Quantitative Structure–Activity Relationship of the 4,5α-Dihydrotestosterone Steroid Family

2006

Predictive Quantitative Structure - Activity Relationship (QSAR) models of Anabolic/ Androgenic (A/A) activities for the 4,5a-dihydrotestosterone steroid family were obtained by means of multilinear regression using quantum and physicochemical Molecular Descriptors (MDs) as well as a genetic algorithm for the selection of the best subset of MDs. MDs included in our QSAR models allow the structural interpretation of the biological process, evidencing the main role of the shape of molecules, hydrophobicity, and electronic properties. Attempts were made to include lipophilicity (octanol-water partition coefficient) as well as electronic (lowest unoccupied molecular orbital properties and dipol…