
admet-834	73	1	d	d	PROPN
admet-834	73	2	[	[	X
admet-834	73	3	log	log	NOUN
admet-834	73	4	d7.4	d7.4	NUM
admet-834	73	5	(	(	PUNCT
admet-834	73	6	moka	moka	NOUN
admet-834	73	7	)	)	PUNCT
admet-834	73	8	]	]	PUNCT
admet-834	73	9	for	for	ADP
admet-834	73	10	this	this	DET
admet-834	73	11	set	set	NOUN
admet-834	73	12	of	of	ADP
admet-834	73	13	bro5	bro5	NOUN
admet-834	73	14	drugs	drug	NOUN
admet-834	73	15	.	.	PUNCT
admet-834	74	1	figure	figure	NOUN
admet-834	74	2	1	1	NUM
admet-834	74	3	.	.	PUNCT
admet-834	74	4	solubility	solubility	NOUN
admet-834	74	5	models	model	NOUN
admet-834	74	6	for	for	ADP
admet-834	74	7	a	a	DET
admet-834	74	8	dataset	dataset	NOUN
admet-834	74	9	of	of	ADP
admet-834	74	10	10	10	NUM
admet-834	74	11	drugs	drug	NOUN
admet-834	74	12	in	in	ADP
admet-834	74	13	bro5	bro5	NOUN
admet-834	74	14	space	space	NOUN
admet-834	74	15	.	.	PUNCT
admet-834	75	1	experimentally	experimentally	ADV
admet-834	75	2	determined	determine	VERB
admet-834	75	3	solubility	solubility	NOUN
admet-834	75	4	at	at	ADP
admet-834	75	5	ph	ph	PROPN
admet-834	75	6	7.4	7.4	NUM
admet-834	75	7	(	(	PUNCT
admet-834	75	8	log	log	NOUN
admet-834	75	9	s	s	PART
admet-834	75	10	)	)	PUNCT
admet-834	75	11	and	and	CCONJ
admet-834	75	12	its	its	PRON
admet-834	75	13	correlation	correlation	NOUN
admet-834	75	14	to	to	ADP
admet-834	75	15	(	(	PUNCT
admet-834	75	16	a	a	DET
admet-834	75	17	)	)	PUNCT
admet-834	75	18	mlogp	mlogp	NOUN
admet-834	75	19	,	,	PUNCT
admet-834	75	20	implemented	implement	VERB
admet-834	75	21	in	in	ADP
admet-834	75	22	the	the	DET
admet-834	75	23	ro5	ro5	NOUN
admet-834	75	24	,	,	PUNCT
admet-834	75	25	(	(	PUNCT
admet-834	75	26	b	b	X
admet-834	75	27	)	)	PUNCT
admet-834	75	28	log	log	NOUN
admet-834	75	29	d7.4	d7.4	VERB
admet-834	75	30	calculated	calculate	VERB
admet-834	75	31	in	in	ADP
admet-834	75	32	moka	moka	NOUN
admet-834	75	33	,	,	PUNCT
admet-834	75	34	(	(	PUNCT
admet-834	75	35	c	c	X
admet-834	75	36	)	)	PUNCT
admet-834	75	37	log	log	NOUN
admet-834	75	38	d7.5	d7.5	PROPN
admet-834	75	39	calculated	calculate	VERB
admet-834	75	40	using	use	VERB
admet-834	75	41	volsurf+	volsurf+	NOUN
admet-834	75	42	,	,	PUNCT
admet-834	75	43	and	and	CCONJ
admet-834	75	44	(	(	PUNCT
admet-834	75	45	d	d	X
admet-834	75	46	)	)	PUNCT
admet-834	75	47	log	log	NOUN
admet-834	75	48	s7.5	s7.5	NOUN
admet-834	75	49	calculated	calculate	VERB
admet-834	75	50	using	use	VERB
admet-834	75	51	volsurf+	volsurf+	NOUN
admet-834	75	52	.	.	PUNCT
admet-834	75	53	volsurf+	volsurf+	NOUN
admet-834	75	54	also	also	ADV
admet-834	75	55	allows	allow	VERB
admet-834	75	56	calculation	calculation	NOUN
admet-834	75	57	of	of	ADP
admet-834	75	58	log	log	NOUN
admet-834	75	59	s0	s0	PROPN
admet-834	75	60	and	and	CCONJ
admet-834	75	61	log	log	VERB
admet-834	75	62	s	s	PRON
admet-834	75	63	at	at	ADP
admet-834	75	64	different	different	ADJ
admet-834	75	65	ph	ph	ADJ
admet-834	75	66	values	value	NOUN
admet-834	75	67	.	.	PUNCT
admet-834	76	1	we	we	PRON
admet-834	76	2	predicted	predict	VERB
admet-834	76	3	log	log	NOUN
admet-834	76	4	s7.5	s7.5	PROPN
admet-834	76	5	(	(	PUNCT
admet-834	76	6	vs+	vs+	PROPN
admet-834	76	7	)	)	PUNCT
admet-834	76	8	based	base	VERB
admet-834	76	9	on	on	ADP
admet-834	76	10	3d	3d	NUM
admet-834	76	11	descriptors	descriptor	NOUN
admet-834	76	12	derived	derive	VERB
admet-834	76	13	from	from	ADP
admet-834	76	14	an	an	DET
admet-834	76	15	average	average	ADJ
admet-834	76	16	conformation	conformation	NOUN
admet-834	76	17	produced	produce	VERB
admet-834	76	18	by	by	ADP
admet-834	76	19	the	the	DET
admet-834	76	20	software	software	NOUN
admet-834	76	21	from	from	ADP
admet-834	76	22	the	the	DET
admet-834	76	23	smiles	smile	NOUN
admet-834	76	24	code	code	NOUN
admet-834	76	25	of	of	ADP
admet-834	76	26	each	each	PRON
admet-834	76	27	of	of	ADP
admet-834	76	28	the	the	DET
admet-834	76	29	10	10	NUM
admet-834	76	30	drugs	drug	NOUN
admet-834	76	31	.	.	PUNCT
admet-834	77	1	however	however	ADV
admet-834	77	2	,	,	PUNCT
admet-834	77	3	the	the	DET
admet-834	77	4	correlation	correlation	NOUN
admet-834	77	5	between	between	ADP
admet-834	77	6	log	log	PROPN
admet-834	77	7	s7.5	s7.5	PROPN
admet-834	77	8	(	(	PUNCT
admet-834	77	9	vs+	vs+	PROPN
admet-834	77	10	)	)	PUNCT
admet-834	77	11	and	and	CCONJ
admet-834	77	12	the	the	DET
admet-834	77	13	experimentally	experimentally	ADV
admet-834	77	14	determined	determine	VERB
admet-834	77	15	solubility	solubility	NOUN
admet-834	77	16	(	(	PUNCT
admet-834	77	17	figure	figure	NOUN
admet-834	77	18	1d	1d	NUM
admet-834	77	19	)	)	PUNCT
admet-834	77	20	was	be	AUX
admet-834	77	21	of	of	ADP
admet-834	77	22	lower	low	ADJ
admet-834	77	23	quality	quality	NOUN
admet-834	77	24	than	than	ADP
admet-834	77	25	those	those	PRON
admet-834	77	26	obtained	obtain	VERB
admet-834	77	27	with	with	ADP
admet-834	77	28	log	log	NOUN
admet-834	77	29	d	d	PROPN
admet-834	77	30	descriptors	descriptor	NOUN
admet-834	77	31	(	(	PUNCT
admet-834	77	32	figures	figure	NOUN
admet-834	77	33	1b	1b	NUM
admet-834	77	34	and	and	CCONJ
admet-834	77	35	1c	1c	NOUN
admet-834	77	36	)	)	PUNCT
admet-834	77	37	.	.	PUNCT
admet-834	78	1	besides	besides	SCONJ
admet-834	78	2	volsurf+	volsurf+	VERB
admet-834	78	3	some	some	DET
admet-834	78	4	other	other	ADJ
admet-834	78	5	in	in	ADP
admet-834	78	6	silico	silico	NOUN
admet-834	78	7	tools	tool	NOUN
admet-834	78	8	apply	apply	VERB
admet-834	78	9	2d	2d	NUM
admet-834	78	10	models	model	NOUN
admet-834	78	11	to	to	ADP
admet-834	78	12	the	the	DET
admet-834	78	13	prediction	prediction	NOUN
admet-834	78	14	of	of	ADP
admet-834	78	15	solubility	solubility	NOUN
admet-834	78	16	from	from	ADP
admet-834	78	17	smiles	smile	NOUN
admet-834	78	18	codes	code	NOUN
admet-834	78	19	.	.	PUNCT
admet-834	79	1	most	most	ADJ
admet-834	79	2	if	if	SCONJ
admet-834	79	3	not	not	PART
admet-834	79	4	all	all	PRON
admet-834	79	5	of	of	ADP
admet-834	79	6	them	they	PRON
admet-834	79	7	have	have	AUX
admet-834	79	8	been	be	AUX
admet-834	79	9	set	set	VERB
admet-834	79	10	-	-	PUNCT
admet-834	79	11	up	up	ADP
admet-834	79	12	using	use	VERB
admet-834	79	13	datasets	dataset	NOUN
admet-834	79	14	of	of	ADP
admet-834	79	15	small	small	ADJ
admet-834	79	16	molecules	molecule	NOUN
admet-834	79	17	having	have	VERB
admet-834	79	18	solubility	solubility	NOUN
admet-834	79	19	values	value	NOUN
admet-834	79	20	curated	curate	VERB
admet-834	79	21	at	at	ADP
admet-834	79	22	different	different	ADJ
admet-834	79	23	levels	level	NOUN
admet-834	79	24	of	of	ADP
admet-834	79	25	quality	quality	NOUN
admet-834	79	26	.	.	PUNCT
admet-834	80	1	nevertheless	nevertheless	ADV
admet-834	80	2	,	,	PUNCT
admet-834	80	3	considering	consider	VERB
admet-834	80	4	the	the	DET
admet-834	80	5	free	free	ADJ
admet-834	80	6	availability	availability	NOUN
admet-834	80	7	and	and	CCONJ
admet-834	80	8	user	user	NOUN
admet-834	80	9	-	-	PUNCT
admet-834	80	10	friendly	friendly	ADJ
admet-834	80	11	interfaces	interface	NOUN
admet-834	80	12	we	we	PRON
admet-834	80	13	decided	decide	VERB
admet-834	80	14	to	to	PART
admet-834	80	15	evaluate	evaluate	VERB
admet-834	80	16	them	they	PRON
admet-834	80	17	in	in	ADP
admet-834	80	18	the	the	DET
admet-834	80	19	bro5	bro5	NOUN
admet-834	80	20	chemical	chemical	NOUN
admet-834	80	21	space	space	NOUN
admet-834	80	22	.	.	PUNCT
admet-834	81	1	the	the	DET
admet-834	81	2	smiles	smile	NOUN
admet-834	81	3	codes	code	NOUN
admet-834	81	4	of	of	ADP
admet-834	81	5	the	the	DET
admet-834	81	6	10	10	NUM
admet-834	81	7	drugs	drug	NOUN
admet-834	81	8	were	be	AUX
admet-834	81	9	therefore	therefore	ADV
admet-834	81	10	submitted	submit	VERB
admet-834	81	11	to	to	PART
admet-834	81	12	admetsar	admetsar	ADJ
admet-834	81	13	(	(	PUNCT
admet-834	81	14	http://lmmd.ecust.edu.cn/admetsar2/	http://lmmd.ecust.edu.cn/admetsar2/	NUM
admet-834	81	15	)	)	PUNCT
admet-834	81	16	,	,	PUNCT
admet-834	81	17	admetlab	admetlab	NOUN
admet-834	81	18	(	(	PUNCT
admet-834	81	19	http://admet.scbdd.com/calcpre/index/	http://admet.scbdd.com/calcpre/index/	PROPN
admet-834	81	20	)	)	PUNCT
admet-834	81	21	,	,	PUNCT
admet-834	81	22	pkcsm	pkcsm	NOUN
admet-834	81	23	(	(	PUNCT
admet-834	81	24	http://biosig.unimelb.edu.au/pkcsm	http://biosig.unimelb.edu.au/pkcsm	NUM
admet-834	81	25	)	)	PUNCT
admet-834	81	26	and	and	CCONJ
admet-834	81	27	marvin	marvin	PROPN
admet-834	81	28	sketch	sketch	PROPN
admet-834	81	29	(	(	PUNCT
admet-834	81	30	https://chemaxon.com/products/marvin	https://chemaxon.com/products/marvin	NOUN
admet-834	81	31	)	)	PUNCT
admet-834	81	32	.	.	PUNCT
admet-834	82	1	notably	notably	ADV
admet-834	82	2	,	,	PUNCT
admet-834	82	3	only	only	ADV
admet-834	82	4	log	log	PROPN
admet-834	82	5	s	s	PRON
admet-834	82	6	calculated	calculate	VERB
admet-834	82	7	with	with	ADP
admet-834	82	8	marvin	marvin	PROPN
admet-834	82	9	sketch	sketch	PROPN
admet-834	82	10	provided	provide	VERB
admet-834	82	11	a	a	DET
admet-834	82	12	good	good	ADJ
admet-834	82	13	linear	linear	NOUN
admet-834	82	14	relationship	relationship	NOUN
admet-834	82	15	with	with	ADP
admet-834	82	16	the	the	DET
admet-834	82	17	experimental	experimental	ADJ
admet-834	82	18	data	datum	NOUN
admet-834	82	19	(	(	PUNCT
admet-834	82	20	r2=0.81	r2=0.81	NOUN
admet-834	82	21	with	with	ADP
admet-834	82	22	log	log	PROPN
admet-834	82	23	s	s	PROPN
admet-834	82	24	,	,	PUNCT
admet-834	82	25	0.59	0.59	NUM
admet-834	82	26	with	with	ADP
admet-834	82	27	log	log	NOUN
admet-834	82	28	s0	s0	PROPN
admet-834	82	29	;	;	PUNCT
admet-834	82	30	all	all	DET
admet-834	82	31	the	the	DET
admet-834	82	32	data	datum	NOUN
admet-834	82	33	are	be	AUX
admet-834	82	34	in	in	ADP
admet-834	82	35	table	table	NOUN
admet-834	82	36	s2	s2	PROPN
admet-834	82	37	)	)	PUNCT
admet-834	82	38	.	.	PUNCT
admet-834	83	1	however	however	ADV
admet-834	83	2	,	,	PUNCT
admet-834	83	3	the	the	DET
admet-834	83	4	slope	slope	NOUN
admet-834	83	5	and	and	CCONJ
admet-834	83	6	the	the	DET
admet-834	83	7	intercept	intercept	NOUN
admet-834	83	8	were	be	AUX
admet-834	83	9	significantly	significantly	ADV
admet-834	83	10	different	different	ADJ
admet-834	83	11	from	from	ADP
admet-834	83	12	1	1	NUM
admet-834	83	13	and	and	CCONJ
admet-834	83	14	0	0	NUM
admet-834	83	15	(	(	PUNCT
admet-834	83	16	0.42	0.42	NUM
admet-834	83	17	and	and	CCONJ
admet-834	83	18	-2.61	-2.61	NOUN
admet-834	83	19	,	,	PUNCT
admet-834	83	20	respectively	respectively	ADV
admet-834	83	21	)	)	PUNCT
admet-834	83	22	and	and	CCONJ
admet-834	83	23	thus	thus	ADV
admet-834	83	24	the	the	DET
admet-834	83	25	predicted	predict	VERB
admet-834	83	26	values	value	NOUN
admet-834	83	27	are	be	AUX
admet-834	83	28	not	not	PART
admet-834	83	29	close	close	ADJ
admet-834	83	30	to	to	ADP
admet-834	83	31	the	the	DET
admet-834	83	32	experimental	experimental	ADJ
admet-834	83	33	ones	one	NOUN
admet-834	83	34	.	.	PUNCT
admet-834	84	1	a	a	DET
admet-834	84	2	solubility	solubility	NOUN
admet-834	84	3	classification	classification	NOUN
admet-834	84	4	model	model	NOUN
admet-834	84	5	for	for	ADP
admet-834	84	6	a	a	DET
admet-834	84	7	set	set	NOUN
admet-834	84	8	of	of	ADP
admet-834	84	9	structurally	structurally	ADV
admet-834	84	10	complex	complex	ADJ
admet-834	84	11	macrocycles	macrocycle	NOUN
admet-834	84	12	previously	previously	ADV
admet-834	84	13	,	,	PUNCT
admet-834	84	14	some	some	PRON
admet-834	84	15	of	of	ADP
admet-834	84	16	us	we	PRON
admet-834	84	17	determined	determine	VERB
admet-834	84	18	the	the	DET
admet-834	84	19	aqueous	aqueous	ADJ
admet-834	84	20	solubility	solubility	NOUN
admet-834	84	21	,	,	PUNCT
admet-834	84	22	lipophilicity	lipophilicity	NOUN
admet-834	84	23	(	(	PUNCT
admet-834	84	24	log	log	NOUN
admet-834	84	25	d	d	NOUN
admet-834	84	26	)	)	PUNCT
admet-834	84	27	and	and	CCONJ
admet-834	84	28	permeability	permeability	NOUN
admet-834	84	29	across	across	ADP
admet-834	84	30	caco-2	caco-2	NUM
