Table VI.

The EFs and yields of 13 β2AR agonists by six theoretical models versus three crystal structures with decoys set II (ChEMBL binding decoys plus Schrodinger drug-like decoys). The data from decoys set III (subset of II containing N+ only) were marked in italic.

Structure/Model	EF at 1% db	EF at 2% db	% db to find 25% agonists	EF at 25% db	Yield at 25% db	EFmax	% db EFmax occurred	AUC	AUC at 25% db	α=20	BEDROC α=53.6	α=100	Seeds Num.	Decoys Num.
2RH1	0.00	0.00	6.26	2.46	61.54	4.92	6.26	0.81	0.06	0.16	0.04	0.01	13	1856
	0.00	0.00	10.46	2.15	53.85	2.94	10.46	0.74	0.04	0.09	0.01	0.00	13	637
3D4S	7.57	7.57	6.10	1.84	46.15	14.38	0.54	0.76	0.06	0.22	0.13	0.10	13	1856
	0.00	3.85	8.92	1.84	46.15	7.14	2.15	0.72	0.05	0.19	0.11	0.08	13	637
3P0G	60.83	41.82	0.59	3.99	100.00	65.01	1.06	0.98	0.18	0.79	0.66	0.55	13	1865
	14.35	23.44	1.38	3.98	100.00	25.12	1.53	0.97	0.17	0.72	0.54	0.41	13	640
CM1	0.00	0.00	8.94	2.33	58.33	4.28	11.69	0.77	0.06	0.14	0.04	0.01	12	1878
	0.00	0.00	12.04	2.29	58.33	3.25	15.40	0.72	0.05	0.10	0.02	0.01	12	644
CM2	17.44	17.88	1.56	3.60	90.91	21.13	1.72	0.91	0.12	0.40	0.25	0.16	11	1907
	0.00	8.58	2.57	3.26	81.82	12.02	3.03	0.86	0.09	0.32	0.19	0.11	11	650
CM3	0.00	7.38	3.49	2.76	69.23	10.80	2.14	0.77	0.09	0.25	0.12	0.06	13	1906
	0.00	0.00	5.43	2.77	69.23	6.65	3.47	0.76	0.08	0.22	0.09	0.04	13	650
CM4	0.00	8.20	7.30	2.28	58.33	8.42	1.98	0.70	0.05	0.16	0.07	0.03	12	1907
	0.00	3.94	6.50	2.66	66.67	7.36	2.27	0.72	0.05	0.18	0.09	0.04	12	650
AM1	0.00	0.00	41.77	0.92	23.08	3.28	2.34	0.50	0.02	0.06	0.03	0.01	13	1907
	0.00	3.64	42.84	0.92	23.08	4.64	1.66	0.48	0.02	0.07	0.05	0.04	13	650
AM3	0.00	0.00	21.88	1.22	30.77	1.69	49.95	0.62	0.01	0.01	0.00	0.00	13	1907
	0.00	0.00	20.21	1.21	30.77	1.78	47.51	0.65	0.01	0.02	0.00	0.00	13	650