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.
by Anita K. | Shweta Sharma | Suparna Ghosh | Ruchi Dubey Sharma "Role of Equalized Electronegativity in Modeling HIV-RT Inhibitory Activity"
Published in International Journal of Trend in Scientific Research and Development (ijtsrd), ISSN: 2456-6470, Volume-2 | Issue-1 , December 2017,
URL: http://www.ijtsrd.com/papers/ijtsrd7101.pdf
Direct Link - http://www.ijtsrd.com/chemistry/computational-chemistry/7101/role-of-equalized-electronegativity-in-modeling-hiv-rt-inhibitory-activity/anita-k
Computational Chemistry, Open Access Journal
