Integration of ligand and structure-based virtual screening for identification of leading anabolic steroids

- We apply a QSAR model and a docking study in a heterogeneous data set of 269 AS.
- The QSAR model for the AS explains structural features of the steroidal backbone.
- Docking procedure predict the association of AS with the human androgen receptor.
- 14 steroids were identified as lead; the best was 7α-methylestr-4-en-3,17-dione.