admet-834	84	31	cell	cell	NOUN
admet-834	84	32	monolayers	monolayer	NOUN
admet-834	84	33	for	for	ADP
admet-834	84	34	a	a	DET
admet-834	84	35	set	set	NOUN
admet-834	84	36	of	of	ADP
admet-834	84	37	200	200	NUM
admet-834	84	38	non	non	ADJ
admet-834	84	39	-	-	ADJ
admet-834	84	40	peptidic	peptidic	ADJ
admet-834	84	41	,	,	PUNCT
admet-834	84	42	de	de	X
admet-834	84	43	novo	novo	NOUN
admet-834	84	44	–	–	PUNCT
admet-834	84	45	designed	design	VERB
admet-834	84	46	macrocycles	macrocycle	NOUN
admet-834	84	47	,	,	PUNCT
admet-834	84	48	the	the	DET
admet-834	84	49	structures	structure	NOUN
admet-834	84	50	of	of	ADP
admet-834	84	51	which	which	PRON
admet-834	84	52	were	be	AUX
admet-834	84	53	inspired	inspire	VERB
admet-834	84	54	by	by	ADP
admet-834	84	55	natural	natural	ADJ
admet-834	84	56	products	product	NOUN
admet-834	84	57	[	[	X
admet-834	84	58	19	19	NUM
admet-834	84	59	]	]	PUNCT
admet-834	84	60	.	.	PUNCT
admet-834	85	1	in	in	ADP
admet-834	85	2	-	-	PUNCT
admet-834	85	3	depth	depth	NOUN
admet-834	85	4	analysis	analysis	NOUN
admet-834	85	5	of	of	ADP
admet-834	85	6	this	this	DET
admet-834	85	7	dataset	dataset	NOUN
admet-834	85	8	revealed	reveal	VERB
admet-834	85	9	that	that	SCONJ
admet-834	85	10	stereoand	stereoand	VERB
admet-834	85	11	http://lmmd.ecust.edu.cn/admetsar2/	http://lmmd.ecust.edu.cn/admetsar2/	PROPN
admet-834	85	12	http://admet.scbdd.com/calcpre/index/	http://admet.scbdd.com/calcpre/index/	PROPN
admet-834	85	13	http://biosig.unimelb.edu.au/pkcsm	http://biosig.unimelb.edu.au/pkcsm	PROPN
admet-834	85	14	https://chemaxon.com/products/marvin	https://chemaxon.com/products/marvin	NOUN
admet-834	85	15	admet	admet	PROPN
admet-834	85	16	&	&	CCONJ
admet-834	85	17	dmpk	dmpk	PROPN
admet-834	85	18	8(3	8(3	NUM
admet-834	85	19	)	)	PUNCT
admet-834	85	20	(	(	PUNCT
admet-834	85	21	2020	2020	NUM
admet-834	85	22	)	)	PUNCT
admet-834	85	23	207	207	NUM
admet-834	85	24	-	-	SYM
admet-834	85	25	214	214	NUM
admet-834	85	26	solubility	solubility	NOUN
admet-834	85	27	prediction	prediction	NOUN
admet-834	85	28	in	in	ADP
admet-834	85	29	the	the	DET
admet-834	85	30	bro5	bro5	NOUN
admet-834	85	31	chemical	chemical	PROPN
admet-834	85	32	space	space	NOUN
admet-834	85	33	doi	doi	PROPN
admet-834	85	34	:	:	PUNCT
admet-834	85	35	https://dx.doi.org/10.5599/admet.834	https://dx.doi.org/10.5599/admet.834	NOUN
admet-834	85	36	211	211	NUM
admet-834	85	37	regiochemistry	regiochemistry	NOUN
admet-834	85	38	can	can	AUX
admet-834	85	39	have	have	VERB
admet-834	85	40	a	a	DET
admet-834	85	41	large	large	ADJ
admet-834	85	42	influence	influence	NOUN
admet-834	85	43	on	on	ADP
admet-834	85	44	passive	passive	ADJ
admet-834	85	45	permeability	permeability	NOUN
admet-834	85	46	and	and	CCONJ
admet-834	85	47	cellular	cellular	ADJ
admet-834	85	48	efflux	efflux	NOUN
admet-834	85	49	,	,	PUNCT
admet-834	85	50	whereas	whereas	SCONJ
admet-834	85	51	their	their	PRON
admet-834	85	52	impact	impact	NOUN
admet-834	85	53	on	on	ADP
admet-834	85	54	solubility	solubility	NOUN
admet-834	85	55	appeared	appear	VERB
admet-834	85	56	to	to	PART
admet-834	85	57	be	be	AUX
admet-834	85	58	lower	low	ADJ
admet-834	85	59	.	.	PUNCT
admet-834	86	1	moreover	moreover	ADV
admet-834	86	2	,	,	PUNCT
admet-834	86	3	an	an	DET
admet-834	86	4	appropriate	appropriate	ADJ
admet-834	86	5	conformational	conformational	ADJ
admet-834	86	6	flexibility	flexibility	NOUN
admet-834	86	7	was	be	AUX
admet-834	86	8	concluded	conclude	VERB
admet-834	86	9	to	to	PART
admet-834	86	10	be	be	AUX
admet-834	86	11	a	a	DET
admet-834	86	12	highly	highly	ADV
admet-834	86	13	desirable	desirable	ADJ
admet-834	86	14	property	property	NOUN
admet-834	86	15	that	that	PRON
admet-834	86	16	may	may	AUX
admet-834	86	17	provide	provide	VERB
admet-834	86	18	compounds	compound	NOUN
admet-834	86	19	in	in	ADP
admet-834	86	20	bro5	bro5	NOUN
admet-834	86	21	space	space	NOUN
admet-834	86	22	with	with	ADP
admet-834	86	23	chameleonic	chameleonic	ADJ
admet-834	86	24	properties	property	NOUN
admet-834	86	25	that	that	PRON
admet-834	86	26	allow	allow	VERB
admet-834	86	27	them	they	PRON
admet-834	86	28	to	to	PART
admet-834	86	29	display	display	VERB
admet-834	86	30	both	both	PRON
admet-834	86	31	high	high	ADJ
admet-834	86	32	aqueous	aqueous	ADJ
admet-834	86	33	solubility	solubility	NOUN
admet-834	86	34	and	and	CCONJ
admet-834	86	35	high	high	ADJ
admet-834	86	36	cell	cell	NOUN
admet-834	86	37	permeability	permeability	NOUN
admet-834	86	38	.	.	PUNCT
admet-834	87	1	however	however	ADV
admet-834	87	2	,	,	PUNCT
admet-834	87	3	as	as	SCONJ
admet-834	87	4	structuresolubility	structuresolubility	NOUN
admet-834	87	5	relationships	relationship	NOUN
admet-834	87	6	were	be	AUX
admet-834	87	7	not	not	PART
admet-834	87	8	investigated	investigate	VERB
admet-834	87	9	for	for	ADP
admet-834	87	10	this	this	DET
admet-834	87	11	set	set	NOUN
admet-834	87	12	of	of	ADP
admet-834	87	13	macrocycles	macrocycle	NOUN
admet-834	87	14	we	we	PRON
admet-834	87	15	now	now	ADV
admet-834	87	16	selected	select	VERB
admet-834	87	17	a	a	DET
admet-834	87	18	subset	subset	NOUN
admet-834	87	19	consisting	consist	VERB
admet-834	87	20	of	of	ADP
admet-834	87	21	65	65	NUM
admet-834	87	22	of	of	ADP
admet-834	87	23	the	the	DET
admet-834	87	24	macrocycles	macrocycle	NOUN
admet-834	87	25	for	for	ADP
admet-834	87	26	more	more	ADV
admet-834	87	27	detailed	detailed	ADJ
admet-834	87	28	studies	study	NOUN
admet-834	87	29	.	.	PUNCT
admet-834	88	1	the	the	DET
admet-834	88	2	macrocycles	macrocycle	NOUN
admet-834	88	3	in	in	ADP
admet-834	88	4	this	this	DET
admet-834	88	5	set	set	NOUN
admet-834	88	6	were	be	AUX
admet-834	88	7	selected	select	VERB
admet-834	88	8	by	by	ADP
admet-834	88	9	having	have	VERB
admet-834	88	10	no	no	DET
admet-834	88	11	or	or	CCONJ
admet-834	88	12	very	very	ADV
admet-834	88	13	low	low	ADJ
admet-834	88	14	efflux	efflux	NOUN
admet-834	88	15	across	across	ADP
admet-834	88	16	caco-2	caco-2	NUM
admet-834	88	17	cells	cell	NOUN
admet-834	88	18	(	(	PUNCT
admet-834	88	19	er	er	INTJ
admet-834	88	20	<	<	X
admet-834	88	21	2	2	NUM
admet-834	88	22	)	)	PUNCT
admet-834	88	23	,	,	PUNCT
admet-834	88	24	i.e.	i.e.	X
admet-834	88	25	by	by	ADP
admet-834	88	26	possessing	possess	VERB
admet-834	88	27	one	one	NUM
admet-834	88	28	important	important	ADJ
admet-834	88	29	property	property	NOUN
admet-834	88	30	favourable	favourable	ADJ
admet-834	88	31	for	for	ADP
admet-834	88	32	development	development	NOUN
admet-834	88	33	of	of	ADP
admet-834	88	34	drugs	drug	NOUN
admet-834	88	35	in	in	ADP
admet-834	88	36	bro5	bro5	NOUN
admet-834	88	37	space	space	NOUN
admet-834	88	38	.	.	PUNCT
admet-834	89	1	the	the	DET
admet-834	89	2	solubility	solubility	NOUN
admet-834	89	3	distribution	distribution	NOUN
admet-834	89	4	of	of	ADP
admet-834	89	5	the	the	DET
admet-834	89	6	subset	subset	NOUN
admet-834	89	7	suggested	suggest	VERB
admet-834	89	8	that	that	SCONJ
admet-834	89	9	a	a	DET
admet-834	89	10	classification	classification	NOUN
admet-834	89	11	rather	rather	ADV
admet-834	89	12	than	than	ADP
admet-834	89	13	a	a	DET
admet-834	89	14	regression	regression	NOUN
admet-834	89	15	strategy	strategy	NOUN
admet-834	89	16	should	should	AUX
admet-834	89	17	be	be	AUX
admet-834	89	18	applied	apply	VERB
admet-834	89	19	(	(	PUNCT
admet-834	89	20	figure	figure	NOUN
admet-834	89	21	2	2	NUM
admet-834	89	22	)	)	PUNCT
admet-834	89	23	,	,	PUNCT
admet-834	89	24	and	and	CCONJ
admet-834	89	25	the	the	DET
admet-834	89	26	threshold	threshold	NOUN
admet-834	89	27	to	to	PART
admet-834	89	28	distinguish	distinguish	VERB
admet-834	89	29	soluble	soluble	ADJ
admet-834	89	30	(	(	PUNCT
admet-834	89	31	47	47	NUM
admet-834	89	32	)	)	PUNCT
admet-834	89	33	from	from	ADP
admet-834	89	34	poorly	poorly	ADV
admet-834	89	35	soluble	soluble	ADJ
admet-834	89	36	(	(	PUNCT
admet-834	89	37	18	18	NUM
admet-834	89	38	)	)	PUNCT
admet-834	89	39	compounds	compound	NOUN
admet-834	89	40	was	be	AUX
admet-834	89	41	fixed	fix	VERB
admet-834	89	42	at	at	ADP
admet-834	89	43	50	50	NUM
admet-834	89	44	m	m	PROPN
admet-834	89	45	.	.	PUNCT
admet-834	90	1	this	this	PRON
admet-834	90	2	is	be	AUX
admet-834	90	3	a	a	DET
admet-834	90	4	slightly	slightly	ADV
admet-834	90	5	more	more	ADV
admet-834	90	6	liberal	liberal	ADJ
admet-834	90	7	cut	cut	NOUN
admet-834	90	8	-	-	PUNCT
admet-834	90	9	off	off	NOUN
admet-834	90	10	than	than	ADP
admet-834	90	11	that	that	PRON
admet-834	90	12	proposed	propose	VERB
admet-834	90	13	by	by	ADP
admet-834	90	14	gsk	gsk	NOUN
admet-834	90	15	(	(	PUNCT
admet-834	90	16	30	30	NUM
admet-834	90	17	m	m	NOUN
admet-834	90	18	)	)	PUNCT
admet-834	90	19	to	to	PART
admet-834	90	20	distinguish	distinguish	VERB
admet-834	90	21	compounds	compound	NOUN
admet-834	90	22	having	have	VERB
admet-834	90	23	poor	poor	ADJ
admet-834	90	24	from	from	ADP
admet-834	90	25	those	those	PRON
admet-834	90	26	having	have	VERB
admet-834	90	27	intermediate	intermediate	ADJ
admet-834	90	28	solubility	solubility	NOUN
admet-834	90	29	[	[	X
admet-834	90	30	2	2	NUM
admet-834	90	31	]	]	PUNCT
admet-834	90	32	.	.	PUNCT
admet-834	91	1	figure	figure	NOUN
admet-834	91	2	2	2	NUM
admet-834	91	3	.	.	PUNCT
admet-834	92	1	distribution	distribution	NOUN
admet-834	92	2	of	of	ADP
admet-834	92	3	the	the	DET
admet-834	92	4	aqueous	aqueous	ADJ
admet-834	92	5	solubility	solubility	NOUN
admet-834	92	6	for	for	ADP
admet-834	92	7	the	the	DET
admet-834	92	8	de	de	ADJ
admet-834	92	9	-	-	ADJ
admet-834	92	10	novo	novo	NOUN
admet-834	92	11	designed	design	VERB
admet-834	92	12	macrocycles	macrocycle	NOUN
admet-834	92	13	.	.	PUNCT
admet-834	93	1	in	in	ADP
admet-834	93	2	contrast	contrast	NOUN
admet-834	93	3	to	to	ADP
admet-834	93	4	the	the	DET
admet-834	93	5	10	10	NUM
admet-834	93	6	bro5	bro5	NOUN
admet-834	93	7	drugs	drug	NOUN
admet-834	93	8	discussed	discuss	VERB
admet-834	93	9	above	above	ADV
admet-834	93	10	,	,	PUNCT
admet-834	93	11	descriptors	descriptor	NOUN
admet-834	93	12	for	for	ADP
admet-834	93	13	lipophilicity	lipophilicity	NOUN
admet-834	93	14	(	(	PUNCT
admet-834	93	15	log	log	VERB
admet-834	93	16	p	p	NOUN
admet-834	93	17	or	or	CCONJ
admet-834	93	18	log	log	VERB
admet-834	93	19	d	d	NOUN
admet-834	93	20	)	)	PUNCT
admet-834	93	21	failed	fail	VERB
admet-834	93	22	to	to	PART
admet-834	93	23	provide	provide	VERB
admet-834	93	24	models	model	NOUN
admet-834	93	25	for	for	ADP
admet-834	93	26	solubility	solubility	NOUN
admet-834	93	27	for	for	ADP
admet-834	93	28	this	this	DET
admet-834	93	29	set	set	NOUN
admet-834	93	30	of	of	ADP
admet-834	93	31	de	de	X
admet-834	93	32	novo	novo	NOUN
admet-834	93	33	-	-	PUNCT
admet-834	93	34	designed	design	VERB
admet-834	93	35	macrocycles	macrocycle	NOUN
admet-834	93	36	(	(	PUNCT
admet-834	93	37	data	datum	NOUN
admet-834	93	38	not	not	PART
admet-834	93	39	shown	show	VERB
admet-834	93	40	)	)	PUNCT
admet-834	93	41	and	and	CCONJ
admet-834	93	42	therefore	therefore	ADV
admet-834	93	43	more	more	ADV
admet-834	93	44	complex	complex	ADJ
admet-834	93	45	methods	method	NOUN
admet-834	93	46	were	be	AUX
admet-834	93	47	investigated	investigate	VERB
admet-834	93	48	.	.	PUNCT
admet-834	94	1	the	the	PRON
admet-834	94	2	corina	corina	PROPN
admet-834	94	3	(	(	PUNCT
admet-834	94	4	https://www.mn-am.com/online_demos/corina_demo	https://www.mn-am.com/online_demos/corina_demo	NOUN
admet-834	94	5	)	)	PUNCT
admet-834	94	6	conformer	conformer	NOUN
admet-834	94	7	of	of	ADP
admet-834	94	8	the	the	DET
admet-834	94	9	charged	charge	VERB
admet-834	94	10	and	and	CCONJ
admet-834	94	11	neutral	neutral	ADJ
admet-834	94	12	forms	form	NOUN
admet-834	94	13	of	of	ADP
admet-834	94	14	the	the	DET
admet-834	94	15	selected	select	VERB
admet-834	94	16	macrocycles	macrocycle	NOUN
admet-834	94	17	was	be	AUX
admet-834	94	18	obtained	obtain	VERB
admet-834	94	19	and	and	CCONJ
