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-m...

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Veröffentlicht in:	The Journal of steroid biochemistry and molecular biology 2013-11, Vol.138, p.348-358
Hauptverfasser:	Alvarez-Ginarte, Yoanna María, Montero-Cabrera, Luis Alberto, García-de la Vega, José Manuel, Bencomo-Martínez, Alberto, Pupo, Amaury, Agramonte-Delgado, Alina, Marrero-Ponce, Yovani, Ruiz-García, José Alberto, Mikosch, Hans
Format:	Artikel
Sprache:	eng
Schlagworte:	Anabolic Agents - chemistry Anabolic Agents - metabolism Anabolic steroids Cluster Analysis Humans QSAR and docking studies Quantitative Structure-Activity Relationship Quantum and physicochemical molecular descriptor Receptors, Androgen - chemistry Receptors, Androgen - metabolism Steroids - chemistry Steroids - metabolism Virtual screening
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