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Role of Equalized Electronegativity in Modeling HIV-RT Inhibitory Activity

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Role of Equalized Electronegativity in Modeling HIV-RT Inhibitory Activity


Anita K. | Shweta Sharma | Suparna Ghosh | Ruchi Dubey Sharma

https://doi.org/10.31142/ijtsrd7101



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, pp.972-984, URL: https://www.ijtsrd.com/papers/ijtsrd7101.pdf

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


IJTSRD7101
Volume-2 | Issue-1, December 2017
972-984
IJTSRD | www.ijtsrd.com | E-ISSN 2456-6470
Copyright © 2019 by author(s) and International Journal of Trend in Scientific Research and Development Journal. This is an Open Access article distributed under the terms of the Creative Commons Attribution License (CC BY 4.0) (http://creativecommons.org/licenses/by/4.0)

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