Predictiveness curves in virtual screening

Empereur-mot, Charly; Guillemain, Hélène; Latouche, Aurélien; Zagury, Jean-François; Viallon, Vivian; Montes, Matthieu

doi:10.1186/s13321-015-0100-8

Journal of Cheminformatics

Table 1 Description of the benchmarking dataset from the DUD, including global metrics of the virtual screens performed using Surflex-dock, ICM and Autodock Vina

From: Predictiveness curves in virtual screening

Target	Nb of actives	Nb of compounds	Prevalence	Surflex-dock		ICM		Autodock vina
Target	Nb of actives	Nb of compounds	Prevalence	TG	ROC AUC	TG	ROC AUC	TG	ROC AUC
ACE	49	1846	0.0265	0.035	0.464	0.299	0.655	0.189	0.408
ACHE	107	3999	0.0268	0.012	0.512	0.115	0.614	0.107	0.662
ADA	39	966	0.0404	0.310	0.699	0.250	0.320	0.110	0.438
ALR2	26	1021	0.0255	0.250	0.536	0.228	0.647	0.295	0.677
AMPC	21	807	0.0260	0.227	0.687	0.134	0.534	0.214	0.325
AR	79	2933	0.0269	0.067	0.684	0.151	0.691	0.396	0.745
CDK2	72	2146	0.0336	0.186	0.608	0.364	0.734	0.212	0.620
COMT	11	479	0.0230	0.392	0.733	0.256	0.698	0.001	0.440
COX-1	25	936	0.0267	0.078	0.587	0.372	0.727	0.348	0.726
COX-2	426	13715	0.0311	0.396	0.784	0.056	0.555	0.461	0.736
DHFR	410	8777	0.0467	0.387	0.715	0.198	0.618	0.337	0.737
EGFR	475	16471	0.0288	0.018	0.461	0.352	0.697	0.159	0.605
ER ago	67	2637	0.0254	0.301	0.708	0.462	0.772	0.533	0.833
ER antago	39	1487	0.0262	0.412	0.758	0.263	0.631	0.176	0.562
FGFR1	120	4670	0.0257	0.134	0.569	0.097	0.403	0.083	0.441
FXA	146	5891	0.0248	0.521	0.860	0.326	0.702	0.132	0.616
GART	40	919	0.0435	0.555	0.881	0.492	0.783	0.287	0.710
GPB	52	2192	0.0237	0.218	0.675	0.434	0.835	0.361	0.757
GR	78	3025	0.0258	0.010	0.564	0.050	0.450	0.126	0.560
HIVPR	62	2100	0.0295	0.517	0.808	0.175	0.649	0.317	0.743
HIVRT	43	1562	0.0275	0.185	0.621	0.191	0.622	0.234	0.633
HMGR	35	1515	0.0231	0.642	0.878	0.438	0.723	0.080	0.545
HSP90	37	1016	0.0364	0.098	0.598	0.224	0.340	0.136	0.612
INHA	86	3352	0.0257	0.112	0.551	0.032	0.524	0.203	0.544
MR	15	651	0.0230	0.492	0.796	0.401	0.732	0.614	0.844
NA	49	1923	0.0255	0.633	0.870	0.764	0.923	0.198	0.350
P38	454	9595	0.0473	0.231	0.651	0.127	0.367	0.087	0.572
PARP	35	1386	0.0253	0.435	0.738	0.440	0.755	0.324	0.728
PDE5	88	2066	0.0426	0.062	0.524	0.465	0.775	0.121	0.582
PNP	50	1086	0.0460	0.404	0.755	0.072	0.635	0.034	0.536
PPAR	85	3212	0.0265	0.676	0.901	0.415	0.748	0.499	0.801
PR	27	1068	0.0253	0.109	0.527	0.130	0.686	0.080	0.525
RXR	20	770	0.0260	0.675	0.907	0.124	0.812	0.740	0.944
SAHH	33	1379	0.0239	0.391	0.811	0.330	0.751	0.338	0.717
SRC	159	6478	0.0245	0.162	0.569	0.420	0.748	0.288	0.694
THR	72	2528	0.0285	0.447	0.787	0.420	0.798	0.331	0.706
TK	22	913	0.0241	0.139	0.668	0.015	0.453	0.110	0.583
TRP	49	1713	0.0286	0.767	0.953	0.155	0.637	0.140	0.619
VEGFR2	88	2994	0.0294	0.092	0.558	0.201	0.625	0.034	0.504
Minimum	11	479	0.0230	0.010	0.461	0.015	0.320	0.001	0.325
Maximum	475	16471	0.0473	0.767	0.953	0.764	0.923	0.740	0.944
Mean	97	3134	0.0294	0.302	0.691	0.268	0.650	0.242	0.625
Median	50	1923	0.0265	0.250	0.687	0.250	0.686	0.203	0.619

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