QSAR Models of Triazine Derivatives Developed Using Quantum-Chemical Energy Descriptors and Topological Descriptors : A Comparative Study

Authors

  • Kalpana Singh   Department of Chemistry, Shri J.N.P.G. College, Lucknow, Uttar Pradesh, India

DOI:

https://doi.org/10.32628/IJSRSET229117

Keywords:

QSAR, Multilinear regression, connectivity index, PM3, heat of formation

Abstract

QSAR Models of 25 derivatives of triazine have been developed using quantum chemical and energy descriptors and topological descriptors. The quantum chemical and energy descriptors used are a combination of heat of formation, steric energy, total energy and LUMO energy. The topological descriptors have a combination of connectivity index, shape index, molar refractivity and conformation minimum energy. It was observed that quantum chemical and energy descriptors are able to produce more reliable QSAR model as compared to topological descriptors.

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International Journal of Scientific Research in Science, Engineering and Technology

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Published

2022-02-28

Issue

Volume 9, Issue 1, January-February-2022

Section

Research Articles

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This work is licensed under a Creative Commons Attribution 4.0 International License.

How to Cite

[1]
Kalpana Singh "QSAR Models of Triazine Derivatives Developed Using Quantum-Chemical Energy Descriptors and Topological Descriptors : A Comparative Study" International Journal of Scientific Research in Science, Engineering and Technology (IJSRSET), Print ISSN : 2395-1990, Online ISSN : 2394-4099, Volume 9, Issue 1, pp.76-79, January-February-2022. Available at doi : https://doi.org/10.32628/IJSRSET229117