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New Insights to Understand the CoMFA Analysis within the Density Functional Theory Framework

Journal of Biomedical Research & Environmental Sciences article abstract with citation details, DOI, publication dates, subject areas, full text links, and references.

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Open Access
Article Type Original Article
Subject General Science
OCLC 9382543727
Roya Momen and Alejandro Morales-Bayuelo*
Issue: Volume2-Issue11
Pages: 1067-1073
Received: 2021-10-25
Accepted: 2021-11-03
Published: 2021-11-05

Abstract

The Three-Dimensional Quantitative Structure-Activity Relationship (3D QSAR) models now have a wide range of applications; however, new methodologies are required due to the complexity in understanding their results. This research presents a generalized version of quantum similarity field and chemical reactivity descriptors within the density functional theory framework.

By taking reference compounds, this generalized methodology can be used to understand the biological activity of a molecular set. In this sense, this methodology allows to study of the CoMFA in quantum similarity and chemical reactivity. It is feasible to investigate steric and electrostatic effects on local substitutions using this method. They were considering that how these methodologies could be used when the receptor is known or unknown.

FullText HTML FullText PDF DOI: 10.37871/jbres1349 Crossmark

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Copyright

© 2021 Momen R, et al. Distributed under Creative Commons CC-BY 4.0 Creative CommonsAttribution

How to cite this article

Momen R, Morales-Bayuelo A. New Insights to Understand the CoMFA Analysis within the Density Functional Theory Framework. J Biomed Res Environ Sci. 2021 Nov 05; 2(11): 1067-1073. doi: 10.37871/jbres1349, Article ID: JBRES1349, Available at: https://www.jelsciences.com/articles/jbres1349.pdf

Subject area(s)

Material Science

University/Institute

Central South University

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