Support vector regression-based QSAR models for prediction of antioxidant activity of phenolic compounds

Abstract

AbstractThe Support vector regression (SVR) was used to investigate quantitative structure–activity relationships (QSAR) of 75 phenolic compounds with Trolox-equivalent antioxidant capacity (TEAC). Geometric structures were optimized at the EF level of the MOPAC software program. Using Pearson correlation coefficient analysis, four molecular descriptors [n(OH), Cosmo Area (CA), Core-Core Repulsion (CCR) and Final Heat of Formation (FHF)] were selected as independent variables. The QSAR model was developed from the training set consisting of 57 compounds and then used the leave-one-out cross-validation (LOOCV) correlation coefficient to evaluate the prediction ability of the QSAR model. Used Artificial neural network (ANN) and multiple linear regression (MLR) for comparing. The RMSE (root mean square error) values of LOOCV in SVR, ANN and MLR models were 0.44, 0.46 and 0.54. The RMSE values of prediction of external 18 compounds were 0.41, 0.39 and 0.54 for SVR, ANN and MLR models, respectively. The obtained result indicated that the SVR models exhibited excellent predicting performance and competent for predicting the TEAC of phenolic compounds.