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

Table 5

The calculated binding free energies (kcal mol⁻¹) of four systems.

Complex	Contribution
								−
Compound 4	−29.58	−58.93	44.95	−6.74	−88.50	38.22	−50.28	27.59	−22.69
CID_70128824	−3.32	−70.56	24.14	−7.25	−73.88	16.89	−56.99	25.13	−31.86
CID_70127147	−16.79	−71.34	33.50	−7.80	−88.13	25.69	−62.44	29.38	−33.06
CID_70126881	−10.01	−69.32	25.14	−8.85	−79.33	16.29	−63.05	21.43	−41.62