Table 4.

The enrichment factors, BEDROC, and AUC ROC scores evaluated for the anti-HIV dataset.

Method
Descriptors	Metric	Order	EF1%	EF5%	BEDROC (α = 160.9)	BEDROC (α = 32.2)	AUC ROC
3DZD	Correlation coefficient	4	1.887	1.298	0.0241	0.0485	0.421
		6	1.996	1.334	0.0261	0.0500	0.423
		8	2.006	1.297	0.0260	0.0490	0.430
		10	1.932	1.208	0.0252	0.0461	0.435
		12	2.006	1.297	0.0260	0.0490	0.430
		14	1.796	1.146	0.0238	0.0440	0.444
	Euclidean (DE)	4	1.546	1.307	0.0199	0.0471	0.411
		6	1.634	1.292	0.0213	0.0473	0.416
		8	1.725	1.301	0.0225	0.0477	0.427
		10	1.737	1.255	0.0227	0.0464	0.435
		12	1.728	1.301	0.0226	0.0477	0.427
		14	1.723	1.263	0.0227	0.0470	0.455
	Manhattan (DM)	4	1.561	1.281	0.0199	0.0466	0.412
		6	1.643	1.267	0.0212	0.0463	0.418
		8	1.735	1.250	0.0224	0.0462	0.431
		10	1.742	1.201	0.0226	0.0448	0.442
		12	1.740	1.251	0.0224	0.0462	0.431
		14	1.720	1.222	0.0226	0.0461	0.463
USR	Correlation coefficient	12	1.778	1.248	0.0229	0.0461	0.417
		16	1.706	1.357	0.0222	0.0480	0.422
	DE	12	1.955	1.301	0.0256	0.0486	0.392
		16	1.983	1.296	0.0261	0.0485	0.386
	DM	12	2.057	1.403	0.0268	0.0515	0.395
		16	2.045	1.335	0.0268	0.0497	0.386
SIMCOMP	(Maximal Common Subgraph)	-	2.735	1.277	0.0383	0.0528	0.477
Atom Count	-	-	1.972	1.581	0.0248	0.0562	0.422