admet-834	94	20	conformational	conformational	ADJ
admet-834	94	21	sampling	sampling	NOUN
admet-834	94	22	was	be	AUX
admet-834	94	23	performed	perform	VERB
admet-834	94	24	for	for	ADP
admet-834	94	25	both	both	DET
admet-834	94	26	forms	form	NOUN
admet-834	94	27	using	use	VERB
admet-834	94	28	omega	omega	NOUN
admet-834	94	29	(	(	PUNCT
admet-834	94	30	https://www.eyesopen.com/omega	https://www.eyesopen.com/omega	X
admet-834	94	31	)	)	PUNCT
admet-834	94	32	.	.	PUNCT
admet-834	95	1	then	then	ADV
admet-834	95	2	descriptors	descriptor	NOUN
admet-834	95	3	were	be	AUX
admet-834	95	4	calculated	calculate	VERB
admet-834	95	5	for	for	ADP
admet-834	95	6	(	(	PUNCT
admet-834	95	7	1	1	X
admet-834	95	8	)	)	PUNCT
admet-834	95	9	the	the	DET
admet-834	95	10	2d	2d	NUM
admet-834	95	11	structure	structure	NOUN
admet-834	95	12	(	(	PUNCT
admet-834	95	13	which	which	PRON
admet-834	95	14	provided	provide	VERB
admet-834	95	15	the	the	DET
admet-834	95	16	2d	2d	NUM
admet-834	95	17	dataset	dataset	NOUN
admet-834	95	18	)	)	PUNCT
admet-834	95	19	,	,	PUNCT
admet-834	95	20	(	(	PUNCT
admet-834	95	21	2	2	X
admet-834	95	22	)	)	PUNCT
admet-834	95	23	the	the	DET
admet-834	95	24	corina	corina	PROPN
admet-834	95	25	conformer	conformer	PROPN
admet-834	95	26	(	(	PUNCT
admet-834	95	27	named	name	VERB
admet-834	95	28	3d	3d	NUM
admet-834	95	29	)	)	PUNCT
admet-834	95	30	and	and	CCONJ
admet-834	95	31	(	(	PUNCT
admet-834	95	32	3	3	X
admet-834	95	33	)	)	PUNCT
admet-834	95	34	the	the	DET
admet-834	95	35	minimum	minimum	ADJ
admet-834	95	36	energy	energy	NOUN
admet-834	95	37	conformer	conformer	NOUN
admet-834	95	38	from	from	ADP
admet-834	95	39	omega	omega	NOUN
admet-834	95	40	(	(	PUNCT
admet-834	95	41	named	name	VERB
admet-834	95	42	mec	mec	PROPN
admet-834	95	43	)	)	PUNCT
admet-834	95	44	.	.	PUNCT
admet-834	96	1	a	a	DET
admet-834	96	2	pool	pool	NOUN
admet-834	96	3	of	of	ADP
admet-834	96	4	2d	2d	NUM
admet-834	96	5	descriptors	descriptor	NOUN
admet-834	96	6	were	be	AUX
admet-834	96	7	calculated	calculate	VERB
admet-834	96	8	for	for	ADP
admet-834	96	9	the	the	DET
admet-834	96	10	first	first	ADJ
admet-834	96	11	(	(	PUNCT
admet-834	96	12	2d	2d	NOUN
admet-834	96	13	)	)	PUNCT
admet-834	96	14	dataset	dataset	NOUN
admet-834	96	15	,	,	PUNCT
admet-834	96	16	while	while	SCONJ
admet-834	96	17	both	both	PRON
admet-834	96	18	2d	2d	NOUN
admet-834	96	19	and	and	CCONJ
admet-834	96	20	3d	3d	NUM
admet-834	96	21	descriptors	descriptor	NOUN
admet-834	96	22	were	be	AUX
admet-834	96	23	calculated	calculate	VERB
admet-834	96	24	for	for	ADP
admet-834	96	25	the	the	DET
admet-834	96	26	3d	3d	NOUN
admet-834	96	27	and	and	CCONJ
admet-834	96	28	mec	mec	PROPN
admet-834	96	29	datasets	dataset	NOUN
admet-834	96	30	.	.	PUNCT
admet-834	97	1	random	random	ADJ
admet-834	97	2	forest	forest	NOUN
admet-834	97	3	(	(	PUNCT
admet-834	97	4	rf	rf	NOUN
admet-834	97	5	)	)	PUNCT
admet-834	97	6	classification	classification	NOUN
admet-834	97	7	models	model	NOUN
admet-834	97	8	were	be	AUX
admet-834	97	9	built	build	VERB
admet-834	97	10	for	for	ADP
admet-834	97	11	data	datum	NOUN
admet-834	97	12	matrixes	matrix	NOUN
admet-834	97	13	using	use	VERB
admet-834	97	14	weka	weka	PROPN
admet-834	97	15	v3.8	v3.8	PROPN
admet-834	97	16	(	(	PUNCT
admet-834	97	17	https://www.cs.waikato.ac.nz/ml/weka/	https://www.cs.waikato.ac.nz/ml/weka/	PROPN
admet-834	97	18	)	)	PUNCT
admet-834	97	19	and	and	CCONJ
admet-834	97	20	their	their	PRON
admet-834	97	21	quality	quality	NOUN
admet-834	97	22	was	be	AUX
admet-834	97	23	evaluated	evaluate	VERB
admet-834	97	24	using	use	VERB
admet-834	97	25	the	the	DET
admet-834	97	26	matthews	matthews	NOUN
admet-834	97	27	correlation	correlation	NOUN
admet-834	97	28	coefficient	coefficient	NOUN
admet-834	97	29	(	(	PUNCT
admet-834	97	30	mcc	mcc	NOUN
admet-834	97	31	)	)	PUNCT
admet-834	97	32	,	,	PUNCT
admet-834	97	33	which	which	PRON
admet-834	97	34	takes	take	VERB
admet-834	97	35	into	into	ADP
admet-834	97	36	account	account	NOUN
admet-834	97	37	true	true	ADJ
admet-834	97	38	positives	positive	NOUN
admet-834	97	39	and	and	CCONJ
admet-834	97	40	negatives	negative	NOUN
admet-834	97	41	and	and	CCONJ
admet-834	97	42	returns	return	VERB
admet-834	97	43	a	a	DET
admet-834	97	44	value	value	NOUN
admet-834	97	45	between	between	ADP
admet-834	97	46	-1	-1	PUNCT
admet-834	97	47	and	and	CCONJ
admet-834	97	48	+1	+1	PROPN
admet-834	97	49	.	.	PUNCT
admet-834	98	1	a	a	DET
admet-834	98	2	perfect	perfect	ADJ
admet-834	98	3	prediction	prediction	NOUN
admet-834	98	4	is	be	AUX
admet-834	98	5	characterized	characterize	VERB
admet-834	98	6	by	by	ADP
admet-834	98	7	a	a	DET
admet-834	98	8	coefficient	coefficient	NOUN
admet-834	98	9	of	of	ADP
admet-834	98	10	+1	+1	PROPN
admet-834	98	11	,	,	PUNCT
admet-834	98	12	a	a	DET
admet-834	98	13	random	random	ADJ
admet-834	98	14	prediction	prediction	NOUN
admet-834	98	15	by	by	ADP
admet-834	98	16	0	0	NUM
admet-834	98	17	,	,	PUNCT
admet-834	98	18	while	while	SCONJ
admet-834	98	19	a	a	DET
admet-834	98	20	completely	completely	ADV
admet-834	98	21	incorrect	incorrect	ADJ
admet-834	98	22	prediction	prediction	NOUN
admet-834	98	23	has	have	VERB
admet-834	98	24	an	an	DET
admet-834	98	25	mcc	mcc	NOUN
admet-834	98	26	of	of	ADP
admet-834	98	27	-1	-1	PROPN
admet-834	98	28	.	.	PUNCT
admet-834	99	1	in	in	ADP
admet-834	99	2	general	general	ADJ
admet-834	99	3	,	,	PUNCT
admet-834	99	4	models	model	NOUN
admet-834	99	5	having	have	VERB
admet-834	99	6	mcc	mcc	NOUN
admet-834	99	7	values	value	NOUN
admet-834	99	8	greater	great	ADJ
admet-834	99	9	than	than	ADP
admet-834	99	10	0.4	0.4	NUM
admet-834	99	11	are	be	AUX
admet-834	99	12	considered	consider	VERB
admet-834	99	13	to	to	PART
admet-834	99	14	be	be	AUX
admet-834	99	15	predictive	predictive	ADJ
admet-834	99	16	.	.	PUNCT
admet-834	100	1	all	all	DET
admet-834	100	2	models	model	NOUN
admet-834	100	3	for	for	ADP
admet-834	100	4	this	this	DET
admet-834	100	5	set	set	NOUN
admet-834	100	6	of	of	ADP
admet-834	100	7	macrocycles	macrocycle	NOUN
admet-834	100	8	were	be	AUX
admet-834	100	9	of	of	ADP
admet-834	100	10	good	good	ADJ
admet-834	100	11	or	or	CCONJ
admet-834	100	12	high	high	ADJ
admet-834	100	13	quality	quality	NOUN
admet-834	100	14	(	(	PUNCT
admet-834	100	15	table	table	NOUN
admet-834	100	16	1	1	NUM
admet-834	100	17	,	,	PUNCT
admet-834	100	18	leave-5	leave-5	NUM
admet-834	100	19	-	-	PUNCT
admet-834	100	20	out	out	ADP
admet-834	100	21	crossvalidation	crossvalidation	NOUN
admet-834	100	22	was	be	AUX
admet-834	100	23	used	use	VERB
admet-834	100	24	)	)	PUNCT
admet-834	100	25	,	,	PUNCT
admet-834	100	26	but	but	CCONJ
admet-834	100	27	those	those	PRON
admet-834	100	28	obtained	obtain	VERB
admet-834	100	29	for	for	ADP
admet-834	100	30	the	the	DET
admet-834	100	31	charged	charge	VERB
admet-834	100	32	species	specie	NOUN
admet-834	100	33	,	,	PUNCT
admet-834	100	34	(	(	PUNCT
admet-834	100	35	mcc	mcc	NOUN
admet-834	100	36	:	:	PUNCT
admet-834	100	37	0.84	0.84	NUM
admet-834	100	38	–	–	PUNCT
admet-834	100	39	1.00	1.00	NUM
admet-834	100	40	)	)	PUNCT
admet-834	100	41	were	be	AUX
admet-834	100	42	superior	superior	ADJ
admet-834	100	43	to	to	ADP
admet-834	100	44	those	those	PRON
admet-834	100	45	for	for	ADP
admet-834	100	46	the	the	DET
admet-834	100	47	neutral	neutral	ADJ
admet-834	100	48	species	specie	NOUN
admet-834	100	49	(	(	PUNCT
admet-834	100	50	mcc	mcc	NOUN
admet-834	100	51	=	=	PROPN
admet-834	100	52	0.43	0.43	NUM
admet-834	100	53	–	–	PUNCT
admet-834	100	54	0.92	0.92	NUM
admet-834	100	55	)	)	PUNCT
admet-834	100	56	.	.	PUNCT
admet-834	101	1	this	this	DET
admet-834	101	2	finding	finding	NOUN
admet-834	101	3	agrees	agree	VERB
admet-834	101	4	well	well	ADV
admet-834	101	5	with	with	ADP
admet-834	101	6	the	the	DET
admet-834	101	7	fact	fact	NOUN
admet-834	101	8	that	that	SCONJ
admet-834	101	9	most	most	ADJ
admet-834	101	10	macrocycles	macrocycle	NOUN
admet-834	101	11	in	in	ADP
admet-834	101	12	the	the	DET
admet-834	101	13	dataset	dataset	NOUN
admet-834	101	14	are	be	AUX
admet-834	101	15	predicted	predict	VERB
admet-834	101	16	to	to	PART
admet-834	101	17	be	be	AUX
admet-834	101	18	positively	positively	ADV
admet-834	101	19	charged	charge	VERB
admet-834	101	20	at	at	ADP
admet-834	101	21	ph	ph	PROPN
admet-834	101	22	7.4	7.4	NUM
admet-834	101	23	.	.	PUNCT
admet-834	102	1	notably	notably	ADV
admet-834	102	2	,	,	PUNCT
admet-834	102	3	the	the	DET
admet-834	102	4	best	good	ADJ
admet-834	102	5	model	model	NOUN
admet-834	102	6	(	(	PUNCT
admet-834	102	7	mcc	mcc	NOUN
admet-834	102	8	=	=	PROPN
admet-834	102	9	1	1	NUM
admet-834	102	10	)	)	PUNCT
admet-834	102	11	was	be	AUX
admet-834	102	12	obtained	obtain	VERB
admet-834	102	13	for	for	ADP
admet-834	102	14	the	the	DET
admet-834	102	15	charged	charge	VERB
admet-834	102	16	forms	form	NOUN
admet-834	102	17	using	use	VERB
admet-834	102	18	only	only	ADV
admet-834	102	19	2d	2d	NUM
admet-834	102	20	descriptors	descriptor	NOUN
admet-834	102	21	,	,	PUNCT
admet-834	102	22	while	while	SCONJ
admet-834	102	23	slightly	slightly	ADV
admet-834	102	24	inferior	inferior	ADJ
admet-834	102	25	models	model	NOUN
admet-834	102	26	were	be	AUX
admet-834	102	27	obtained	obtain	VERB
admet-834	102	28	when	when	SCONJ
admet-834	102	29	3d	3d	PROPN
admet-834	102	30	descriptors	descriptor	NOUN
admet-834	102	31	were	be	AUX
admet-834	102	32	incorporated	incorporate	VERB
admet-834	102	33	.	.	PUNCT
admet-834	103	1	the	the	DET
admet-834	103	2	classification	classification	NOUN
admet-834	103	3	models	model	NOUN
admet-834	103	4	were	be	AUX
admet-834	103	5	further	far	ADV
admet-834	103	6	assessed	assess	VERB
admet-834	103	7	using	use	VERB
admet-834	103	8	an	an	DET
admet-834	103	9	internal	internal	ADJ
admet-834	103	10	test	test	NOUN
admet-834	103	11	set	set	NOUN
admet-834	103	12	obtained	obtain	VERB
admet-834	103	13	by	by	ADP
admet-834	103	14	splitting	split	VERB
admet-834	103	15	the	the	DET
admet-834	103	16	dataset	dataset	NOUN
admet-834	103	17	into	into	ADP
admet-834	103	18	a	a	DET
admet-834	103	19	training	training	NOUN
admet-834	103	20	(	(	PUNCT
admet-834	103	21	50	50	NUM
admet-834	103	22	macrocycles	macrocycle	NOUN
admet-834	103	23	)	)	PUNCT
admet-834	103	24	and	and	CCONJ
admet-834	103	25	a	a	DET
admet-834	103	26	test	test	NOUN
admet-834	103	27	set	set	NOUN
admet-834	103	28	(	(	PUNCT
admet-834	103	29	15	15	NUM
admet-834	103	30	macrocycles	macrocycle	NOUN
admet-834	103	31	)	)	PUNCT
admet-834	103	32	.	.	PUNCT
admet-834	104	1	again	again	ADV
admet-834	104	2	,	,	PUNCT
admet-834	104	3	the	the	DET
admet-834	104	4	https://dx.doi.org/10.5599/admet.834	https://dx.doi.org/10.5599/admet.834	NOUN
admet-834	104	5	https://www.mn-am.com/online_demos/%1fcorina_demo	https://www.mn-am.com/online_demos/%1fcorina_demo	PROPN
admet-834	104	6	https://www.mn-am.com/online_demos/%1fcorina_demo	https://www.mn-am.com/online_demos/%1fcorina_demo	PROPN
admet-834	104	7	https://www.eyesopen.com/%1fomega	https://www.eyesopen.com/%1fomega	NOUN
admet-834	104	8	https://www.eyesopen.com/%1fomega	https://www.eyesopen.com/%1fomega	PROPN
admet-834	104	9	https://www.cs.waikato.ac.nz/ml/weka/	https://www.cs.waikato.ac.nz/ml/weka/	PROPN
admet-834	104	10	giulia	giulia	PROPN
admet-834	104	11	caron	caron	PROPN
admet-834	104	12	et	et	PROPN
admet-834	104	13	al	al	PROPN
admet-834	104	14	.	.	PROPN
admet-834	104	15	admet	admet	PROPN
admet-834	104	16	&	&	CCONJ
admet-834	104	17	dmpk	dmpk	PROPN
admet-834	104	18	8(3	8(3	NUM
admet-834	104	19	)	)	PUNCT
admet-834	104	20	(	(	PUNCT
admet-834	104	21	2020	2020	NUM
admet-834	104	22	)	)	PUNCT
admet-834	104	23	207	207	NUM
admet-834	104	24	-	-	SYM
admet-834	104	25	214	214	NUM
admet-834	104	26	212	212	NUM
admet-834	104	27	2d	2d	NOUN
admet-834	104	28	-	-	PUNCT
admet-834	104	29	based	base	VERB
admet-834	104	30	rf	rf	NOUN
