Figure 1.

The workflow of the docking-based virtual screening and bioassay verification

Based on the structures of AR-LBD in complex with testosterone (PDB ID: 2Q71) and EM-5744 (PDB ID: 2PNU), respectively, 58 compounds were finally selected from the ChemBridge database sequentially by Glide HTVS docking, Glide SP, ADMET criteria, as well as clustering, and then subjected to bioassays. AR-LBD, ligand binding domain of androgen receptor; HTVS, high-throughput virtual screening; SP, standard precision; ADMET, absorption, distribution, metabolism, excretion, and toxicity.