Table 3.

Receptor ensemble docking (RED) results: docking accuracy, comparison to binding data, and enrichment factor (EF₁Max). The enrichment factor EF₁ was calculated for the first group (ΔG_exp<−11.0 kcal/mol) of high affinity compounds. The maximum observed EF₁ (EF₁ Max) within the top 20% of ranked compounds is reported here. The maximum theoretical value of EF₁ is 4.9. Additional enrichment factors analysis is reported in Supporting Information Table S2.

				Fit All Simultaneously				Fit Each Individually
id	pdb		Docking Accuracy	AUE (kcal/mol)	RMS (kcal/mol)	R2	EF1 Max	AUE (kcal/mol)	RMS (kcal/mol)	R2	EF1 Max
1	1a9u	rigid	0.11	1.90	2.24	0.04	0.71	1.82	2.16	0.03	0.22
1	1a9u	flex	0.22	2.11	2.54	0.12	1.76	1.68	2.11	0.10	1.57
2	1bl6	rigid	0.20	1.87	2.26	0.05	0.73	1.76	2.16	0.04	0.65
2	1bl6	flex	0.41	1.86	2.23	0.14	1.71	1.65	2.07	0.14	1.62
3	1bl7	rigid	0.32	1.88	2.24	0.04	0.58	1.87	2.23	0.04	0.60
3	1bl7	flex	0.38	1.87	2.29	0.10	0.73	1.67	2.09	0.09	0.68
4	1di9	rigid	0.27	1.78	2.16	0.19	2.42	1.43	1.80	0.18	2.25
4	1di9	flex	0.20	2.03	2.50	0.13	1.47	1.64	2.09	0.12	1.46
5	1kv1	rigid	0.15	2.37	3.13	0.01	0.55	2.32	2.94	0.01	0.52
5	1kv1	flex	0.04	2.83	3.61	0.02	0.83	1.57	1.99	0.12	1.33
6	1kv2	rigid	0.26	2.25	2.90	0.00	0.36	2.23	2.71	0.01	0.33
6	1kv2	flex	0.03	2.05	2.63	0.09	0.76	1.40	1.75	0.22	1.69
7	1ouk	rigid	0.67	1.53	1.85	0.15	0.93	1.49	1.84	0.16	1.11
7	1ouk	flex	0.33	1.95	2.33	0.10	1.22	1.64	2.05	0.10	1.19
8	1ouy	rigid	0.64	1.57	1.92	0.12	0.93	1.57	1.92	0.12	0.89
8	1ouy	flex	0.46	1.97	2.40	0.07	1.31	1.75	2.20	0.06	1.22
9	1oz1	rigid	0.49	1.49	1.87	0.21	1.38	1.41	1.78	0.19	1.07
9	1oz1	flex	0.18	1.79	2.21	0.11	1.16	1.61	2.06	0.12	1.33
10	1w83	rigid	0.05	1.95	2.52	0.00	0.35	1.67	2.11	0.07	1.33
10	1w83	flex	0.08	1.85	2.43	0.06	0.73	1.52	1.93	0.14	1.67
11	1w84	rigid	0.20	1.65	2.08	0.18	1.46	1.53	1.90	0.14	0.95
11	1w84	flex	0.21	1.51	1.89	0.19	2.17	1.49	1.88	0.21	2.50
12	1yqj	rigid	0.50	1.62	1.96	0.08	0.49	1.49	1.85	0.17	0.93
12	1yqj	flex	0.48	1.74	2.11	0.11	1.21	1.60	1.98	0.12	1.30