Activity	AUC LOO CV	Number of Compounds	IAP, 20-Fold CV, quantiles
			10%	50%	90%
11-Beta-hydroxysteroid dehydrogenase 2 inhibitor	0,9966	299	0,9935	0,9966	0,9967
5 Hydroxytryptamine 1A agonist	0,9923	1246	0,9919	0,9921	0,9923
5 Hydroxytryptamine 1B agonist	0,9941	114	0,9937	0,9941	0,9943
5 Hydroxytryptamine 2A agonist	0,9850	196	0,9837	0,9851	0,9853
5 Hydroxytryptamine 2B agonist	0,9848	112	0,9843	0,9850	0,9854
5 Hydroxytryptamine 2C antagonist	0,9874	1938	0,9869	0,9874	0,9874
5 Hydroxytryptamine 3 agonist	0,9844	114	0,9827	0,9847	0,9849
5 Hydroxytryptamine 4 agonist	0,9947	525	0,9946	0,9947	0,9947
5 Hydroxytryptamine uptake inhibitor	0,9880	5503	0,9877	0,9880	0,9881
ATPase inhibitor	0,9394	155	0,9367	0,9387	0,9401
Acetylcholine M1 receptor agonist	0,9928	1647	0,9927	0,9927	0,9928
Acetylcholine M1 receptor antagonist	0,9524	2149	0,9518	0,9523	0,9525
Acetylcholine M2 receptor agonist	0,9860	204	0,9853	0,9860	0,9862
Acetylcholine M2 receptor antagonist	0,9902	2064	0,9900	0,9902	0,9902
Acetylcholine M3 receptor agonist	0,9838	121	0,9837	0,9841	0,9843
Acetylcholine M3 receptor antagonist	0,9904	2197	0,9900	0,9903	0,9904
Acetylcholinesterase inhibitor	0,9719	3713	0,9713	0,9717	0,9722
Aconitate hydratase inhibitor	0,9933	22	0,9919	0,9936	0,9939
Acyl-CoA dehydrogenase inhibitor	0,9953	15	0,9953	0,9954	0,9957
Adenosine A1 receptor agonist	0,9976	539	0,9975	0,9976	0,9976
Adenosine A2a receptor antagonist	0,9870	2851	0,9869	0,9870	0,9871
Adenosine deaminase inhibitor	0,9909	249	0,9909	0,9910	0,9910
Adenylate cyclase I inhibitor	0,9980	54	0,9774	0,9980	0,9982
Adenylate cyclase inhibitor	0,9503	207	0,9485	0,9500	0,9512
Adenylate kinase inhibitor	0,9456	26	0,9364	0,9462	0,9493
Adrenaline uptake inhibitor	0,9901	3215	0,9897	0,9901	0,9901
Alcohol dehydrogenase inhibitor	0,9664	151	0,9659	0,9668	0,9672
Aldosterone antagonist	0,9839	226	0,9789	0,9839	0,9841
Alkaline phosphatase inhibitor	0,9496	419	0,9477	0,9495	0,9500
Alpha 1a adrenoreceptor agonist	0,9995	140	0,9994	0,9995	0,9995
Alpha 1a adrenoreceptor antagonist	0,9859	3345	0,9854	0,9858	0,9860
Alpha 1b adrenoreceptor antagonist	0,9873	1449	0,9863	0,9871	0,9874
Alpha 2a adrenoreceptor agonist	0,9970	24	0,9969	0,9971	0,9972
Alpha 2a adrenoreceptor antagonist	0,9827	724	0,9820	0,9825	0,9828
Alpha 2b adrenoreceptor agonist	0,9905	86	0,9902	0,9905	0,9906
Alpha-mannosidase inhibitor	0,9881	64	0,9867	0,9880	0,9886
Aminopeptidase A inhibitor	0,9995	67	0,9993	0,9995	0,9995
Aminopeptidase N inhibitor	0,9890	481	0,9889	0,9891	0,9892
Aminopeptidase P inhibitor	1,0000	10	1,0000	1,0000	1,0000
Androgen agonist	0,9830	633	0,9824	0,9830	0,9833
Androgen antagonist	0,9790	1855	0,9783	0,9790	0,9792
Arginase inhibitor	0,9973	81	0,9971	0,9974	0,9974
Argininosuccinate synthase inhibitor	0,9927	21	0,9924	0,9929	0,9930
Aryl hydrocarbon receptor agonist	0,9114	125	0,9051	0,9107	0,9128
Beta 1 adrenoreceptor agonist	0,9966	778	0,9965	0,9966	0,9966
