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

摘要

The present study deals with the estimation of the anti-HIV activity(log1/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 withR2=0.856while in ANN and SVM with higher values ofR2=0.850, 0.874, respectively. SVM model shows improvement to estimate the anti-HIV activity of trained data, while in test set ANN have higherR2value than those of MLR and SVM techniques.Rm2=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.