Table III.

The enrichment factors (EF) and yields of fifty-seven known β2AR antagonists by theoretical models versus two crystal structures with decoys set I (PDSP binding decoys plus WDI drug-like decoys).

Structure/Model	Docking method	EF at 1% db	EF at 5% db	EF at 25% db	% db to find 25% seeds	Yield 25% db	EFmax	% db EFmax occurred	ROC AUC	AUC at 25% db	α=20	BEDROC α=53.6	α=100
2RH1	Glide4.01	5.83	5.30	3.08	4.74	77.19	6.80	1.81	0.88	0.11	0.72	0.75	0.74
	AutoDock4.0	3.89	1.06	1.75	11.74	43.86	0.68	5.18	0.73	0.05
	eHiTS6.2	1.94	1.77	1.82	13.54	45.61	3.89	0.45	0.74	0.05
3D4S	Glide4.01	6.12	6.66	3.17	4.05	79.31	7.65	0.22	0.89	0.11	0.77	0.80	0.79
3P0G	Glide4.01	5.74	3.33	2.69	7.21	67.24	7.66	0.68	0.81	0.08	0.50	0.52	0.62
CM1	Glide4.01	5.83	3.53	2.87	6.77	71.93	7.77	1.35	0.83	0.08	0.50	0.52	0.58
	AutoDock4.0	0.00	1.77	2.17	13.77	54.39	2.59	1.35	0.76	0.04
	eHiTS6.2	0.00	0.71	1.75	14.67	43.86	2.03	15.58	0.72	0.04
CM2	Glide4.01	7.66	4.52	2.90	5.63	72.41	7.66	1.35	0.86	0.09	0.61	0.72	0.83
	AutoDock4.0	3.83	2.09	2.48	11.49	62.07	3.83	0.90	0.81	0.06
	eHiTS6.2	0.00	1.04	2.14	12.16	53.45	2.30	18.02	0.73	0.05
CM3	Glide4.01	0.00	1.41	1.54	17.61	38.60	1.94	0.90	0.61	0.04	0.20	0.15	0.11
	AutoDock4.0	1.94	1.41	1.82	14.90	45.61	2.59	1.35	0.75	0.05
	eHiTS6.2	0.00	1.06	1.26	23.25	31.58	1.79	2.93	0.65	0.03
CM4	Glide4.01	1.91	1.39	2.90	2.70	72.41	3.42	10.59	0.82	0.07	0.34	0.19	0.13
	AutoDock4.0	1.91	1.39	2.34	12.61	58.62	7.66	0.23	0.78	0.05
	eHiTS6.2	1.91	1.74	1.52	16.89	37.93	3.06	1.13	0.65	0.04
AM1	Glide4.01	1.91	0.70	1.31	20.27	32.76	3.83	0.45	0.65	0.03	0.14	0.17	0.22
	AutoDock4.0	1.91	1.04	1.03	22.75	25.86	1.91	0.90	0.61	0.03
	eHiTS6.2	0.00	0.35	0.97	25.90	24.14	1.42	37.61	0.60	0.03
AM3	Glide4.01	0.00	2.44	2.07	10.36	51.72	2.55	4.73	0.72	0.06	0.28	0.20	0.14
	AutoDock4.0	1.91	1.74	2.34	10.81	58.62	2.83	14.64	0.78	0.07
	eHiTS6.2	0.00	0.35	1.45	17.57	36.21	1.81	32.43	0.69	0.03