Table 2 Reported performances of the thermodynamic solubility models published from 2008 to 2014.

From: Will we ever be able to accurately predict solubility?

Year	Reference	Descriptors	Size	Dataset	Method	RMSE	R2
2008	Cheung et al.¹⁰⁵	MOE	110	Litterature	MLR	—	0.9
	Cheung et al.¹⁰⁵	MOE	110	Litterature	ANN	—	0.85
	Duchowicz et al.¹⁰⁶	Dragon	166	Merck Index	RM	—	0.85
	Huuskonen et al.⁴⁸	DayLight	191	AquaSol, Merck Index, ChemFinder & PhysProp	MLR	—	0.8
	Hughes et al.¹⁰⁷	cLopP & Tm	237	Bergström et al., Rytting et al. & Wassvik et al.	MLR	1.03	0.63
	Hughes et al.¹⁰⁷	cLopP & Tm	237	Bergström et al., Rytting et al. & Wassvik et al.	SVM	1.03	0.63
	Zhou et al.⁴⁹	ECFP	1,299	Huuskonen et al.	PLS	0.71	0.85
	Husskonen et al.⁴⁸	cLogP & Counts	365	AquaSol	MLR	—	0.87
	Du-Cuny et al.¹⁰⁸	LogP, Fragments & Index	2,473	Roche proprietary	PLS	0.42	0.84
	Obrezanova et al.¹⁰⁹	ATC, logP, Volume & MW	592	Syracuse	GP	0.71	0.88
2009	Wang et al.²¹	ATC,ClogP, MW	4,874	Delaney et al. & Huuskonen et al.	MLR	0.98	0.83
	Hewitt et al.⁵³	LogP, Tb & Dragon	104	SC1	MLR	0.95	0.74
	Hewitt et al.⁵³	LogP, Tb & Dragon	104	SC1	ANN	1.51	0.79
	Duchowicz & Castro¹¹⁰	Dragon	145	Merck Index	MLR	0.9	0.76
2010	Ghafourian & Bozorgi¹¹¹	ACD-Labs & TSAR 3D	141	Rytting et al.	SR	0.71	—
	Muratov et al.¹¹²	2D Simplex	290	Klampt et al.	PLS	—	0.81
	Cao et al.⁶⁵	Dragon	225	Llinas et al. & Merck Index	SVR	—	0.74
	Jain & Yalkowsky¹¹³	Activity coefficients, Melting Entropy & MP	883	AquaSol & EPA	TE	—	0.73
	Eric et al.¹¹⁴.	CODESSA	319	Rytting et al.	MLR	0.96	0.66
	Louis at al¹¹⁵	Marvin & Karselson	74	Bergstrom et al. & others	MLR	0.8	0.55
					ANN	0.74	0.59
					SVM	0.83	0.53
	Fatemi et al.¹¹⁶	LFER from ADME Boxes	145	Duchowicz et al.	MLR	0.92	0.71
					LS-SVM	0.73	0.85
					ANN	0.75	0.72
2012	Chevillard et al.⁶⁴	MOE, ADMET predictor & ISIDA	4,897	PhysProp, Huuskonen et al. & SC1	RF	0.51	0.62
						0.72	0.56
						0.89	0.23
	Slavica et al.⁵⁰	CODESSA	374	Eric Slavica et al.	CPANN	0.68	—
2013	Lusci et al.⁴⁷	2D Graph	1,144	Delaney et al.	UG-RNN	0.58	0.92
					UG-RNN-CR	0.79	0.86
					UG-RNN + logP	0.61	0.91
					UG-RNN-CR + log P	0.63	0.91
					2D kernel	0.61	0.91
	Salahinejad et al.¹¹⁷	VOLSURF, CPSA, Energy lattice and Sublimation enthalpie	4,376	PhysProp	MLR	—	0.9
2014	McDonagh et al.¹¹⁸	CDK	100	CSD	PLS	1.08	—
					RF	0.93
					SVR	1.17

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Table 2 Reported performances of the thermodynamic solubility models published from 2008 to 2014.

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