Table 1.

Summary of the VS performances in terms of the AUC and DRF ($p=0.1$) for the 32 fingerprints tested on the DEKOIS, DUDE, MUV and LIT-PCBA data sets. Each row with no background corresponds to a fingerprint. Each row with a grey background corresponds to the family of fingerprints given in the preceding rows, and shows the mean value for that family. See also heatmaps of the different metrics for the data sets in Figures S1–S5 in the Supplementary Information.

FP	AUC				DRF
	DEKOIS	DUDE	MUV	LIT-PCBA	DEKOIS	DUDE	MUV	LIT-PCBA
AP2D	0.64	0.66	0.49	0.51	0.55	0.39	1.24	1.00
AT2D	0.78	0.79	0.58	0.55	0.20	0.12	0.86	0.83
AVALON	0.72	0.73	0.60	0.55	0.30	0.18	0.85	0.97
ESTATE	0.71	0.75	0.53	0.50	0.31	0.17	0.98	0.94
FP3	0.68	0.77	0.51	0.52	0.45	0.20	0.89	0.83
FP4	0.74	0.80	0.58	0.54	0.30	0.12	0.89	0.91
MACCS	0.71	0.75	0.55	0.54	0.33	0.18	0.99	0.93
PUBCHEM	0.76	0.76	0.55	0.54	0.28	0.20	1.06	0.97
RDK5	0.76	0.75	0.58	0.56	0.24	0.16	0.90	0.89
RDK6	0.70	0.70	0.59	0.58	0.38	0.29	0.86	0.82
RDK7	0.62	0.63	0.58	0.59	0.74	0.70	0.98	0.85
KR	0.72	0.74	0.54	0.51	0.31	0.19	1.05	0.96
SIGNATURE	0.72	0.72	0.55	0.54	0.33	0.23	0.97	0.99
SUBSTRUCTURE	0.71	0.73	0.56	0.54	0.36	0.24	0.96	0.91
ASP	0.80	0.79	0.58	0.53	0.17	0.12	0.89	0.99
DFS	0.79	0.78	0.55	0.52	0.18	0.14	0.98	1.01
FP2	0.79	0.78	0.55	0.54	0.20	0.14	1.01	0.90
LSTAR	0.78	0.78	0.54	0.51	0.19	0.13	0.97	1.03
TT	0.80	0.80	0.61	0.56	0.15	0.10	0.72	0.85
PATH	0.75	0.75	0.57	0.54	0.18	0.13	0.91	0.96
ECFP0	0.70	0.77	0.53	0.50	0.33	0.13	0.97	0.96
ECFP2	0.77	0.81	0.54	0.51	0.19	0.09	0.99	1.01
ECFP4	0.76	0.80	0.54	0.51	0.19	0.09	0.99	1.00
ECFP6	0.75	0.78	0.54	0.52	0.20	0.10	0.99	0.98
FCFP0	0.66	0.69	0.54	0.52	0.35	0.23	0.41	0.42
FCFP2	0.76	0.75	0.55	0.52	0.24	0.19	0.93	1.01
FCFP4	0.78	0.76	0.54	0.52	0.20	0.15	0.93	1.01
FCFP6	0.78	0.75	0.54	0.52	0.20	0.15	0.96	0.98
MAP4	0.81	0.83	0.56	0.54	0.14	0.07	0.91	0.85
MHFP	0.81	0.81	0.54	0.53	0.17	0.10	0.97	0.94
RAD2D	0.76	0.77	0.53	0.53	0.23	0.14	0.99	0.93
CIRCULAR	0.76	0.77	0.54	0.52	0.26	0.11	0.98	0.99
P2PPHAR2D	0.66	0.74	0.51	0.54	0.50	0.25	1.20	0.94
P3PPHAR2D	0.71	0.76	0.52	0.55	0.33	0.16	1.17	0.93
PHARMACOPHORE	0.75	0.76	0.54	0.53	0.42	0.21	1.19	0.94
LINGO	0.77	0.79	0.54	0.54	0.21	0.10	1.02	0.91