Table IV.

The enrichment factors (EF) and yields of thirteen known β2AR agonists by six theoretical models versus the crystal structure 2RH1 with decoys set I (PDSP binding decoys plus WDI drug-like decoys).

Structure/Model	Docking method	% db to find 25% agonists	EF at 25% db	Yield at 25% db	Max.EF	% db EFmax occurred	AUC	AUC at 25% db
2RH1	Glide4.01	3.01	3.38	84.62	15.35	0.50	0.90	0.15
	AutoDock4.0	18.55	1.53	38.46	1.97	19.55	0.63	0.03
	eHiTS6.2	13.78	2.46	61.54	2.92	21.05	0.79	0.06
CM1	Glide4.01	3.77	3.65	91.67	11.06	0.75	0.91	0.15
	AutoDock4.0	12.31	1.99	50.00	2.03	12.31	0.70	0.04
	eHiTS6.2	23.37	1.33	33.33	2.27	40.45	0.70	0.02
CM2	Glide4.01	1.51	3.97	100.00	36.09	0.25	0.96	0.20
	AutoDock4.0	11.08	2.53	63.64	3.47	13.10	0.77	0.08
	eHiTS6.2	14.61	1.08	27.27	1.87	53.40	0.66	0.03
CM3	Glide4.01	7.77	3.07	76.92	15.35	0.50	0.86	0.11
	AutoDock4.0	15.04	1.53	38.46	2.48	15.54	0.69	0.06
	eHiTS6.2	19.30	1.23	30.77	1.83	33.58	0.66	0.03
CM4	Glide4.01	12.31	2.32	58.33	3.26	15.33	0.75	0.07
	AutoDock4.0	26.13	2.32	58.33	2.83	20.60	0.74	0.05
	eHiTS6.2	15.33	1.99	50.00	2.21	18.84	0.72	0.05
AM1	Glide4.01	17.04	2.46	61.54	2.48	24.81	0.69	0.05
	AutoDock4.0	44.11	0.31	7.69	1.27	72.68	0.44	0.00
	eHiTS6.2	30.08	0.61	15.38	2.02	41.85	0.66	0.02
AM3	Glide4.01	7.27	3.07	76.92	4.23	7.27	0.83	0.10
	AutoDock4.0	31.33	0.31	7.69	1.87	41.10	0.64	0.00
	eHiTS6.2	15.79	2.76	69.23	3.11	19.80	0.78	0.05