admet-834	104	31	model	model	NOUN
admet-834	104	32	performed	perform	VERB
admet-834	104	33	better	well	ADV
admet-834	104	34	than	than	ADP
admet-834	104	35	the	the	DET
admet-834	104	36	models	model	NOUN
admet-834	104	37	that	that	PRON
admet-834	104	38	included	include	VERB
admet-834	104	39	3d	3d	NUM
admet-834	104	40	information	information	NOUN
admet-834	104	41	from	from	ADP
admet-834	104	42	conformational	conformational	ADJ
admet-834	104	43	sampling	sampling	NOUN
admet-834	104	44	(	(	PUNCT
admet-834	104	45	mcc	mcc	NOUN
admet-834	104	46	=	=	NOUN
admet-834	104	47	0.71	0.71	NUM
admet-834	104	48	,	,	PUNCT
admet-834	104	49	table	table	NOUN
admet-834	104	50	s3	s3	PROPN
admet-834	104	51	)	)	PUNCT
admet-834	104	52	.	.	PUNCT
admet-834	105	1	eleven	eleven	NUM
admet-834	105	2	descriptors	descriptor	NOUN
admet-834	105	3	were	be	AUX
admet-834	105	4	found	find	VERB
admet-834	105	5	to	to	PART
admet-834	105	6	have	have	VERB
admet-834	105	7	a	a	DET
admet-834	105	8	high	high	ADJ
admet-834	105	9	impact	impact	NOUN
admet-834	105	10	on	on	ADP
admet-834	105	11	the	the	DET
admet-834	105	12	rf	rf	NOUN
admet-834	105	13	classification	classification	NOUN
admet-834	105	14	models	model	NOUN
admet-834	105	15	,	,	PUNCT
admet-834	105	16	among	among	ADP
admet-834	105	17	which	which	PRON
admet-834	105	18	those	those	PRON
admet-834	105	19	describing	describe	VERB
admet-834	105	20	lipophilicity	lipophilicity	NOUN
admet-834	105	21	,	,	PUNCT
admet-834	105	22	charge	charge	NOUN
admet-834	105	23	and	and	CCONJ
admet-834	105	24	surface	surface	NOUN
admet-834	105	25	area	area	NOUN
admet-834	105	26	descriptors	descriptor	NOUN
admet-834	105	27	are	be	AUX
admet-834	105	28	the	the	DET
admet-834	105	29	most	most	ADV
admet-834	105	30	important	important	ADJ
admet-834	105	31	(	(	PUNCT
admet-834	105	32	table	table	NOUN
admet-834	105	33	s4	s4	NOUN
admet-834	105	34	)	)	PUNCT
admet-834	105	35	.	.	PUNCT
admet-834	106	1	table	table	NOUN
admet-834	107	1	1	1	NUM
admet-834	107	2	.	.	PUNCT
admet-834	108	1	summary	summary	NOUN
admet-834	108	2	of	of	ADP
admet-834	108	3	solubility	solubility	NOUN
admet-834	108	4	classification	classification	NOUN
admet-834	108	5	models	model	NOUN
admet-834	108	6	for	for	ADP
admet-834	108	7	the	the	DET
admet-834	108	8	dos	do	NOUN
admet-834	108	9	macrocyclic	macrocyclic	NOUN
admet-834	108	10	dataset	dataset	NOUN
admet-834	108	11	(	(	PUNCT
admet-834	108	12	five	five	NUM
admet-834	108	13	-	-	ADJ
admet-834	108	14	fold	fold	ADJ
admet-834	108	15	cross	cross	NOUN
admet-834	108	16	validation	validation	NOUN
admet-834	108	17	,	,	PUNCT
admet-834	108	18	#	#	SYM
admet-834	108	19	descriptors	descriptor	NOUN
admet-834	108	20	=	=	PUNCT
admet-834	108	21	number	number	NOUN
admet-834	108	22	of	of	ADP
admet-834	108	23	descriptors	descriptor	NOUN
admet-834	108	24	of	of	ADP
admet-834	108	25	the	the	DET
admet-834	108	26	model	model	NOUN
admet-834	108	27	;	;	PUNCT
admet-834	108	28	tp	tp	X
admet-834	108	29	=	=	PUNCT
admet-834	108	30	true	true	ADJ
admet-834	108	31	positives	positive	NOUN
admet-834	108	32	,	,	PUNCT
admet-834	108	33	fn	fn	NOUN
admet-834	108	34	=	=	ADJ
admet-834	108	35	false	false	ADJ
admet-834	108	36	negatives	negative	NOUN
admet-834	108	37	;	;	PUNCT
admet-834	109	1	tn	tn	NOUN
admet-834	109	2	=	=	SYM
admet-834	109	3	true	true	ADJ
admet-834	109	4	negatives	negative	NOUN
admet-834	109	5	;	;	PUNCT
admet-834	109	6	fp	fp	ADJ
admet-834	109	7	=	=	NUM
admet-834	109	8	false	false	ADJ
admet-834	109	9	positives	positive	NOUN
admet-834	109	10	,	,	PUNCT
admet-834	109	11	mcc	mcc	NOUN
admet-834	109	12	=	=	PROPN
admet-834	109	13	matthews	matthews	PROPN
admet-834	109	14	correlation	correlation	NOUN
admet-834	109	15	coefficient	coefficient	NOUN
admet-834	109	16	)	)	PUNCT
admet-834	109	17	dataset	dataset	VERB
admet-834	109	18	#	#	SYM
admet-834	109	19	descriptors	descriptor	NOUN
admet-834	109	20	tp	tp	ADP
admet-834	109	21	fn	fn	PROPN
admet-834	109	22	tn	tn	PROPN
admet-834	109	23	fp	fp	PROPN
admet-834	109	24	mcc	mcc	PROPN
admet-834	109	25	n	n	PROPN
admet-834	109	26	e	e	NOUN
admet-834	109	27	u	u	PROPN
admet-834	109	28	tr	tr	VERB
admet-834	109	29	al	al	PROPN
admet-834	109	30	2d	2d	PROPN
admet-834	109	31	3	3	NUM
admet-834	109	32	39	39	NUM
admet-834	109	33	8	8	NUM
admet-834	109	34	11	11	NUM
admet-834	109	35	7	7	NUM
admet-834	109	36	0.43	0.43	NUM
admet-834	109	37	3d	3d	NOUN
admet-834	109	38	12	12	NUM
admet-834	109	39	46	46	NUM
admet-834	109	40	1	1	NUM
admet-834	109	41	17	17	NUM
admet-834	109	42	1	1	NUM
admet-834	109	43	0.92	0.92	NUM
admet-834	109	44	mec	mec	PROPN
admet-834	109	45	3	3	NUM
admet-834	109	46	46	46	NUM
admet-834	109	47	1	1	NUM
admet-834	109	48	16	16	NUM
admet-834	109	49	2	2	NUM
admet-834	109	50	0.88	0.88	NUM
admet-834	109	51	c	c	PROPN
admet-834	109	52	h	h	PROPN
admet-834	109	53	ar	ar	PROPN
admet-834	109	54	ge	ge	PROPN
admet-834	110	1	d	d	X
admet-834	110	2	2d	2d	PROPN
admet-834	110	3	11	11	NUM
admet-834	110	4	47	47	NUM
admet-834	110	5	0	0	NUM
admet-834	110	6	18	18	NUM
admet-834	110	7	0	0	NUM
admet-834	110	8	1.00	1.00	NUM
admet-834	110	9	3d	3d	NUM
admet-834	110	10	5	5	NUM
admet-834	110	11	46	46	NUM
admet-834	110	12	0	0	NUM
admet-834	110	13	18	18	NUM
admet-834	110	14	1	1	NUM
admet-834	110	15	0.96	0.96	NUM
admet-834	110	16	mec	mec	PROPN
admet-834	110	17	10	10	NUM
admet-834	110	18	46	46	NUM
admet-834	110	19	1	1	NUM
admet-834	110	20	15	15	NUM
admet-834	110	21	3	3	NUM
admet-834	110	22	0.84	0.84	NUM
admet-834	110	23	general	general	ADJ
admet-834	110	24	considerations	consideration	NOUN
admet-834	110	25	on	on	ADP
admet-834	110	26	solubility	solubility	NOUN
admet-834	110	27	in	in	ADP
admet-834	110	28	the	the	DET
admet-834	110	29	bro5	bro5	NOUN
admet-834	110	30	chemical	chemical	NOUN
admet-834	110	31	space	space	NOUN
admet-834	110	32	the	the	DET
admet-834	110	33	previous	previous	ADJ
admet-834	110	34	sections	section	NOUN
admet-834	110	35	clearly	clearly	ADV
admet-834	110	36	support	support	VERB
admet-834	110	37	that	that	SCONJ
admet-834	110	38	different	different	ADJ
admet-834	110	39	bro5	bro5	NOUN
admet-834	110	40	datasets	dataset	NOUN
admet-834	110	41	can	can	AUX
admet-834	110	42	require	require	VERB
admet-834	110	43	different	different	ADJ
admet-834	110	44	strategies	strategy	NOUN
admet-834	110	45	for	for	ADP
admet-834	110	46	modelling	modelling	NOUN
admet-834	110	47	of	of	ADP
admet-834	110	48	their	their	PRON
admet-834	110	49	solubility	solubility	NOUN
admet-834	110	50	.	.	PUNCT
admet-834	111	1	for	for	ADP
admet-834	111	2	instance	instance	NOUN
admet-834	111	3	,	,	PUNCT
admet-834	111	4	the	the	DET
admet-834	111	5	solubility	solubility	NOUN
admet-834	111	6	of	of	ADP
admet-834	111	7	the	the	DET
admet-834	111	8	10	10	NUM
admet-834	111	9	drugs	drug	NOUN
admet-834	111	10	in	in	ADP
admet-834	111	11	bro5	bro5	NOUN
admet-834	111	12	space	space	NOUN
admet-834	111	13	showed	show	VERB
admet-834	111	14	an	an	DET
admet-834	111	15	excellent	excellent	ADJ
admet-834	111	16	correlation	correlation	NOUN
admet-834	111	17	with	with	ADP
admet-834	111	18	calculated	calculate	VERB
admet-834	111	19	log	log	NOUN
admet-834	111	20	d	d	NOUN
admet-834	111	21	only	only	ADV
admet-834	111	22	,	,	PUNCT
admet-834	111	23	whereas	whereas	SCONJ
admet-834	111	24	the	the	DET
admet-834	111	25	solubility	solubility	NOUN
admet-834	111	26	of	of	ADP
admet-834	111	27	the	the	DET
admet-834	111	28	de	de	PROPN
admet-834	111	29	-	-	ADJ
admet-834	111	30	novo	novo	NOUN
admet-834	111	31	designed	design	VERB
admet-834	111	32	set	set	NOUN
admet-834	111	33	of	of	ADP
admet-834	111	34	macrocycles	macrocycle	NOUN
admet-834	111	35	required	require	VERB
admet-834	111	36	development	development	NOUN
admet-834	111	37	of	of	ADP
admet-834	111	38	an	an	DET
admet-834	111	39	advanced	advanced	ADJ
admet-834	111	40	rf	rf	NOUN
admet-834	111	41	model	model	NOUN
admet-834	111	42	.	.	PUNCT
admet-834	112	1	overall	overall	ADV
admet-834	112	2	,	,	PUNCT
admet-834	112	3	these	these	DET
admet-834	112	4	observations	observation	NOUN
admet-834	112	5	highlight	highlight	VERB
admet-834	112	6	that	that	SCONJ
admet-834	112	7	models	model	NOUN
admet-834	112	8	developed	develop	VERB
admet-834	112	9	for	for	ADP
admet-834	112	10	specific	specific	ADJ
admet-834	112	11	,	,	PUNCT
admet-834	112	12	small	small	ADJ
admet-834	112	13	datasets	dataset	NOUN
admet-834	112	14	usually	usually	ADV
admet-834	112	15	can	can	AUX
admet-834	112	16	not	not	PART
admet-834	112	17	be	be	AUX
admet-834	112	18	transferred	transfer	VERB
admet-834	112	19	to	to	ADP
admet-834	112	20	other	other	ADJ
admet-834	112	21	datasets	dataset	NOUN
admet-834	112	22	.	.	PUNCT
admet-834	113	1	another	another	DET
admet-834	113	2	key	key	ADJ
admet-834	113	3	observation	observation	NOUN
admet-834	113	4	is	be	AUX
admet-834	113	5	that	that	SCONJ
admet-834	113	6	the	the	DET
admet-834	113	7	impact	impact	NOUN
admet-834	113	8	of	of	ADP
admet-834	113	9	ionization	ionization	NOUN
admet-834	113	10	on	on	ADP
admet-834	113	11	solubility	solubility	NOUN
admet-834	113	12	can	can	AUX
admet-834	113	13	not	not	PART
admet-834	113	14	be	be	AUX
admet-834	113	15	neglected	neglect	VERB
admet-834	113	16	when	when	SCONJ
admet-834	113	17	dealing	deal	VERB
admet-834	113	18	with	with	ADP
admet-834	113	19	bro5	bro5	NOUN
admet-834	113	20	compounds	compound	NOUN
admet-834	113	21	,	,	PUNCT
admet-834	113	22	just	just	ADV
admet-834	113	23	as	as	ADP
admet-834	113	24	for	for	ADP
admet-834	113	25	ro5	ro5	ADJ
admet-834	113	26	compliant	compliant	ADJ
admet-834	113	27	small	small	ADJ
admet-834	113	28	molecules	molecule	NOUN
admet-834	113	29	.	.	PUNCT
admet-834	114	1	therefore	therefore	ADV
admet-834	114	2	,	,	PUNCT
admet-834	114	3	the	the	DET
admet-834	114	4	pka	pka	NOUN
admet-834	114	5	of	of	ADP
admet-834	114	6	the	the	DET
admet-834	114	7	investigated	investigate	VERB
admet-834	114	8	compounds	compound	NOUN
admet-834	114	9	should	should	AUX
admet-834	114	10	be	be	AUX
admet-834	114	11	accurately	accurately	ADV
admet-834	114	12	predicted	predict	VERB
admet-834	114	13	before	before	ADP
admet-834	114	14	modelling	model	VERB
admet-834	114	15	solubility	solubility	NOUN
admet-834	114	16	,	,	PUNCT
admet-834	114	17	which	which	PRON
admet-834	114	18	is	be	AUX
admet-834	114	19	a	a	DET
admet-834	114	20	far	far	ADV
admet-834	114	21	from	from	ADP
admet-834	114	22	an	an	DET
admet-834	114	23	easy	easy	ADJ
admet-834	114	24	and	and	CCONJ
admet-834	114	25	trivial	trivial	ADJ
admet-834	114	26	task	task	NOUN
admet-834	114	27	.	.	PUNCT
admet-834	115	1	moreover	moreover	ADV
admet-834	115	2	,	,	PUNCT
admet-834	115	3	lipophilicity	lipophilicity	NOUN
admet-834	115	4	and	and	CCONJ
admet-834	115	5	polarity	polarity	NOUN
admet-834	115	6	descriptors	descriptor	NOUN
admet-834	115	7	are	be	AUX
admet-834	115	8	needed	need	VERB
admet-834	115	9	to	to	PART
admet-834	115	10	model	model	VERB
admet-834	115	11	solubility	solubility	NOUN
admet-834	115	12	,	,	PUNCT
admet-834	115	13	but	but	CCONJ
admet-834	115	14	they	they	PRON
admet-834	115	15	should	should	AUX
admet-834	115	16	be	be	AUX
admet-834	115	17	specifically	specifically	ADV
admet-834	115	18	designed	design	VERB
admet-834	115	19	and	and	CCONJ
admet-834	115	20	validated	validate	VERB
admet-834	115	21	for	for	ADP
admet-834	115	22	large	large	ADJ
admet-834	115	23	and	and	CCONJ
admet-834	115	24	flexible	flexible	ADJ
admet-834	115	25	compounds	compound	NOUN
admet-834	115	26	.	.	PUNCT
admet-834	116	1	in	in	ADP
admet-834	116	2	principle	principle	NOUN
admet-834	116	3	,	,	PUNCT
admet-834	116	4	a	a	DET
admet-834	116	5	3d	3d	NUM
admet-834	116	6	description	description	NOUN
admet-834	116	7	of	of	ADP
admet-834	116	8	compounds	compound	NOUN
admet-834	116	9	in	in	ADP
admet-834	116	10	bro5	bro5	NOUN
admet-834	116	11	space	space	NOUN
