Combining DFT and QSAR studies for predicting psychotomimetic activity of substituted phenethylamines using statistical methods
Adnane Aouidate, Adib Ghaleb, Mounir Ghamali, Samir Chtita, M’barek Choukrad, Abdelouahid Sbai, Mohammed Bouachrıne, Tahar Lakhlifi · Journal of Taibah University for Science · 2016
The DFT-B3LYP method, with the base set 6-31G (d) was used to calculate electronic and charge descriptors. The present study was performed using principal component analysis (PCA), multiple linear regression analysis (MLR) and non-linear multiple regression analysis (MNLR) to predict unambiguous QSAR models of 46 substituted phenethylamines toward psychotomimetic activity. Results showed that the MLR and MNLR predict activity in a satisfactory manner. But among those models, we concluded that the latter one provides a better agreement between calculated and observed values of psychotomimetic activity. Also it shows very good stability towards data variations for the validation methods.