Estimation of Anti-HIV Activity of HEPT Analogues Using MLR, ANN, and SVM Techniques

Abstract

The present study deals with the estimation of the anti-HIV activity ( log 1 / C ) of a large set of 107 HEPT analogues using molecular descriptors which are responsible for the anti-HIV activity. The study has been undertaken by three techniques MLR, ANN, and SVM. The MLR model fits the train set with R 2 =0.856 while in ANN and SVM with higher values of R 2 = 0.850, 0.874 , respectively. SVM model shows improvement to estimate the anti-HIV activity of trained data, while in test set ANN have higher R 2 value than those of MLR and SVM techniques. R m 2 = metrics and ridge regression analysis indicated that the proposed four-variable model MATS5e, RDF080u, T(O ⋯ O), and MATS5m as correlating descriptors is the best for estimating the anti-HIV activity (log 1/ C ) present set of compounds.