admet-834	116	12	should	should	AUX
admet-834	116	13	be	be	AUX
admet-834	116	14	important	important	ADJ
admet-834	116	15	for	for	ADP
admet-834	116	16	modelling	model	VERB
admet-834	116	17	solubility	solubility	NOUN
admet-834	116	18	since	since	SCONJ
admet-834	116	19	conformational	conformational	ADJ
admet-834	116	20	changes	change	NOUN
admet-834	116	21	that	that	PRON
admet-834	116	22	expose	expose	VERB
admet-834	116	23	surfaces	surface	NOUN
admet-834	116	24	with	with	ADP
admet-834	116	25	different	different	ADJ
admet-834	116	26	properties	property	NOUN
admet-834	116	27	could	could	AUX
admet-834	116	28	be	be	AUX
admet-834	116	29	required	require	VERB
admet-834	116	30	when	when	SCONJ
admet-834	116	31	a	a	DET
admet-834	116	32	molecule	molecule	NOUN
admet-834	116	33	dissociates	dissociate	NOUN
admet-834	116	34	from	from	ADP
admet-834	116	35	the	the	DET
admet-834	116	36	crystal	crystal	NOUN
admet-834	116	37	lattice	lattice	NOUN
admet-834	116	38	and	and	CCONJ
admet-834	116	39	moves	move	NOUN
admet-834	116	40	into	into	ADP
admet-834	116	41	solution	solution	NOUN
admet-834	116	42	.	.	PUNCT
admet-834	117	1	however	however	ADV
admet-834	117	2	,	,	PUNCT
admet-834	117	3	the	the	DET
admet-834	117	4	examples	example	NOUN
admet-834	117	5	discussed	discuss	VERB
admet-834	117	6	herein	herein	NOUN
admet-834	117	7	seem	seem	VERB
admet-834	117	8	to	to	PART
admet-834	117	9	suggest	suggest	VERB
admet-834	117	10	that	that	SCONJ
admet-834	117	11	the	the	DET
admet-834	117	12	impact	impact	NOUN
admet-834	117	13	of	of	ADP
admet-834	117	14	the	the	DET
admet-834	117	15	3rd	3rd	ADJ
admet-834	117	16	dimension	dimension	NOUN
admet-834	117	17	on	on	ADP
admet-834	117	18	solubility	solubility	NOUN
admet-834	117	19	is	be	AUX
admet-834	117	20	less	less	ADV
admet-834	117	21	important	important	ADJ
admet-834	117	22	than	than	ADP
admet-834	117	23	for	for	ADP
admet-834	117	24	cell	cell	NOUN
admet-834	117	25	permeability	permeability	NOUN
admet-834	117	26	.	.	PUNCT
admet-834	118	1	in	in	ADP
admet-834	118	2	fact	fact	NOUN
admet-834	118	3	,	,	PUNCT
admet-834	118	4	inclusion	inclusion	NOUN
admet-834	118	5	of	of	ADP
admet-834	118	6	3d	3d	PROPN
admet-834	118	7	descriptors	descriptor	NOUN
admet-834	118	8	failed	fail	VERB
admet-834	118	9	to	to	PART
admet-834	118	10	improve	improve	VERB
admet-834	118	11	the	the	DET
admet-834	118	12	solubility	solubility	NOUN
admet-834	118	13	models	model	NOUN
admet-834	118	14	both	both	CCONJ
admet-834	118	15	for	for	ADP
admet-834	118	16	the	the	DET
admet-834	118	17	10	10	NUM
admet-834	118	18	bro5	bro5	NOUN
admet-834	118	19	drugs	drug	NOUN
admet-834	118	20	[	[	X
admet-834	118	21	12	12	NUM
admet-834	118	22	]	]	PUNCT
admet-834	118	23	and	and	CCONJ
admet-834	118	24	for	for	ADP
admet-834	118	25	the	the	DET
admet-834	118	26	de	de	ADJ
admet-834	118	27	-	-	ADJ
admet-834	118	28	novo	novo	NOUN
admet-834	118	29	designed	design	VERB
admet-834	118	30	macrocycles	macrocycle	NOUN
admet-834	119	1	[	[	X
admet-834	119	2	19	19	NUM
admet-834	119	3	]	]	PUNCT
admet-834	119	4	.	.	PUNCT
admet-834	120	1	in	in	ADP
admet-834	120	2	contrast	contrast	NOUN
admet-834	120	3	,	,	PUNCT
admet-834	120	4	avdeef	avdeef	PROPN
admet-834	120	5	and	and	CCONJ
admet-834	120	6	kansy	kansy	PROPN
admet-834	120	7	suggested	suggest	VERB
admet-834	120	8	that	that	SCONJ
admet-834	120	9	inclusion	inclusion	NOUN
admet-834	120	10	of	of	ADP
admet-834	120	11	3d	3d	PROPN
admet-834	120	12	information	information	NOUN
admet-834	120	13	might	might	AUX
admet-834	120	14	be	be	AUX
admet-834	120	15	important	important	ADJ
admet-834	120	16	[	[	X
admet-834	120	17	16	16	NUM
admet-834	120	18	]	]	PUNCT
admet-834	120	19	,	,	PUNCT
admet-834	120	20	and	and	CCONJ
admet-834	120	21	this	this	PRON
admet-834	120	22	is	be	AUX
admet-834	120	23	also	also	ADV
admet-834	120	24	observed	observe	VERB
admet-834	120	25	for	for	ADP
admet-834	120	26	the	the	DET
admet-834	120	27	cyclic	cyclic	ADJ
admet-834	120	28	peptides	peptide	NOUN
admet-834	120	29	studied	study	VERB
admet-834	120	30	by	by	ADP
admet-834	120	31	lokey	lokey	NOUN
admet-834	120	32	and	and	CCONJ
admet-834	120	33	co	co	NOUN
admet-834	120	34	-	-	NOUN
admet-834	120	35	workers	worker	NOUN
admet-834	120	36	[	[	X
admet-834	120	37	17,18	17,18	X
admet-834	120	38	]	]	PUNCT
admet-834	120	39	.	.	PUNCT
admet-834	121	1	thus	thus	ADV
admet-834	121	2	,	,	PUNCT
admet-834	121	3	it	it	PRON
admet-834	121	4	remains	remain	VERB
admet-834	121	5	to	to	PART
admet-834	121	6	be	be	AUX
admet-834	121	7	established	establish	VERB
admet-834	121	8	if	if	SCONJ
admet-834	121	9	modelling	modelling	NOUN
admet-834	121	10	of	of	ADP
admet-834	121	11	aqueous	aqueous	ADJ
admet-834	121	12	solubility	solubility	NOUN
admet-834	121	13	is	be	AUX
admet-834	121	14	facilitated	facilitate	VERB
admet-834	121	15	by	by	ADP
admet-834	121	16	methods	method	NOUN
admet-834	121	17	for	for	ADP
admet-834	121	18	prediction	prediction	NOUN
admet-834	121	19	of	of	ADP
admet-834	121	20	the	the	DET
admet-834	121	21	conformations	conformation	NOUN
admet-834	121	22	adopted	adopt	VERB
admet-834	121	23	in	in	ADP
admet-834	121	24	aqueous	aqueous	ADJ
admet-834	121	25	solution	solution	NOUN
admet-834	121	26	.	.	PUNCT
admet-834	122	1	however	however	ADV
admet-834	122	2	,	,	PUNCT
admet-834	122	3	we	we	PRON
admet-834	122	4	recently	recently	ADV
admet-834	122	5	showed	show	VERB
admet-834	122	6	that	that	SCONJ
admet-834	122	7	reproducing	reproduce	VERB
admet-834	122	8	experimental	experimental	ADJ
admet-834	122	9	conformations	conformation	NOUN
admet-834	122	10	by	by	ADP
admet-834	122	11	tools	tool	NOUN
admet-834	122	12	designed	design	VERB
admet-834	122	13	for	for	ADP
admet-834	122	14	conformational	conformational	ADJ
admet-834	122	15	sampling	sampling	NOUN
admet-834	122	16	of	of	ADP
admet-834	122	17	large	large	ADJ
admet-834	122	18	and	and	CCONJ
admet-834	122	19	macrocyclic	macrocyclic	NOUN
admet-834	122	20	compounds	compound	NOUN
admet-834	122	21	is	be	AUX
admet-834	122	22	far	far	ADV
admet-834	122	23	from	from	ADP
admet-834	122	24	being	be	AUX
admet-834	122	25	an	an	DET
admet-834	122	26	easy	easy	ADJ
admet-834	122	27	task	task	NOUN
admet-834	122	28	[	[	X
admet-834	122	29	14	14	NUM
admet-834	122	30	]	]	PUNCT
admet-834	122	31	.	.	PUNCT
admet-834	123	1	overall	overall	ADJ
admet-834	123	2	,	,	PUNCT
admet-834	123	3	more	more	ADV
admet-834	123	4	experimental	experimental	ADJ
admet-834	123	5	data	datum	NOUN
admet-834	123	6	is	be	AUX
admet-834	123	7	needed	need	VERB
admet-834	123	8	to	to	PART
admet-834	123	9	draw	draw	VERB
admet-834	123	10	general	general	ADJ
admet-834	123	11	conclusions	conclusion	NOUN
admet-834	123	12	about	about	ADP
admet-834	123	13	what	what	PRON
admet-834	123	14	the	the	DET
admet-834	123	15	best	good	ADJ
admet-834	123	16	approaches	approach	NOUN
admet-834	123	17	are	be	AUX
admet-834	123	18	for	for	ADP
admet-834	123	19	modelling	model	VERB
admet-834	123	20	the	the	DET
admet-834	123	21	solubility	solubility	NOUN
admet-834	123	22	of	of	ADP
admet-834	123	23	large	large	ADJ
admet-834	123	24	and	and	CCONJ
admet-834	123	25	flexible	flexible	ADJ
admet-834	123	26	compounds	compound	NOUN
admet-834	123	27	.	.	PUNCT
admet-834	124	1	this	this	DET
admet-834	124	2	data	data	NOUN
admet-834	124	3	is	be	AUX
admet-834	124	4	likely	likely	ADJ
admet-834	124	5	to	to	PART
admet-834	124	6	be	be	AUX
admet-834	124	7	available	available	ADJ
admet-834	124	8	in	in	ADP
admet-834	124	9	the	the	DET
admet-834	124	10	pharmaceutical	pharmaceutical	ADJ
admet-834	124	11	industry	industry	NOUN
admet-834	124	12	and	and	CCONJ
admet-834	124	13	partnering	partner	VERB
admet-834	124	14	with	with	ADP
admet-834	124	15	academic	academic	ADJ
admet-834	124	16	researchers	researcher	NOUN
admet-834	124	17	could	could	AUX
admet-834	124	18	be	be	AUX
admet-834	124	19	the	the	DET
admet-834	124	20	preferred	preferred	ADJ
admet-834	124	21	way	way	NOUN
admet-834	124	22	to	to	ADP
admet-834	124	23	further	further	ADJ
admet-834	124	24	analysis	analysis	NOUN
admet-834	124	25	.	.	PUNCT
admet-834	125	1	we	we	PRON
admet-834	125	2	hope	hope	VERB
admet-834	125	3	that	that	SCONJ
admet-834	125	4	this	this	DET
admet-834	125	5	weakness	weakness	NOUN
admet-834	125	6	can	can	AUX
admet-834	125	7	be	be	AUX
admet-834	125	8	overcome	overcome	VERB
admet-834	125	9	so	so	SCONJ
admet-834	125	10	that	that	SCONJ
admet-834	125	11	more	more	ADV
admet-834	125	12	reliable	reliable	ADJ
admet-834	125	13	methods	method	NOUN
admet-834	125	14	for	for	ADP
admet-834	125	15	prediction	prediction	NOUN
admet-834	125	16	of	of	ADP
admet-834	125	17	the	the	DET
admet-834	125	18	solubility	solubility	NOUN
admet-834	125	19	of	of	ADP
admet-834	125	20	compounds	compound	NOUN
admet-834	125	21	lying	lie	VERB
admet-834	125	22	in	in	ADP
admet-834	125	23	the	the	DET
admet-834	125	24	bro5	bro5	NOUN
admet-834	125	25	chemical	chemical	NOUN
admet-834	125	26	space	space	NOUN
admet-834	125	27	can	can	AUX
admet-834	125	28	be	be	AUX
admet-834	125	29	developed	develop	VERB
admet-834	125	30	.	.	PUNCT
admet-834	126	1	admet	admet	PROPN
admet-834	126	2	&	&	CCONJ
admet-834	126	3	dmpk	dmpk	PROPN
admet-834	126	4	8(3	8(3	NUM
admet-834	126	5	)	)	PUNCT
admet-834	126	6	(	(	PUNCT
admet-834	126	7	2020	2020	NUM
admet-834	126	8	)	)	PUNCT
admet-834	126	9	207	207	NUM
admet-834	126	10	-	-	SYM
admet-834	126	11	214	214	NUM
admet-834	126	12	solubility	solubility	NOUN
admet-834	126	13	prediction	prediction	NOUN
admet-834	126	14	in	in	ADP
admet-834	126	15	the	the	DET
admet-834	126	16	bro5	bro5	NOUN
admet-834	126	17	chemical	chemical	PROPN
admet-834	126	18	space	space	NOUN
admet-834	126	19	doi	doi	PROPN
admet-834	126	20	:	:	PUNCT
admet-834	126	21	https://dx.doi.org/10.5599/admet.834	https://dx.doi.org/10.5599/admet.834	NOUN
admet-834	126	22	213	213	NUM
admet-834	126	23	acknowledgements	acknowledgement	NOUN
admet-834	126	24	:	:	PUNCT
admet-834	126	25	yuriy	yuriy	PROPN
admet-834	126	26	abramov	abramov	PROPN
admet-834	126	27	and	and	CCONJ
admet-834	126	28	gilles	gilles	PROPN
admet-834	126	29	goetz	goetz	PROPN
admet-834	126	30	are	be	AUX
admet-834	126	31	kindly	kindly	ADV
admet-834	126	32	acknowledged	acknowledge	VERB
admet-834	126	33	for	for	ADP
admet-834	126	34	sharing	share	VERB
admet-834	126	35	their	their	PRON
admet-834	126	36	expertise	expertise	NOUN
admet-834	126	37	in	in	ADP
admet-834	126	38	the	the	DET
admet-834	126	39	field	field	NOUN
admet-834	126	40	.	.	PUNCT
admet-834	127	1	we	we	PRON
admet-834	127	2	thank	thank	VERB
admet-834	127	3	openeye	openeye	NOUN
admet-834	127	4	scientific	scientific	ADJ
admet-834	127	5	software	software	NOUN
admet-834	127	6	and	and	CCONJ
admet-834	127	7	chemaxon	chemaxon	VERB
admet-834	127	8	for	for	ADP
admet-834	127	9	providing	provide	VERB
admet-834	127	10	free	free	ADJ
admet-834	127	11	academic	academic	ADJ
admet-834	127	12	licenses	license	NOUN
admet-834	127	13	.	.	PUNCT
admet-834	128	1	conflict	conflict	NOUN
admet-834	128	2	of	of	ADP
admet-834	128	3	interest	interest	NOUN
admet-834	128	4	:	:	PUNCT
admet-834	128	5	none	none	NOUN
admet-834	128	6	.	.	PUNCT
admet-834	129	1	references	reference	NOUN
admet-834	129	2	[	[	X
admet-834	129	3	1	1	NUM
admet-834	129	4	]	]	X
admet-834	129	5	e.h	e.h	PROPN
admet-834	129	6	.	.	PROPN
admet-834	129	7	kerns	kerns	PROPN
admet-834	129	8	,	,	PUNCT
admet-834	129	9	l.	l.	PROPN
admet-834	129	10	di	di	PROPN
admet-834	129	11	.	.	PROPN
admet-834	129	12	pharmaceutical	pharmaceutical	NOUN
admet-834	129	13	profiling	profiling	NOUN
admet-834	129	14	in	in	ADP
admet-834	129	15	drug	drug	NOUN
admet-834	129	16	discovery	discovery	NOUN
admet-834	129	17	.	.	PUNCT
admet-834	130	1	drug	drug	NOUN
admet-834	130	2	discovery	discovery	PROPN
admet-834	130	3	today	today	NOUN
admet-834	130	4	8(7	8(7	NUM
admet-834	130	5	)	)	PUNCT
