Table 1. Quality Metrics of Pharmacophore Models^a.

model	1	2	4	5	6	7	8	all
TP	2	10	29	20	31	8	8	52
FP	0	40	21	10	36	14	4	78
TN	2681	2641	2660	2671	2645	2667	2677	2603
FN	0	2	3	12	1	0	0	2
# of actives in the database	2	12	32	32	32	8	8	54
decoy hitrate (%)	0.00	1.49	0.78	0.37	1.34	0.52	0.15	2.91
accuracy	1.00	0.98	0.99	0.99	0.99	0.99	1.00	0.97
YoA	1.00	0.20	0.58	0.67	0.46	0.36	0.67	0.40
EF	1341.50	44.88	49.17	56.52	39.23	122.23	224.08	20.26
EFmax	1341.50	224.42	84.78	84.78	84.78	336.13	336.13	50.65
EF/EFmax	1.00	0.20	0.58	0.67	0.46	0.36	0.67	0.40
sensitivity	1.00	0.83	0.91	0.63	0.97	1.00	1.00	0.96
specificity	1.00	0.99	0.99	1.00	0.99	0.99	1.00	0.97
AUC	1.00	0.91	0.95	0.81	0.98	1.00	1.00	0.97

^aOnly actives within the specific binding mode were considered when calculating the parameters. The database of decoys was composed of 2681 compounds (TP, true positive; FP, false positive; TN, true negative; FN, false negative; YoA, the yield of actives; EF, enrichment factor; AUC, the area under the curve).