Table 3. Validation of active subsets as a reference molecule for similarity search.

No	Query Compound	Enrichment Factor			ROC	No	Query Compound	Enrichment Factor			ROC
		0.5%	1%	2%				0.5%	1%	2%
1	Nevirapine	6.63	4.98	2.51	0.63	26	Naphthyridine-2	0.00	0.06	2.24	0.70
2	Etraviridine	0.00	0.00	0.12	0.68	27	Naphthyridine-3	0.00	0.00	0.00	0.65
3	Naphthyridine-8	0.00	0.00	0.00	0.54	28	Naphthyridine-4	0.00	0.00	0.00	0.63
4	PD126338	10.27	5.13	2.57	0.65	29	Naphthyridine-6	0.00	0.00	0.00	0.63
5	Illimaquinone	0.03	0.73	5.02	0.80	30	Pyrimidinol-8	0.52	2.78	2.39	0.57
6	DHBNH	9.57	5.06	2.53	0.55	31	CID776870	13.86	11.62	6.79	0.60
7	BHMP07	0.00	0.00	0.00	0.41	32	CID 886534	0.00	0.00	0.00	0.55
8	Triazole-2d	0.00	0.00	0.00	0.60	33	CID 867945	0.00	0.00	0.00	0.42
9	Triazole-2e	0.00	0.00	0.14	0.62	34	CID 5348294	0.00	0.00	0.00	0.39
10	Efavirenz	10.27	5.13	3.21	0.66	35	CID 2258538	0.00	0.00	0.00	0.43
11	Naphthyridine-7	4.40	4.85	2.50	0.74	36	CID 5349528	0.00	0.00	0.00	0.53
12	Triazole	0.67	0.00	0.42	0.51	37	CID 5349588	0.00	0.00	0.00	0.47
13	Hydroxyisoquinoline-2	9.68	4.93	3.60	0.77	38	CID 5348178	2.80	3.14	1.64	0.47
14	Hydroxyisoquinoline-20	10.10	5.05	2.62	0.71	39	CID 2251798	0.00	0.00	0.00	0.51
15	Hydroxyisoquinoline-22	0.01	0.19	1.59	0.63	40	CID 5340811	23.34	15.98	8.63	0.58
16	Pyrimidinol4	30.03	15.08	7.54	0.66	41	CID 2263390	0.00	0.00	0.00	0.45
17	Pyrimidinol5	20.22	10.11	5.11	0.66	42	CID 2891629	0.00	0.00	0.00	0.45
18	Pyrimidinol6	28.28	14.77	7.39	0.62	43	CID 2257955	0.00	0.00	0.00	0.45
19	NSC727447	17.21	10.02	5.55	0.76	44	CID 767151	0.00	0.00	0.06	0.48
20	Triazole-2a	0.00	0.39	4.85	0.67	45	CID 1926286	0.00	0.00	0.00	0.48
21	Triazole-2b	0.00	0.00	0.00	0.65	46	CID 9586237	0.00	0.00	0.00	0.37
22	Nitrofuron-10	0.00	0.00	0.00	0.52	47	CID 95786	0.00	0.00	0.07	0.44
23	Merk Cpd	0.00	0.00	0.01	0.68	48	CID 1730618	0.00	0.00	0.00	0.56
24	Capravirine	11.43	10.13	5.17	0.68	49	CID 1732694	0.00	0.00	0.00	0.52
25	GW8248	0.00	0.00	0.00	0.52	50	CID 2263150	0.00	0.00	0.00	0.48