Combined Ligand/Structure-Based Virtual Screening and Molecular Dynamics Simulations of Steroidal Androgen Receptor Antagonists

Table 1

The studied compounds and corresponding experimental and predicted pIC₅₀ values.

Number	Structure	Experimental pIC50	Predicted pIC50
		6.04	5.91
		6.14	6.15
		5.70	5.81
4		6.77	6.88
5		6.18	6.23
		6.52	6.71
7		5.24	6.76
8		6.07	5.95
9		6.60	6.53
10		6.38	6.27
11		6.04	6.06
		6.48	6.48
13		6.28	5.80
14		5.54	5.47
15		6.47	6.17
16		5.47	5.81
		5.74	5.51
18		5.89	5.80
19		5.46	5.61
20		5.96	6.35
		6.38	6.12
22		6.38	6.07
23		6.72	6.64
24		6.52	6.46
25		5.80	5.84
26		6.14	6.30
27		6.52	6.46
28		6.31	6.48
29		6.35	6.18
30		6.32	6.06
31		6.03	5.80
32		5.74	5.60
33		5.20	5.50
34		5.18	5.24
35		6.70	6.59
36		6.28	6.59
		6.02	6.38
		5.66	5.49

prediction set a; prediction set b (Bradbury et al., 2011).