admet-834	130	6	(	(	PUNCT
admet-834	130	7	2003	2003	NUM
admet-834	130	8	)	)	PUNCT
admet-834	130	9	316	316	NUM
admet-834	130	10	–	–	PUNCT
admet-834	130	11	23	23	NUM
admet-834	130	12	.	.	PUNCT
admet-834	131	1	https://doi.org/10.1016/s1359-6446(03)02649-7	https://doi.org/10.1016/s1359-6446(03)02649-7	ADJ
admet-834	131	2	.	.	PUNCT
admet-834	132	1	[	[	X
admet-834	132	2	2	2	NUM
admet-834	132	3	]	]	X
admet-834	132	4	s.b	s.b	PROPN
admet-834	132	5	.	.	PROPN
admet-834	133	1	bunally	bunally	ADV
admet-834	133	2	,	,	PUNCT
admet-834	133	3	c.n	c.n	PROPN
admet-834	133	4	.	.	PROPN
admet-834	133	5	luscombe	luscombe	PROPN
admet-834	133	6	,	,	PUNCT
admet-834	133	7	r.j	r.j	PROPN
admet-834	133	8	.	.	PROPN
admet-834	133	9	young	young	PROPN
admet-834	133	10	.	.	PUNCT
admet-834	134	1	using	use	VERB
admet-834	134	2	physicochemical	physicochemical	ADJ
admet-834	134	3	measurements	measurement	NOUN
admet-834	134	4	to	to	PART
admet-834	134	5	influence	influence	VERB
admet-834	134	6	better	well	ADJ
admet-834	134	7	compound	compound	NOUN
admet-834	134	8	design	design	NOUN
admet-834	134	9	.	.	PUNCT
admet-834	135	1	slas	slas	PROPN
admet-834	135	2	discovery	discovery	PROPN
admet-834	135	3	24(8	24(8	PROPN
admet-834	135	4	)	)	PUNCT
admet-834	135	5	(	(	PUNCT
admet-834	135	6	2019	2019	NUM
admet-834	135	7	)	)	PUNCT
admet-834	136	1	791–801	791–801	NUM
admet-834	136	2	.	.	PUNCT
admet-834	137	1	https://doi.org/10.1177/2472555219859845	https://doi.org/10.1177/2472555219859845	ADJ
admet-834	137	2	.	.	PUNCT
admet-834	138	1	[	[	X
admet-834	138	2	3	3	X
admet-834	138	3	]	]	X
admet-834	138	4	l.	l.	PROPN
admet-834	138	5	di	di	PROPN
admet-834	138	6	,	,	PUNCT
admet-834	138	7	p.	p.	NOUN
admet-834	138	8	v.	v.	ADP
admet-834	138	9	fish	fish	NOUN
admet-834	138	10	,	,	PUNCT
admet-834	138	11	t.	t.	PROPN
admet-834	138	12	mano	mano	PROPN
admet-834	138	13	.	.	PUNCT
admet-834	139	1	bridging	bridging	NOUN
admet-834	139	2	solubility	solubility	NOUN
admet-834	139	3	between	between	ADP
admet-834	139	4	drug	drug	NOUN
admet-834	139	5	discovery	discovery	NOUN
admet-834	139	6	and	and	CCONJ
admet-834	139	7	development	development	NOUN
admet-834	139	8	.	.	PUNCT
admet-834	140	1	drug	drug	NOUN
admet-834	140	2	discovery	discovery	PROPN
admet-834	140	3	today	today	NOUN
admet-834	140	4	17(9	17(9	PROPN
admet-834	140	5	-	-	SYM
admet-834	140	6	10	10	NUM
admet-834	140	7	)	)	PUNCT
admet-834	140	8	(	(	PUNCT
admet-834	140	9	2012	2012	NUM
admet-834	140	10	)	)	PUNCT
admet-834	140	11	486–495	486–495	NUM
admet-834	140	12	.	.	PUNCT
admet-834	141	1	https://doi.org/10.1016/j.drudis.2011.11.007	https://doi.org/10.1016/j.drudis.2011.11.007	PROPN
admet-834	141	2	.	.	PUNCT
admet-834	142	1	[	[	X
admet-834	142	2	4	4	NUM
admet-834	142	3	]	]	PUNCT
admet-834	142	4	a.	a.	NOUN
admet-834	142	5	avdeef	avdeef	PROPN
admet-834	142	6	.	.	PUNCT
admet-834	143	1	prediction	prediction	NOUN
admet-834	143	2	of	of	ADP
admet-834	143	3	aqueous	aqueous	ADJ
admet-834	143	4	intrinsic	intrinsic	ADJ
admet-834	143	5	solubility	solubility	NOUN
admet-834	143	6	of	of	ADP
admet-834	143	7	druglike	druglike	ADJ
admet-834	143	8	molecules	molecule	NOUN
admet-834	143	9	using	use	VERB
admet-834	143	10	random	random	ADJ
admet-834	143	11	forest	forest	NOUN
admet-834	143	12	regression	regression	NOUN
admet-834	143	13	trained	train	VERB
admet-834	143	14	with	with	ADP
admet-834	143	15	wiki	wiki	PROPN
admet-834	143	16	-	-	PUNCT
admet-834	143	17	ps	ps	PROPN
admet-834	143	18	0	0	NUM
admet-834	143	19	database	database	NOUN
admet-834	143	20	.	.	PUNCT
admet-834	144	1	admet	admet	PROPN
admet-834	144	2	&	&	CCONJ
admet-834	144	3	dmpk	dmpk	PROPN
admet-834	144	4	8(1	8(1	NOUN
admet-834	144	5	)	)	PUNCT
admet-834	144	6	(	(	PUNCT
admet-834	144	7	2020	2020	NUM
admet-834	144	8	)	)	PUNCT
admet-834	144	9	29	29	NUM
admet-834	144	10	-	-	SYM
admet-834	144	11	77	77	NUM
admet-834	144	12	.	.	PUNCT
admet-834	145	1	http://dx.doi.org/10.5599/admet.766	http://dx.doi.org/10.5599/admet.766	NOUN
admet-834	146	1	[	[	X
admet-834	146	2	5	5	NUM
admet-834	146	3	]	]	PUNCT
admet-834	146	4	c.a.s	c.a.s	PROPN
admet-834	146	5	.	.	PUNCT
admet-834	146	6	bergström	bergström	PROPN
admet-834	146	7	,	,	PUNCT
admet-834	147	1	r.	r.	PROPN
admet-834	147	2	holm	holm	PROPN
admet-834	147	3	,	,	PUNCT
admet-834	147	4	s.a	s.a	PROPN
admet-834	147	5	.	.	PROPN
admet-834	147	6	jørgensen	jørgensen	PROPN
admet-834	147	7	,	,	PUNCT
admet-834	147	8	s.b.e	s.b.e	NOUN
admet-834	147	9	.	.	PUNCT
admet-834	147	10	andersson	andersson	PROPN
admet-834	147	11	,	,	PUNCT
admet-834	147	12	p.	p.	PROPN
admet-834	147	13	artursson	artursson	PROPN
admet-834	147	14	,	,	PUNCT
admet-834	147	15	s.	s.	PROPN
admet-834	147	16	beato	beato	PROPN
admet-834	147	17	,	,	PUNCT
admet-834	147	18	a.	a.	PROPN
admet-834	147	19	borde	borde	PROPN
admet-834	147	20	,	,	PUNCT
admet-834	147	21	k.	k.	PROPN
admet-834	147	22	box	box	PROPN
admet-834	147	23	,	,	PUNCT
admet-834	147	24	m.	m.	NOUN
admet-834	147	25	brewster	brewster	NOUN
admet-834	147	26	,	,	PUNCT
admet-834	147	27	j.	j.	PROPN
admet-834	147	28	dressman	dressman	PROPN
admet-834	147	29	,	,	PUNCT
admet-834	147	30	k.i	k.i	PROPN
admet-834	147	31	.	.	PUNCT
admet-834	148	1	feng	feng	PROPN
admet-834	148	2	,	,	PUNCT
admet-834	148	3	g.	g.	PROPN
admet-834	148	4	halbert	halbert	PROPN
admet-834	148	5	,	,	PUNCT
admet-834	148	6	e.	e.	PROPN
admet-834	148	7	kostewicz	kostewicz	PROPN
admet-834	148	8	,	,	PUNCT
admet-834	148	9	m.	m.	NOUN
admet-834	148	10	mcallister	mcallister	PROPN
admet-834	148	11	,	,	PUNCT
admet-834	148	12	u.	u.	PROPN
admet-834	148	13	muenster	muenster	PROPN
admet-834	148	14	,	,	PUNCT
admet-834	148	15	j.	j.	PROPN
admet-834	148	16	thinnes	thinnes	PROPN
admet-834	148	17	,	,	PUNCT
admet-834	148	18	r.	r.	PROPN
admet-834	148	19	taylor	taylor	PROPN
admet-834	148	20	,	,	PUNCT
admet-834	148	21	a.	a.	NOUN
admet-834	148	22	mullertz	mullertz	NOUN
admet-834	148	23	.	.	PUNCT
admet-834	149	1	early	early	ADJ
admet-834	149	2	pharmaceutical	pharmaceutical	NOUN
admet-834	149	3	profiling	profiling	NOUN
admet-834	149	4	to	to	PART
admet-834	149	5	predict	predict	VERB
admet-834	149	6	oral	oral	ADJ
admet-834	149	7	drug	drug	NOUN
admet-834	149	8	absorption	absorption	NOUN
admet-834	149	9	:	:	PUNCT
admet-834	149	10	current	current	ADJ
admet-834	149	11	status	status	NOUN
admet-834	149	12	and	and	CCONJ
admet-834	149	13	unmet	unmet	NOUN
admet-834	149	14	needs	need	NOUN
admet-834	149	15	.	.	PUNCT
admet-834	150	1	european	european	PROPN
admet-834	150	2	journal	journal	PROPN
admet-834	150	3	of	of	ADP
admet-834	150	4	pharmaceutical	pharmaceutical	PROPN
admet-834	150	5	sciences	science	NOUN
admet-834	150	6	57	57	NUM
admet-834	150	7	(	(	PUNCT
admet-834	150	8	2014	2014	NUM
admet-834	150	9	)	)	PUNCT
admet-834	150	10	173–199	173–199	NUM
admet-834	150	11	.	.	PUNCT
admet-834	151	1	https://doi.org/10.1016/j.ejps.2013.10.015	https://doi.org/10.1016/j.ejps.2013.10.015	PROPN
admet-834	151	2	.	.	PUNCT
admet-834	152	1	[	[	X
admet-834	152	2	6	6	NUM
admet-834	152	3	]	]	PUNCT
admet-834	152	4	c.a.s	c.a.s	PROPN
admet-834	152	5	.	.	PUNCT
admet-834	152	6	bergström	bergström	NOUN
admet-834	152	7	,	,	PUNCT
admet-834	152	8	p.	p.	NOUN
admet-834	152	9	larsson	larsson	PROPN
admet-834	152	10	.	.	PUNCT
admet-834	153	1	computational	computational	ADJ
admet-834	153	2	prediction	prediction	NOUN
admet-834	153	3	of	of	ADP
admet-834	153	4	drug	drug	NOUN
admet-834	153	5	solubility	solubility	NOUN
admet-834	153	6	in	in	ADP
admet-834	153	7	water	water	NOUN
admet-834	153	8	-	-	PUNCT
admet-834	153	9	based	base	VERB
admet-834	153	10	systems	system	NOUN
admet-834	153	11	:	:	PUNCT
admet-834	153	12	qualitative	qualitative	ADJ
admet-834	153	13	and	and	CCONJ
admet-834	153	14	quantitative	quantitative	ADJ
admet-834	153	15	approaches	approach	NOUN
admet-834	153	16	used	use	VERB
admet-834	153	17	in	in	ADP
admet-834	153	18	the	the	DET
admet-834	153	19	current	current	ADJ
admet-834	153	20	drug	drug	NOUN
admet-834	153	21	discovery	discovery	NOUN
admet-834	153	22	and	and	CCONJ
admet-834	153	23	development	development	NOUN
admet-834	153	24	setting	setting	NOUN
admet-834	153	25	.	.	PUNCT
admet-834	154	1	international	international	ADJ
admet-834	154	2	journal	journal	NOUN
admet-834	154	3	of	of	ADP
admet-834	154	4	pharmaceutics	pharmaceutic	NOUN
admet-834	154	5	540(1	540(1	NUM
admet-834	154	6	-	-	SYM
admet-834	154	7	2	2	NUM
admet-834	154	8	)	)	PUNCT
admet-834	154	9	(	(	PUNCT
admet-834	154	10	2018	2018	NUM
admet-834	154	11	)	)	PUNCT
admet-834	154	12	185–193	185–193	NUM
admet-834	154	13	.	.	PUNCT
admet-834	155	1	https://doi.org/10.1016/j.ijpharm.2018.01.044	https://doi.org/10.1016/j.ijpharm.2018.01.044	X
admet-834	155	2	.	.	PUNCT
admet-834	156	1	[	[	X
admet-834	156	2	7	7	X
admet-834	156	3	]	]	X
admet-834	156	4	y.a	y.a	PROPN
admet-834	156	5	.	.	PROPN
admet-834	156	6	abramov	abramov	PROPN
admet-834	156	7	,	,	PUNCT
admet-834	156	8	g.	g.	PROPN
admet-834	156	9	sun	sun	PROPN
admet-834	156	10	,	,	PUNCT
admet-834	156	11	q.	q.	PROPN
admet-834	156	12	zeng	zeng	PROPN
admet-834	156	13	,	,	PUNCT
admet-834	156	14	q.	q.	PROPN
admet-834	156	15	zeng	zeng	PROPN
admet-834	156	16	,	,	PUNCT
admet-834	156	17	m.	m.	PROPN
admet-834	156	18	yang	yang	PROPN
admet-834	156	19	.	.	PUNCT
admet-834	157	1	guiding	guide	VERB
admet-834	157	2	lead	lead	NOUN
admet-834	157	3	optimization	optimization	NOUN
admet-834	157	4	for	for	ADP
admet-834	157	5	solubility	solubility	NOUN
admet-834	157	6	improvement	improvement	NOUN
admet-834	157	7	with	with	ADP
admet-834	157	8	physics	physics	NOUN
admet-834	157	9	-	-	PUNCT
admet-834	157	10	based	base	VERB
admet-834	157	11	modeling	modeling	NOUN
admet-834	157	12	.	.	PUNCT
admet-834	158	1	molecular	molecular	ADJ
admet-834	158	2	pharmaceutics	pharmaceutic	NOUN
admet-834	158	3	17(2	17(2	NUM
admet-834	158	4	)	)	PUNCT
admet-834	158	5	(	(	PUNCT
admet-834	158	6	2020	2020	NUM
admet-834	158	7	)	)	PUNCT
admet-834	159	1	666–673	666–673	NUM
admet-834	159	2	.	.	PUNCT
admet-834	160	1	https://doi.org/10.1021/acs.molpharmaceut.9b01138	https://doi.org/10.1021/acs.molpharmaceut.9b01138	PROPN
admet-834	160	2	.	.	PUNCT
admet-834	161	1	[	[	X
admet-834	161	2	8	8	NUM
admet-834	161	3	]	]	X
admet-834	161	4	y.a	y.a	PROPN
admet-834	161	5	.	.	PROPN
admet-834	161	6	abramov	abramov	PROPN
admet-834	161	7	.	.	PUNCT
admet-834	162	1	major	major	ADJ
admet-834	162	2	source	source	NOUN
admet-834	162	3	of	of	ADP
admet-834	162	4	error	error	NOUN
admet-834	162	5	in	in	ADP
admet-834	162	6	qspr	qspr	ADJ
admet-834	162	7	prediction	prediction	NOUN
admet-834	162	8	of	of	ADP
admet-834	162	9	intrinsic	intrinsic	ADJ
admet-834	162	10	thermodynamic	thermodynamic	ADJ
admet-834	162	11	solubility	solubility	NOUN
admet-834	162	12	of	of	ADP
admet-834	162	13	drugs	drug	NOUN
admet-834	162	14	:	:	PUNCT
admet-834	162	15	solid	solid	ADJ
admet-834	162	16	vs	vs	ADP
admet-834	162	17	nonsolid	nonsolid	ADJ
admet-834	162	18	state	state	NOUN
admet-834	162	19	contributions	contribution	NOUN
admet-834	162	20	?	?	PUNCT
admet-834	163	1	molecular	molecular	ADJ
admet-834	163	2	pharmaceutics	pharmaceutic	NOUN
admet-834	163	3	12(6	12(6	NUM
admet-834	163	4	)	)	PUNCT
admet-834	163	5	(	(	PUNCT
admet-834	163	6	2015	2015	NUM
admet-834	163	7	)	)	PUNCT
admet-834	163	8	2126–2141	2126–2141	NUM
admet-834	163	9	.	.	PUNCT
admet-834	164	1	https://doi.org/10.1021/acs.molpharmaceut.5b00119	https://doi.org/10.1021/acs.molpharmaceut.5b00119	X
admet-834	164	2	.	.	PUNCT
admet-834	165	1	[	[	X
admet-834	165	2	9	9	NUM
admet-834	165	3	]	]	SYM
admet-834	165	4	b.c	b.c	PROPN
admet-834	165	5	.	.	PROPN
admet-834	165	6	doak	doak	PROPN
admet-834	165	7	,	,	PUNCT
admet-834	165	8	j.	j.	PROPN
admet-834	165	9	zheng	zheng	PROPN
admet-834	165	10	,	,	PUNCT
admet-834	165	11	d.	d.	PROPN
admet-834	165	12	dobritzsch	dobritzsch	PROPN
