Approach	Desciptors	Sets	TP	FN	TN	FP	SE	SP	ACC
“Rule of 5” 1997 [70]	MW  >  500, MlogP > 4.15, HBD > 5, HBA > 10	Training External	397 47	103 3	198 11	302 39	0.794 0.940	0.396 0.22	0.595 0.580
Waterbeemd [81]	MW < 450, PSA < 90Å2, logD 1-4	Training External	219 30	281 29	416 43	84 7	0.438 0.600	0.832 0.860	0.635 0.730
Norinder [71]	N+O ≤ 5	Training External	496 50	4 0	59 5	441 45	0.992 1.000	0.118 0.100	0.555 0.550
Norinder [71]	ClogP-(N+O) > 0	Training External	345 36	155 14	304 34	196 16	0.690 0.720	0.608 0.680	0.649 0.700
Raub [74]	clogP < 4, TPSA 40-80Å2	Training External	178 23	322 27	394 37	106 13	0.356 0.460	0.644 0.740	0.572 0.600
Hitchcock [78]	PSA < 90Å2, HBD < 3, logP 2-5, logD2-5, W < 500	Training External	69 15	431 35	432 46	48 4	0.138 0.300	0.864 0.820	0.501 0.610
Wager [75]	MPO score ≥ 4.0 / < 4.0	Training External	342 34	158 16	256 18	244 32	0.684 0.680	0.512 0.360	0.598 0.520
LR	maxQ-,maxCa maxCa*maxCd	Training CV External	370 369 42	130 131 8	339 333 39	161 167 11	0.740 0.738 0.840	0.678 0.666 0.780	0.709 0.702 0.810
LR	maxQ-,maxC maxCa*maxCd MW, HBD,NCC,logD	Training CV External	382 384 43	118 116 7	340 336 38	160 164 12	0.764 0.768 0.860	0.680 0.672 0.760	0.722 0.720 0.810
RF	*	Training CV (out-of-bag) External	500 412 47	0 88 3	500 378 35	0 122 15	1.000 0.824 0.940	1.000 0.756 0.700	1.000 0.790 0.820
8SVM	**	Training External	448 46	52 4	403 38	97 12	0.896 0.920	0.806 0.760	0.851 0.840

Note. *α maxQ+ maxQ- ∑Q+ ∑Q+/α maxEa maxCa maxEamaxEd ∑Ca/α ∑Cd/α NRB NCC logDD pKa PSAed TPSA(N,O) MlogP;
**maxQ+ maxQ% ∑Q+ ∑Q+ /α maxEa maxCa maxCd maxEa*maxEd maxCa*maxCd ∑Ed ∑Ead ∑Ea /α ∑Ed/α ∑Ca /α ∑Cad/α MW HBD NRB NCC logPP logDD pKa PSAed TPSA(NO) MlogP AlogP