Beta 1 adrenoreceptor antagonist	0,9896	872	0,9890	0,9894	0,9897
Beta 2 adrenoreceptor agonist	0,9745	2308	0,9737	0,9744	0,9747
Beta 2 adrenoreceptor antagonist	0,9910	884	0,9906	0,9910	0,9911
Bradykinin B1 receptor agonist	1,0000	8	1,0000	1,0000	1,0000
Bradykinin B2 receptor agonist	0,9999	9	0,9999	0,9999	0,9999
Butyrylcholinesterase inhibitor	0,9863	1734	0,9860	0,9861	0,9863
CYP1A2 inhibitor	0,9022	807	0,8998	0,9016	0,9022
CYP2C9 inhibitor	0,8789	3053	0,8760	0,8780	0,8789
CYP2D6 inhibitor	0,9101	3513	0,9091	0,9095	0,9100
CYP3A4 inhibitor	0,8971	6463	0,8961	0,8966	0,8972
Ca2+-transporting ATPase inhibitor	0,8723	12	0,8654	0,8745	0,8771
Calcium channel L-type blocker	0,9873	2108	0,9869	0,9872	0,9873
Cannabinoid CB1 receptor antagonist	0,9831	2616	0,9827	0,9830	0,9831
Cannabinoid CB2 receptor antagonist	0,9916	1223	0,9903	0,9916	0,9917
Carbamoyl-phosphate synthase (ammonia) inhibitor	0,9942	15	0,9922	0,9943	0,9944
Carbonic anhydrase I inhibitor	0,9929	2450	0,9928	0,9929	0,9929
Carbonic anhydrase II inhibitor	0,9928	3148	0,9926	0,9927	0,9928
Carbonic anhydrase inhibitor	0,9919	3698	0,9918	0,9919	0,9919
Catalase inhibitor	0,9886	69	0,9881	0,9888	0,9890
Catechol O methyltransferase inhibitor	0,9923	199	0,9924	0,9924	0,9924
Cyclooxygenase 1 inhibitor	0,9731	2126	0,9723	0,9727	0,9731
Cyclooxygenase 2 inhibitor	0,9751	4879	0,9747	0,9750	0,9750
Cyclooxygenase inhibitor	0,9660	6529	0,9656	0,9659	0,9660
Cystathionine beta-synthase inhibitor	0,9920	12	0,9922	0,9922	0,9923
DOPA decarboxylase inhibitor	0,9540	12	0,9459	0,9527	0,9564
Diamine oxidase inhibitor	0,9946	135	0,9893	0,9945	0,9948
Dihydrofolate reductase inhibitor	0,9926	2608	0,9923	0,9926	0,9926
Dipeptidyl peptidase IV inhibitor	0,9938	3423	0,9934	0,9938	0,9938
Dopamine D2 agonist	0,9936	528	0,9933	0,9936	0,9937
Dopamine D2 antagonist	0,9849	5530	0,9848	0,9848	0,9849
Dopamine uptake inhibitor	0,9941	1907	0,9939	0,9941	0,9941
Electron transport complex I inhibitor	0,9943	78	0,9930	0,9943	0,9944
Endothelin A receptor antagonist	0,9980	2172	0,9974	0,9980	0,9980
Estrogen agonist	0,9885	1383	0,9882	0,9884	0,9885
Excitatory amino acid transporter 2 inhibitor	0,9997	56	0,9997	0,9997	0,9997
Fumarate hydratase inhibitor	0,9974	24	0,9973	0,9974	0,9975
GABA A receptor agonist	0,9771	745	0,9765	0,9772	0,9774
GABA A receptor antagonist	0,9893	3146	0,9890	0,9893	0,9893
GABA aminotransferase inhibitor	0,9678	43	0,9603	0,9672	0,9685
GABA transporter 1 inhibitor	0,9945	245	0,9945	0,9945	0,9947
GRP78 expression inhibitor	0,9999	5	0,6021	0,9999	0,9999
Glucocorticoid agonist	0,9972	901	0,9971	0,9972	0,9972
Glucocorticoid antagonist	0,9955	1512	0,9952	0,9954	0,9956
Glucose-6-phosphate isomerase inhibitor	0,9992	23	0,9992	0,9993	0,9993
Glutamate dehydrogenase inhibitor	0,9699	36	0,9684	0,9703	0,9706
HERG channel blocker	0,9420	4273	0,9413	0,9419	0,9420
HMG CoA reductase inhibitor	0,9969	1366	0,9968	0,9969	0,9969