admet-834	165	13	,	,	PUNCT
admet-834	165	14	j.	j.	PROPN
admet-834	165	15	kihlberg	kihlberg	PROPN
admet-834	165	16	.	.	PUNCT
admet-834	166	1	how	how	SCONJ
admet-834	166	2	beyond	beyond	ADP
admet-834	166	3	rule	rule	NOUN
admet-834	166	4	of	of	ADP
admet-834	166	5	5	5	NUM
admet-834	166	6	drugs	drug	NOUN
admet-834	166	7	and	and	CCONJ
admet-834	166	8	clinical	clinical	ADJ
admet-834	166	9	candidates	candidate	NOUN
admet-834	166	10	bind	bind	VERB
admet-834	166	11	to	to	ADP
admet-834	166	12	their	their	PRON
admet-834	166	13	targets	target	NOUN
admet-834	166	14	.	.	PUNCT
admet-834	167	1	journal	journal	NOUN
admet-834	167	2	of	of	ADP
admet-834	167	3	medicinal	medicinal	ADJ
admet-834	167	4	chemistry	chemistry	NOUN
admet-834	167	5	59(6	59(6	PROPN
admet-834	167	6	)	)	PUNCT
admet-834	167	7	(	(	PUNCT
admet-834	167	8	2016	2016	NUM
admet-834	167	9	)	)	PUNCT
admet-834	167	10	2312–2327	2312–2327	NUM
admet-834	167	11	.	.	PUNCT
admet-834	168	1	https://doi.org/10.1021/acs.jmedchem.5b01286	https://doi.org/10.1021/acs.jmedchem.5b01286	ADJ
admet-834	168	2	.	.	PUNCT
admet-834	169	1	[	[	X
admet-834	169	2	10	10	NUM
admet-834	169	3	]	]	PUNCT
admet-834	169	4	p.	p.	PROPN
admet-834	169	5	matsson	matsson	PROPN
admet-834	169	6	,	,	PUNCT
admet-834	169	7	b.c	b.c	PROPN
admet-834	169	8	.	.	PROPN
admet-834	169	9	doak	doak	PROPN
admet-834	169	10	,	,	PUNCT
admet-834	169	11	b.	b.	PROPN
admet-834	169	12	over	over	PROPN
admet-834	169	13	,	,	PUNCT
admet-834	170	1	j.	j.	PROPN
admet-834	170	2	kihlberg	kihlberg	PROPN
admet-834	170	3	.	.	PUNCT
admet-834	171	1	cell	cell	NOUN
admet-834	171	2	permeability	permeability	NOUN
admet-834	171	3	beyond	beyond	ADP
admet-834	171	4	the	the	DET
admet-834	171	5	rule	rule	NOUN
admet-834	171	6	of	of	ADP
admet-834	171	7	5	5	NUM
admet-834	171	8	.	.	PUNCT
admet-834	172	1	advanced	advanced	ADJ
admet-834	172	2	drug	drug	NOUN
admet-834	172	3	delivery	delivery	NOUN
admet-834	172	4	reviews	review	VERB
admet-834	172	5	101	101	NUM
admet-834	172	6	(	(	PUNCT
admet-834	172	7	2016	2016	NUM
admet-834	172	8	)	)	PUNCT
admet-834	172	9	42	42	NUM
admet-834	172	10	-	-	SYM
admet-834	172	11	61	61	NUM
admet-834	172	12	.	.	PUNCT
admet-834	173	1	https://doi.org/10.1016/j.addr.2016.03.013	https://doi.org/10.1016/j.addr.2016.03.013	PRON
admet-834	174	1	[	[	PUNCT
admet-834	174	2	11	11	NUM
admet-834	174	3	]	]	X
admet-834	174	4	g.	g.	PROPN
admet-834	174	5	caron	caron	PROPN
admet-834	174	6	,	,	PUNCT
admet-834	174	7	j.	j.	PROPN
admet-834	174	8	kihlberg	kihlberg	PROPN
admet-834	174	9	,	,	PUNCT
admet-834	174	10	g.	g.	PROPN
admet-834	174	11	ermondi	ermondi	PROPN
admet-834	174	12	.	.	PUNCT
admet-834	175	1	intramolecular	intramolecular	ADJ
admet-834	175	2	hydrogen	hydrogen	NOUN
admet-834	175	3	bonding	bonding	NOUN
admet-834	175	4	:	:	PUNCT
admet-834	175	5	an	an	DET
admet-834	175	6	opportunity	opportunity	NOUN
admet-834	175	7	for	for	ADP
admet-834	175	8	improved	improved	ADJ
admet-834	175	9	design	design	NOUN
admet-834	175	10	in	in	ADP
admet-834	175	11	medicinal	medicinal	ADJ
admet-834	175	12	chemistry	chemistry	NOUN
admet-834	175	13	.	.	PUNCT
admet-834	176	1	medicinal	medicinal	ADJ
admet-834	176	2	research	research	NOUN
admet-834	176	3	reviews	review	NOUN
admet-834	176	4	39(5	39(5	NOUN
admet-834	176	5	)	)	PUNCT
admet-834	176	6	(	(	PUNCT
admet-834	176	7	2020	2020	NUM
admet-834	176	8	)	)	PUNCT
admet-834	176	9	1707	1707	NUM
admet-834	176	10	-	-	SYM
admet-834	176	11	1729	1729	NUM
admet-834	176	12	.	.	PUNCT
admet-834	177	1	https://doi.org/10.1002/med.21562	https://doi.org/10.1002/med.21562	PROPN
admet-834	177	2	.	.	PUNCT
admet-834	178	1	[	[	X
admet-834	178	2	12	12	NUM
admet-834	178	3	]	]	PUNCT
admet-834	178	4	m.	m.	NOUN
admet-834	178	5	rossi	rossi	PROPN
admet-834	178	6	sebastiano	sebastiano	PROPN
admet-834	178	7	,	,	PUNCT
admet-834	178	8	b.c	b.c	PROPN
admet-834	178	9	doak	doak	PROPN
admet-834	178	10	,	,	PUNCT
admet-834	178	11	m.	m.	NOUN
admet-834	178	12	backlund	backlund	PROPN
admet-834	178	13	,	,	PUNCT
admet-834	178	14	v.	v.	ADP
admet-834	178	15	poongavanam	poongavanam	PROPN
admet-834	178	16	,	,	PUNCT
admet-834	178	17	b.	b.	PROPN
admet-834	178	18	over	over	PROPN
admet-834	178	19	,	,	PUNCT
admet-834	178	20	g.	g.	PROPN
admet-834	178	21	ermondi	ermondi	PROPN
admet-834	178	22	,	,	PUNCT
admet-834	178	23	g.	g.	PROPN
admet-834	178	24	caron	caron	PROPN
admet-834	178	25	,	,	PUNCT
admet-834	178	26	p.	p.	PROPN
admet-834	178	27	matsson	matsson	PROPN
admet-834	178	28	,	,	PUNCT
admet-834	178	29	j.	j.	PROPN
admet-834	178	30	kihlberg	kihlberg	PROPN
admet-834	178	31	.	.	PUNCT
admet-834	179	1	impact	impact	NOUN
admet-834	179	2	of	of	ADP
admet-834	179	3	dynamically	dynamically	ADV
admet-834	179	4	exposed	expose	VERB
admet-834	179	5	polarity	polarity	NOUN
admet-834	179	6	on	on	ADP
admet-834	179	7	permeability	permeability	NOUN
admet-834	179	8	and	and	CCONJ
admet-834	179	9	solubility	solubility	NOUN
admet-834	179	10	of	of	ADP
admet-834	179	11	chameleonic	chameleonic	ADJ
admet-834	179	12	drugs	drug	NOUN
admet-834	179	13	beyond	beyond	ADP
admet-834	179	14	the	the	DET
admet-834	179	15	rule	rule	NOUN
admet-834	179	16	of	of	ADP
admet-834	179	17	5	5	NUM
admet-834	179	18	.	.	PUNCT
admet-834	179	19	journal	journal	PROPN
admet-834	179	20	of	of	ADP
admet-834	179	21	medicinal	medicinal	ADJ
admet-834	179	22	chemistry	chemistry	NOUN
admet-834	179	23	61(9	61(9	NOUN
admet-834	179	24	)	)	PUNCT
admet-834	179	25	(	(	PUNCT
admet-834	179	26	2018	2018	NUM
admet-834	179	27	)	)	PUNCT
admet-834	179	28	4189–4202	4189–4202	NUM
admet-834	179	29	.	.	PUNCT
admet-834	180	1	https://doi.org/10.1021/acs.jmedchem.8b00347	https://doi.org/10.1021/acs.jmedchem.8b00347	ADJ
admet-834	180	2	.	.	PUNCT
admet-834	181	1	[	[	X
admet-834	181	2	13	13	NUM
admet-834	181	3	]	]	X
admet-834	181	4	e.	e.	PROPN
admet-834	181	5	danelius	danelius	PROPN
admet-834	181	6	,	,	PUNCT
admet-834	181	7	v.	v.	ADP
admet-834	181	8	poongavanam	poongavanam	PROPN
admet-834	181	9	,	,	PUNCT
admet-834	181	10	s.	s.	PROPN
admet-834	181	11	peintner	peintner	PROPN
admet-834	181	12	,	,	PUNCT
admet-834	181	13	l.h.e	l.h.e	PROPN
admet-834	181	14	.	.	PUNCT
admet-834	181	15	wieske	wieske	PROPN
admet-834	181	16	,	,	PUNCT
admet-834	181	17	m.	m.	NOUN
admet-834	181	18	erdelyi	erdelyi	PROPN
admet-834	181	19	,	,	PUNCT
admet-834	181	20	j.	j.	PROPN
admet-834	181	21	kihlberg	kihlberg	PROPN
admet-834	181	22	.	.	PUNCT
admet-834	182	1	solution	solution	NOUN
admet-834	182	2	conformations	conformation	NOUN
admet-834	182	3	explain	explain	VERB
admet-834	182	4	the	the	DET
admet-834	182	5	chameleonic	chameleonic	ADJ
admet-834	182	6	behavior	behavior	NOUN
admet-834	182	7	of	of	ADP
admet-834	182	8	macrocyclic	macrocyclic	ADJ
admet-834	182	9	drugs	drug	NOUN
admet-834	182	10	.	.	PUNCT
admet-834	183	1	chemistry	chemistry	NOUN
admet-834	183	2	26(23	26(23	NOUN
admet-834	183	3	)	)	PUNCT
admet-834	183	4	(	(	PUNCT
admet-834	183	5	2020	2020	NUM
admet-834	183	6	)	)	PUNCT
admet-834	183	7	5231	5231	NUM
admet-834	183	8	-	-	SYM
admet-834	183	9	5244	5244	NUM
admet-834	183	10	.	.	PUNCT
admet-834	184	1	https://doi.org/10.1002/chem.201905599	https://doi.org/10.1002/chem.201905599	X
admet-834	184	2	.	.	PUNCT
admet-834	185	1	[	[	X
admet-834	185	2	14	14	NUM
admet-834	185	3	]	]	X
admet-834	185	4	v.	v.	CCONJ
admet-834	185	5	poongavanam	poongavanam	PROPN
admet-834	185	6	,	,	PUNCT
admet-834	185	7	e.	e.	PROPN
admet-834	185	8	danelius	danelius	PROPN
admet-834	185	9	,	,	PUNCT
admet-834	185	10	s.	s.	PROPN
admet-834	185	11	peintner	peintner	PROPN
admet-834	185	12	,	,	PUNCT
admet-834	185	13	l.	l.	PROPN
admet-834	185	14	alcaraz	alcaraz	PROPN
admet-834	185	15	,	,	PUNCT
admet-834	185	16	g.	g.	PROPN
admet-834	185	17	caron	caron	PROPN
admet-834	185	18	,	,	PUNCT
admet-834	185	19	m.d	m.d	PROPN
admet-834	185	20	.	.	PROPN
admet-834	185	21	cummings	cummings	PROPN
admet-834	185	22	,	,	PUNCT
admet-834	185	23	s.	s.	PROPN
admet-834	185	24	wlodek	wlodek	PROPN
admet-834	185	25	,	,	PUNCT
admet-834	185	26	m.	m.	NOUN
admet-834	185	27	erdelyi	erdelyi	NOUN
admet-834	185	28	,	,	PUNCT
admet-834	185	29	p.c.d	p.c.d	NOUN
admet-834	185	30	.	.	PUNCT
admet-834	186	1	hawkins	hawkins	PROPN
admet-834	186	2	,	,	PUNCT
admet-834	186	3	g.	g.	PROPN
admet-834	186	4	ermondi	ermondi	PROPN
admet-834	186	5	,	,	PUNCT
admet-834	186	6	j.	j.	PROPN
admet-834	186	7	kihlberg	kihlberg	PROPN
admet-834	186	8	.	.	PUNCT
admet-834	187	1	conformational	conformational	ADJ
admet-834	187	2	sampling	sampling	NOUN
admet-834	187	3	of	of	ADP
admet-834	187	4	macrocyclic	macrocyclic	ADJ
admet-834	187	5	drugs	drug	NOUN
admet-834	187	6	in	in	ADP
admet-834	187	7	different	different	ADJ
admet-834	187	8	environments	environment	NOUN
admet-834	187	9	–	–	PUNCT
admet-834	187	10	can	can	AUX
admet-834	187	11	we	we	PRON
admet-834	187	12	find	find	VERB
admet-834	187	13	the	the	DET
admet-834	187	14	relevant	relevant	ADJ
admet-834	187	15	conformations	conformation	NOUN
admet-834	187	16	?	?	PUNCT
admet-834	188	1	acs	acs	PROPN
admet-834	188	2	omega	omega	NOUN
admet-834	188	3	3(9	3(9	NUM
admet-834	188	4	)	)	PUNCT
admet-834	188	5	(	(	PUNCT
admet-834	188	6	2018	2018	NUM
admet-834	188	7	)	)	PUNCT
admet-834	188	8	1174211757	1174211757	NUM
admet-834	188	9	.	.	PUNCT
admet-834	189	1	https://doi.org/10.1021/acsomega.8b01379	https://doi.org/10.1021/acsomega.8b01379	PROPN
admet-834	189	2	https://dx.doi.org/10.5599/admet.834	https://dx.doi.org/10.5599/admet.834	ADJ
admet-834	189	3	https://doi.org/10.1016/s1359-6446(03)02649-7	https://doi.org/10.1016/s1359-6446(03)02649-7	ADJ
admet-834	189	4	https://doi.org/10.1177/%1f2472555219859845	https://doi.org/10.1177/%1f2472555219859845	NOUN
admet-834	189	5	https://doi.org/10.1177/%1f2472555219859845	https://doi.org/10.1177/%1f2472555219859845	NOUN
admet-834	189	6	https://doi.org/10.1016/j.drudis.2011.11.007	https://doi.org/10.1016/j.drudis.2011.11.007	PROPN
admet-834	189	7	http://dx.doi.org/10.5599/admet.766	http://dx.doi.org/10.5599/admet.766	PROPN
admet-834	189	8	http://dx.doi.org/10.5599/admet.766	http://dx.doi.org/10.5599/admet.766	NOUN
admet-834	189	9	https://doi.org/%1f10.1016/j.ejps.2013.10.015	https://doi.org/%1f10.1016/j.ejps.2013.10.015	PROPN
admet-834	189	10	https://doi.org/%1f10.1016/j.ejps.2013.10.015	https://doi.org/%1f10.1016/j.ejps.2013.10.015	PROPN
admet-834	190	1	https://doi.org/10.1016/j.ijpharm.2018.01.044	https://doi.org/10.1016/j.ijpharm.2018.01.044	X
admet-834	190	2	https://doi.org/10.1016/j.ijpharm.2018.01.044	https://doi.org/10.1016/j.ijpharm.2018.01.044	NOUN
admet-834	190	3	https://doi.org/10.1021/acs.molpharmaceut.5b00119	https://doi.org/10.1021/acs.molpharmaceut.5b00119	PROPN
admet-834	191	1	https://doi.org/10.1021/acs.jmedchem.5b01286	https://doi.org/10.1021/acs.jmedchem.5b01286	ADJ
admet-834	191	2	https://doi.org/10.1021/acs.jmedchem.5b01286	https://doi.org/10.1021/acs.jmedchem.5b01286	ADJ
admet-834	191	3	https://doi.org/10.1016/j.addr.2016.03.013	https://doi.org/10.1016/j.addr.2016.03.013	NOUN
admet-834	191	4	https://doi.org/10.1021/acs.jmedchem.8b00347	https://doi.org/10.1021/acs.jmedchem.8b00347	ADJ
admet-834	191	5	https://doi.org/10.1002/chem.201905599	https://doi.org/10.1002/chem.201905599	NOUN
admet-834	192	1	https://doi.org/10.1021/acsomega.8b01379	https://doi.org/10.1021/acsomega.8b01379	PROPN
admet-834	192	2	giulia	giulia	PROPN
admet-834	192	3	caron	caron	PROPN
admet-834	192	4	et	et	PROPN
admet-834	192	5	al	al	PROPN
admet-834	192	6	.	.	PROPN
admet-834	192	7	admet	admet	PROPN
admet-834	192	8	&	&	CCONJ
admet-834	192	9	dmpk	dmpk	PROPN
admet-834	192	10	8(3	8(3	NUM
admet-834	192	11	)	)	PUNCT
admet-834	192	12	(	(	PUNCT
admet-834	192	13	2020	2020	NUM
admet-834	192	14	)	)	PUNCT
admet-834	192	15	207	207	NUM
admet-834	192	16	-	-	SYM
admet-834	192	17	214	214	NUM
