Table V.

The EFs and yields of 57 β2AR antagonists by 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 5% db	EF at 25% db	% db to find 25% seeds	Yield at 25% db	EFmax	% db EFmax occurred	ROC AUC	AUC at 25% db	α=20	BEDROC α=53.6	α=100	Seeds Num.	Decoys Num.
2RH1	6.95	7.02	2.47	3.35	61.82	34.75	0.05	0.74	0.08	0.32	0.23	0.21	55	1856
	3.72	3.25	2.09	6.96	52.83	13.02	0.14	0.71	0.07	0.31	0.28	0.33	53	637
3D4S	10.42	6.27	2.49	3.29	62.50	34.14	0.05	0.71	0.09	0.33	0.26	0.26	56	1856
	5.48	4.02	2.54	5.79	64.81	12.80	0.14	0.70	0.08	0.37	0.37	0.44	54	637
3P0G	5.15	4.90	2.41	4.63	60.71	12.86	0.42	0.72	0.07	0.24	0.18	0.17	56	1865
	5.51	3.93	2.35	7.78	59.26	6.43	0.29	0.71	0.06	0.26	0.25	0.28	54	640
CM1	3.51	2.17	1.95	12.47	49.09	7.03	0.26	0.64	0.04	0.14	0.10	0.10	55	1878
	1.88	1.88	1.57	16.21	39.62	4.38	0.43	0.61	0.03	0.17	0.17	0.18	53	644
CM2	6.68	4.60	2.28	5.25	57.14	35.05	0.05	0.74	0.08	0.28	0.22	0.23	56	1907
	4.89	3.26	2.12	9.80	53.70	13.04	0.14	0.71	0.06	0.28	0.30	0.35	54	650
CM3	3.57	2.50	1.45	11.42	36.36	5.49	0.66	0.58	0.04	0.15	0.11	0.10	55	1906
	1.66	2.15	1.50	14.94	37.74	2.95	2.56	0.59	0.04	0.18	0.15	0.13	53	650
CM4	0.00	1.77	0.98	22.67	25.00	1.84	3.87	0.52	0.03	0.08	0.03	0.01	56	1907
	0.00	1.81	1.10	21.31	27.78	1.92	8.66	0.55	0.03	0.12	0.06	0.02	54	650
AM1	1.75	2.48	0.84	27.46	21.43	5.84	0.31	0.44	0.03	0.12	0.09	0.08	56	1907
	6.52	1.96	0.89	28.84	22.22	6.52	1.14	0.43	0.03	0.18	0.23	0.28	54	650
AM3	0.00	1.05	1.84	17.01	46.43	1.85	24.15	0.64	0.03	0.08	0.04	0.02	56	1907
	1.63	1.41	1.92	16.05	48.15	2.37	1.56	0.68	0.03	0.15	0.12	0.10	54	650