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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 (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 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.

SUBMITTER: Shaik B

PROVIDER: S-EPMC4207402 | biostudies-literature | 2013

REPOSITORIES: biostudies-literature

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

Shaik Basheerulla B Zafar Tabassum T Agrawal Vijay K VK

International journal of medicinal chemistry 20131230

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 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 high ...[more]

PMID: 25379290

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