Heat shock protein 70 antagonist	0,9650	23	0,9654	0,9657	0,9665
Hexokinase inhibitor	0,9520	271	0,9480	0,9520	0,9525
Histamine H1 receptor agonist	0,9857	53	0,9839	0,9857	0,9861
Histamine H1 receptor antagonist	0,9842	1710	0,9838	0,9841	0,9843
Histamine H2 receptor agonist	0,9742	60	0,9718	0,9743	0,9744
Histamine H2 receptor antagonist	0,9846	604	0,9841	0,9845	0,9846
Histamine H3 receptor agonist	0,9963	313	0,9958	0,9963	0,9963
Hypoxanthine phosphoribosyltransferase inhibitor	0,9964	79	0,9964	0,9964	0,9964
Lck kinase inhibitor	0,9642	3408	0,9636	0,9641	0,9642
Lysine carboxypeptidase inhibitor	0,9983	35	0,9980	0,9983	0,9984
MAO A inhibitor	0,9821	1454	0,9811	0,9819	0,9821
MAO inhibitor	0,9741	2771	0,9734	0,9739	0,9741
NMDA receptor agonist	0,9843	181	0,9841	0,9844	0,9846
Na+ K+ transporting ATPase inhibitor	0,9890	187	0,9873	0,9890	0,9892
Nav1.5 sodium channel blocker	0,9644	278	0,9611	0,9634	0,9648
Neuropeptide Y1 antagonist	0,9392	503	0,9371	0,9390	0,9395
Neutral endopeptidase inhibitor	0,9972	1401	0,9972	0,9972	0,9972
Nicotinic alpha4 receptor agonist	0,9997	93	0,9997	0,9997	0,9998
Opioid delta receptor agonist	0,9935	1302	0,9932	0,9935	0,9936
Opioid delta receptor antagonist	0,9893	2699	0,9891	0,9893	0,9894
Opioid kappa receptor agonist	0,9906	1178	0,9893	0,9905	0,9907
Opioid mu receptor agonist	0,9909	1133	0,9900	0,9909	0,9910
Ornithine carbamoyltransferase inhibitor	0,9935	40	0,9932	0,9936	0,9937
Peroxidase inhibitor	0,9433	16	0,9428	0,9449	0,9455
Phenylalanine 4-hydroxylase inhibitor	0,9911	34	0,9890	0,9910	0,9913
Phosphodiesterase inhibitor	0,9682	10558	0,9681	0,9681	0,9682
Phosphofructokinase-1 inhibitor	0,9902	33	0,9891	0,9904	0,9905
Phosphoglycerate kinase inhibitor	0,9969	189	0,9968	0,9970	0,9970
Phospholipase A2 inhibitor	0,9467	1606	0,9458	0,9464	0,9469
Phospholipase C inhibitor	0,9602	81	0,9562	0,9599	0,9608
Phosphorylase inhibitor	0,9913	602	0,9901	0,9913	0,9915
Platelet activating factor antagonist	0,9716	6895	0,9713	0,9715	0,9716
Prostaglandin F2 alpha agonist	0,9879	89	0,9875	0,9880	0,9882
Pyruvate kinase inhibitor	0,9374	492	0,9356	0,9372	0,9382
Retinoic acid alpha receptor agonist	0,9993	75	0,9993	0,9993	0,9993
S-adenosyl-L-homocysteine hydrolase inhibitor	0,9997	167	0,9997	0,9997	0,9997
Sodium channel blocker	0,9657	5445	0,9654	0,9656	0,9657
Succinate dehydrogenase inhibitor	0,9606	14	0,9605	0,9611	0,9625
Superoxide dismutase inhibitor	0,9067	16	0,8912	0,9074	0,9103
Thyroid hormone agonist	0,9924	165	0,9919	0,9924	0,9925
Thyroid hormone alpha agonist	0,9999	39	0,9999	0,9999	0,9999
Thyroid hormone beta agonist	0,9998	111	0,9997	0,9998	0,9998
Topoisomerase I inhibitor	0,9775	874	0,9764	0,9773	0,9776
Triose-phosphate isomerase inhibitor	0,9909	23	0,9740	0,9911	0,9920
Tyrosine 3 hydroxylase inhibitor	0,8985	12	0,8123	0,8985	0,9007
UDP-glucose 4-epimerase inhibitor	0,9762	28	0,9759	0,9768	0,9773
Activity	AUC LOO CV	Number of Compounds	IAP, 20-Fold CV, quantiles
			10%	50%	90%