Estimation of half-wave potential of anabolic androgenic steroids by means of QSER approach

The quantitative structure-property relationship (QSPR) of anabolic androgenic steroids was studied on the half-wave reduction potential (E 1/2) using quantum and physico-chemical molecular descriptors. The descriptors were calculated by semi-empirical calculations. Models were established using partial least square (PLS) regression and back-propagation artificial neural network (BP-ANN). The QSPR results indicate that the descriptors of these derivatives have significant relationship with half-wave reduction potential. The stability and prediction ability of these models were validated using leave-one-out cross-validation and external test set.