Table 6.

List of ligands of ERβ with their IC₅₀ values [49] and average IEs and docking score details for the four types of poses. The most negative IEs and the best fitness scores are highlighted (values in bold).

Ligand #	Experimental IC50 (nM)	Pose Type 1			Pose Type 2			Pose Type 3			Pose Type 4
		Avg. IE (kCal·mol−1)	GoldScore		Avg. IE (kCal·mol−1)	GoldScore		Avg. IE (kCal·mol−1)	GoldScore		Avg. IE (kCal·mol−1)	GoldScore
			Fitness Score	Rank		Fitness Score	Rank		Fitness Score	Rank		Fitness Score	Rank
15	2.52 ± 1.3	−40.33	57.10	1	−30.44	52.58	3	−41.90	55.11	2	−25.86	51.85	4
25	2.8 ± 0.1	−64.69	50.76	3	−54.59	49.80	6	−57.96	50.73	4	−48.19	51.87	1
27	2.3 ± 0.1	−49.90	49.68	7	−56.42	50.17	3	−43.79	50.02	5	−50.99	53.05	1
29	1.4 ± 0.6	−58.45	52.28	3	−37.37	51.88	5	−42.65	51.99	4	−50.74	55.15	1
40	1.6 ± 0.7	−52.07	53.38	1	−52.03	49.54	7	−49.17	52.11	3	−41.80	52.68	2
44	2.3 ± 1.7	−53.64	55.86	1	−42.58	49.53	5	−54.89	54.53	3	−24.37	52.34	4
57	0.5 ± 0.5	−69.15	55.29	1	−36.44	47.02	9	−51.64	52.72	3	−21.68	49.41	5
62	2.1 ± 0.9	−56.79	55.28	1	−26.68	53.51	5	−40.83	55.12	3	−38.80	49.52	11
68	1.2 ± 0.7	−47.56	56.13	1	−2.31	47.19	9	−39.92	55.18	3	−19.58	45.38	11
70	1.1 ± 1.6	−47.88	53.93	2	−38.95	51.50	7	−63.55	54.13	1	−28.36	50.32	10