Role of Equalized Electronegativity in Modeling HIV RT Inhibitory Activity
The present paper deals with the investigation of HIV RT inhibitory activity of 45 compounds. Different topological parameters, including distance based topological and connectivity indices have been chosen for modeling pIC50 activity of these compounds. The MLR shows that the best model is obtained using a five parametric model containing Jhete, Jhetp, 4 , logP, eq. The QSAR model derived from the above mentioned descriptors were found to be statistically significant and exhibited superior predictive power. The correlation between calculated and experimental activity was 0.79 and the reliability of the model was validated with leave one out cross validation method. Its predictive capability was further validated using a test set of 11 inhibitors similar to the training set of inhibitors.
HIV RT, connectivity indices, log P,QSAR, MLR
Anita K. | Shweta Sharma | Suparna Ghosh | Ruchi Dubey Sharma