admet-834	192	18	214	214	NUM
admet-834	192	19	[	[	X
admet-834	192	20	15	15	NUM
admet-834	192	21	]	]	X
admet-834	192	22	g.	g.	PROPN
admet-834	192	23	caron	caron	PROPN
admet-834	192	24	,	,	PUNCT
admet-834	192	25	g.	g.	PROPN
admet-834	192	26	ermondi	ermondi	PROPN
admet-834	192	27	.	.	PUNCT
admet-834	193	1	molecular	molecular	ADJ
admet-834	193	2	descriptors	descriptor	NOUN
admet-834	193	3	for	for	ADP
admet-834	193	4	polarity	polarity	NOUN
admet-834	193	5	:	:	PUNCT
admet-834	193	6	the	the	DET
admet-834	193	7	need	need	NOUN
admet-834	193	8	of	of	ADP
admet-834	193	9	going	go	VERB
admet-834	193	10	beyond	beyond	ADP
admet-834	193	11	psa	psa	NOUN
admet-834	193	12	.	.	PUNCT
admet-834	194	1	future	future	PROPN
admet-834	194	2	med.chem	med.chem	PROPN
admet-834	194	3	.	.	PROPN
admet-834	194	4	8(17	8(17	NUM
admet-834	194	5	)	)	PUNCT
admet-834	194	6	(	(	PUNCT
admet-834	194	7	2016	2016	NUM
admet-834	194	8	)	)	PUNCT
admet-834	194	9	2013	2013	NUM
admet-834	194	10	-	-	SYM
admet-834	194	11	2016	2016	NUM
admet-834	194	12	.	.	PUNCT
admet-834	195	1	https://doi.org/10.4155/fmc-2016-0165	https://doi.org/10.4155/fmc-2016-0165	NOUN
admet-834	195	2	.	.	PUNCT
admet-834	196	1	[	[	X
admet-834	196	2	16	16	NUM
admet-834	196	3	]	]	PUNCT
admet-834	196	4	a.	a.	NOUN
admet-834	196	5	avdeef	avdeef	PROPN
admet-834	196	6	,	,	PUNCT
admet-834	196	7	m.	m.	PROPN
admet-834	196	8	kansy	kansy	PROPN
admet-834	196	9	.	.	PUNCT
admet-834	197	1	can	can	AUX
admet-834	197	2	small	small	ADJ
admet-834	197	3	drugs	drug	NOUN
admet-834	197	4	predict	predict	VERB
admet-834	197	5	the	the	DET
admet-834	197	6	intrinsic	intrinsic	ADJ
admet-834	197	7	aqueous	aqueous	ADJ
admet-834	197	8	solubility	solubility	NOUN
admet-834	197	9	of	of	ADP
admet-834	197	10	‘	'	PUNCT
admet-834	197	11	beyond	beyond	ADP
admet-834	197	12	rule	rule	NOUN
admet-834	197	13	of	of	ADP
admet-834	197	14	5	5	NUM
admet-834	197	15	’	'	PUNCT
admet-834	197	16	big	big	ADJ
admet-834	197	17	drugs	drug	NOUN
admet-834	197	18	.	.	PUNCT
admet-834	198	1	admet	admet	PROPN
admet-834	198	2	&	&	CCONJ
admet-834	198	3	dmpk	dmpk	PROPN
admet-834	198	4	(	(	PUNCT
admet-834	198	5	2020	2020	NUM
admet-834	198	6	)	)	PUNCT
admet-834	198	7	.	.	PUNCT
admet-834	199	1	doi	doi	NOUN
admet-834	199	2	:	:	PUNCT
admet-834	199	3	https://dx.doi.org/10.5599/admet.794	https://dx.doi.org/10.5599/admet.794	X
admet-834	199	4	.	.	PUNCT
admet-834	200	1	[	[	X
admet-834	200	2	17	17	NUM
admet-834	200	3	]	]	X
admet-834	200	4	a.t	a.t	PROPN
admet-834	200	5	.	.	PROPN
admet-834	200	6	bockus	bockus	PROPN
admet-834	200	7	,	,	PUNCT
admet-834	200	8	j.a	j.a	PROPN
admet-834	200	9	.	.	PROPN
admet-834	200	10	schwochert	schwochert	PROPN
admet-834	200	11	,	,	PUNCT
admet-834	200	12	c.r	c.r	PROPN
admet-834	200	13	.	.	PROPN
admet-834	200	14	pye	pye	PROPN
admet-834	200	15	,	,	PUNCT
admet-834	200	16	c.e	c.e	PROPN
admet-834	200	17	.	.	PROPN
admet-834	200	18	townsend	townsend	PROPN
admet-834	200	19	,	,	PUNCT
admet-834	200	20	v.	v.	PROPN
admet-834	200	21	sok	sok	PROPN
admet-834	200	22	,	,	PUNCT
admet-834	200	23	m.a	m.a	PROPN
admet-834	200	24	.	.	PROPN
admet-834	200	25	bednarek	bednarek	PROPN
admet-834	200	26	,	,	PUNCT
admet-834	200	27	r.s	r.s	PROPN
admet-834	200	28	.	.	PROPN
admet-834	200	29	lokey	lokey	PROPN
admet-834	200	30	.	.	PUNCT
admet-834	201	1	going	go	VERB
admet-834	201	2	out	out	ADP
admet-834	201	3	on	on	ADP
admet-834	201	4	a	a	DET
admet-834	201	5	limb	limb	NOUN
admet-834	201	6	:	:	PUNCT
admet-834	201	7	delineating	delineate	VERB
admet-834	201	8	the	the	DET
admet-834	201	9	effects	effect	NOUN
admet-834	201	10	of	of	ADP
admet-834	201	11	 	 	SPACE
admet-834	201	12	-branching	-branching	PROPN
admet-834	201	13	,	,	PUNCT
admet-834	201	14	n	n	CCONJ
admet-834	201	15	-	-	PUNCT
admet-834	201	16	methylation	methylation	NOUN
admet-834	201	17	,	,	PUNCT
admet-834	201	18	and	and	CCONJ
admet-834	201	19	side	side	NOUN
admet-834	201	20	chain	chain	NOUN
admet-834	201	21	size	size	NOUN
admet-834	201	22	on	on	ADP
admet-834	201	23	the	the	DET
admet-834	201	24	passive	passive	ADJ
admet-834	201	25	permeability	permeability	NOUN
admet-834	201	26	,	,	PUNCT
admet-834	201	27	solubility	solubility	NOUN
admet-834	201	28	,	,	PUNCT
admet-834	201	29	and	and	CCONJ
admet-834	201	30	flexibility	flexibility	NOUN
admet-834	201	31	of	of	ADP
admet-834	201	32	sanguinamide	sanguinamide	NOUN
admet-834	201	33	a	a	DET
admet-834	201	34	analogues	analogue	NOUN
admet-834	201	35	.	.	PUNCT
admet-834	202	1	journal	journal	PROPN
admet-834	202	2	of	of	ADP
admet-834	202	3	medicinal	medicinal	ADJ
admet-834	202	4	chemistry	chemistry	NOUN
admet-834	202	5	58(18	58(18	NOUN
admet-834	202	6	)	)	PUNCT
admet-834	202	7	(	(	PUNCT
admet-834	202	8	2015	2015	NUM
admet-834	202	9	)	)	PUNCT
admet-834	202	10	7409–7418	7409–7418	NUM
admet-834	202	11	.	.	PUNCT
admet-834	203	1	https://doi.org/10.1021/acs.jmedchem.5b00919	https://doi.org/10.1021/acs.jmedchem.5b00919	NOUN
admet-834	203	2	.	.	PUNCT
admet-834	204	1	[	[	X
admet-834	204	2	18	18	NUM
admet-834	204	3	]	]	X
admet-834	204	4	j.	j.	PROPN
admet-834	204	5	schwochert	schwochert	PROPN
admet-834	204	6	,	,	PUNCT
admet-834	204	7	y.	y.	PROPN
admet-834	204	8	lao	lao	PROPN
admet-834	204	9	,	,	PUNCT
admet-834	204	10	c.r	c.r	PROPN
admet-834	204	11	.	.	PROPN
admet-834	204	12	pye	pye	PROPN
admet-834	204	13	,	,	PUNCT
admet-834	204	14	m.r	m.r	PROPN
admet-834	204	15	.	.	PROPN
admet-834	204	16	naylor	naylor	PROPN
admet-834	204	17	,	,	PUNCT
admet-834	204	18	p.	p.	PROPN
admet-834	204	19	v.	v.	PROPN
admet-834	205	1	desai	desai	PROPN
admet-834	205	2	,	,	PUNCT
admet-834	205	3	i.c	i.c	PROPN
admet-834	205	4	.	.	PROPN
admet-834	205	5	gonzalez	gonzalez	PROPN
admet-834	205	6	valcarcel	valcarcel	PROPN
admet-834	205	7	,	,	PUNCT
admet-834	205	8	j.a	j.a	PROPN
admet-834	205	9	.	.	PROPN
admet-834	205	10	barrett	barrett	PROPN
admet-834	205	11	,	,	PUNCT
admet-834	205	12	g.	g.	PROPN
admet-834	205	13	sawada	sawada	PROPN
admet-834	205	14	,	,	PUNCT
admet-834	205	15	m.j	m.j	PROPN
admet-834	205	16	.	.	PROPN
admet-834	205	17	blanco	blanco	PROPN
admet-834	205	18	,	,	PUNCT
admet-834	205	19	r.s	r.s	PROPN
admet-834	205	20	.	.	PROPN
admet-834	205	21	lokey	lokey	PROPN
admet-834	205	22	.	.	PUNCT
admet-834	206	1	stereochemistry	stereochemistry	NOUN
admet-834	206	2	balances	balance	VERB
admet-834	206	3	cell	cell	NOUN
admet-834	206	4	permeability	permeability	NOUN
admet-834	206	5	and	and	CCONJ
admet-834	206	6	solubility	solubility	NOUN
admet-834	206	7	in	in	ADP
admet-834	206	8	the	the	DET
admet-834	206	9	naturally	naturally	ADV
admet-834	206	10	derived	derive	VERB
admet-834	206	11	phepropeptin	phepropeptin	NOUN
admet-834	206	12	cyclic	cyclic	NOUN
admet-834	206	13	peptides	peptide	NOUN
admet-834	206	14	.	.	PUNCT
admet-834	207	1	acs	acs	PROPN
admet-834	207	2	medicinal	medicinal	ADJ
admet-834	207	3	chemistry	chemistry	NOUN
admet-834	207	4	letters	letter	NOUN
admet-834	207	5	7(8	7(8	NUM
admet-834	207	6	)	)	PUNCT
admet-834	207	7	(	(	PUNCT
admet-834	207	8	2016	2016	NUM
admet-834	207	9	)	)	PUNCT
admet-834	207	10	757	757	PROPN
admet-834	207	11	–	–	PUNCT
admet-834	207	12	761	761	NUM
admet-834	207	13	.	.	PUNCT
admet-834	208	1	https://doi.org/10.1021/acsmedchemlett.6b00100	https://doi.org/10.1021/acsmedchemlett.6b00100	PROPN
admet-834	208	2	.	.	PUNCT
admet-834	209	1	[	[	X
admet-834	209	2	19	19	NUM
admet-834	209	3	]	]	PUNCT
admet-834	209	4	b.	b.	NOUN
admet-834	209	5	over	over	ADV
admet-834	209	6	,	,	PUNCT
admet-834	209	7	p.	p.	PROPN
admet-834	209	8	matsson	matsson	PROPN
admet-834	209	9	,	,	PUNCT
admet-834	209	10	c.	c.	PROPN
admet-834	209	11	tyrchan	tyrchan	PROPN
admet-834	209	12	,	,	PUNCT
admet-834	209	13	p.	p.	PROPN
admet-834	209	14	artursson	artursson	PROPN
admet-834	209	15	,	,	PUNCT
admet-834	209	16	b.c	b.c	PROPN
admet-834	209	17	.	.	PROPN
admet-834	209	18	doak	doak	PROPN
admet-834	209	19	,	,	PUNCT
admet-834	209	20	m.a	m.a	PROPN
admet-834	209	21	.	.	PROPN
admet-834	209	22	foley	foley	PROPN
admet-834	209	23	,	,	PUNCT
admet-834	209	24	c.	c.	PROPN
admet-834	209	25	hilgendorf	hilgendorf	PROPN
admet-834	209	26	,	,	PUNCT
admet-834	209	27	s.e	s.e	PROPN
admet-834	209	28	.	.	PROPN
admet-834	209	29	johnston	johnston	PROPN
admet-834	209	30	,	,	PUNCT
admet-834	209	31	m.d	m.d	PROPN
admet-834	209	32	.	.	PROPN
admet-834	209	33	lee	lee	PROPN
admet-834	209	34	,	,	PUNCT
admet-834	209	35	r.j	r.j	PROPN
admet-834	209	36	.	.	PROPN
admet-834	209	37	lewis	lewis	PROPN
admet-834	209	38	,	,	PUNCT
admet-834	209	39	p.	p.	PROPN
admet-834	209	40	mccarren	mccarren	PROPN
admet-834	209	41	,	,	PUNCT
admet-834	209	42	g.	g.	PROPN
admet-834	209	43	muncipinto	muncipinto	PROPN
admet-834	209	44	,	,	PUNCT
admet-834	209	45	u.	u.	PROPN
admet-834	209	46	norinder	norinder	PROPN
admet-834	209	47	,	,	PUNCT
admet-834	209	48	m.w.d	m.w.d	PROPN
admet-834	209	49	.	.	PROPN
admet-834	209	50	perry	perry	PROPN
admet-834	209	51	,	,	PUNCT
admet-834	209	52	j.r	j.r	PROPN
admet-834	209	53	.	.	PROPN
admet-834	209	54	duvall	duvall	PROPN
admet-834	209	55	,	,	PUNCT
admet-834	209	56	j.	j.	PROPN
admet-834	209	57	kihlberg	kihlberg	PROPN
admet-834	209	58	.	.	PUNCT
admet-834	210	1	structural	structural	ADJ
admet-834	210	2	and	and	CCONJ
admet-834	210	3	conformational	conformational	ADJ
admet-834	210	4	determinants	determinant	NOUN
admet-834	210	5	of	of	ADP
admet-834	210	6	macrocycle	macrocycle	NOUN
admet-834	210	7	cell	cell	NOUN
admet-834	210	8	permeability	permeability	NOUN
admet-834	210	9	.	.	PUNCT
admet-834	211	1	nature	nature	NOUN
admet-834	211	2	chemical	chemical	NOUN
admet-834	211	3	biology	biology	NOUN
admet-834	211	4	12	12	NUM
admet-834	211	5	(	(	PUNCT
admet-834	211	6	2016	2016	NUM
admet-834	211	7	)	)	PUNCT
admet-834	211	8	1065–1074	1065–1074	NUM
admet-834	211	9	.	.	PUNCT
admet-834	212	1	https://doi.org/10.1038/nchembio.2203	https://doi.org/10.1038/nchembio.2203	PROPN
admet-834	212	2	.	.	PUNCT
admet-834	213	1	©	©	PROPN
admet-834	213	2	2020	2020	NUM
admet-834	213	3	by	by	ADP
admet-834	213	4	the	the	DET
admet-834	213	5	authors	author	NOUN
admet-834	213	6	;	;	PUNCT
admet-834	213	7	licensee	licensee	PROPN
admet-834	213	8	iapc	iapc	PROPN
admet-834	213	9	,	,	PUNCT
admet-834	213	10	zagreb	zagreb	PROPN
admet-834	213	11	,	,	PUNCT
admet-834	213	12	croatia	croatia	PROPN
admet-834	213	13	.	.	PUNCT
admet-834	214	1	this	this	DET
admet-834	214	2	article	article	NOUN
admet-834	214	3	is	be	AUX
admet-834	214	4	an	an	DET
admet-834	214	5	open	open	ADJ
admet-834	214	6	-	-	PUNCT
admet-834	214	7	access	access	NOUN
admet-834	214	8	article	article	NOUN
admet-834	214	9	distributed	distribute	VERB
admet-834	214	10	under	under	ADP
admet-834	214	11	the	the	DET
admet-834	214	12	terms	term	NOUN
admet-834	214	13	and	and	CCONJ
admet-834	214	14	conditions	condition	NOUN
admet-834	214	15	of	of	ADP
admet-834	214	16	the	the	DET
admet-834	214	17	creative	creative	ADJ
admet-834	214	18	commons	common	NOUN
admet-834	214	19	attribution	attribution	NOUN
admet-834	214	20	license	license	NOUN
admet-834	214	21	(	(	PUNCT
admet-834	214	22	http://creativecommons.org/licenses/by/3.0/	http://creativecommons.org/licenses/by/3.0/	PROPN
admet-834	214	23	)	)	PUNCT
admet-834	214	24	https://doi.org/10.4155/fmc-2016-0165	https://doi.org/10.4155/fmc-2016-0165	NOUN
admet-834	214	25	https://dx.doi.org/10.5599/admet.794	https://dx.doi.org/10.5599/admet.794	PROPN
admet-834	214	26	https://doi.org/10.1021/acs.jmedchem.5b00919	https://doi.org/10.1021/acs.jmedchem.5b00919	PROPN
admet-834	214	27	https://doi.org/10.1021/acsmedchemlett.6b00100	https://doi.org/10.1021/acsmedchemlett.6b00100	PROPN
admet-834	214	28	https://doi.org/10.1038/nchembio.2203	https://doi.org/10.1038/nchembio.2203	PRON
admet-834	214	29	http://creativecommons.org/licenses/by/3.0/	http://creativecommons.org/licenses/by/3.0/	PROPN