Abstract & Article Details
Original Article • Vol.2, Issue 11 • ISSN: 2766-2276 • Open Access • CC BY 4.0
New Insights to Understand the CoMFA Analysis within the Density Functional Theory Framework
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.
Research Topics
How to Cite
Article Information
| Journal | Journal of Biomedical Research & Environmental Sciences (JBRES) |
|---|---|
| ISSN | 2766-2276 |
| DOI | DOI 10.37871/jbres1349 |
| Volume / Issue | Vol. 2, Issue 11 |
| Received | October 25, 2021 |
| Accepted | November 3, 2021 |
| Published | November 5, 2021 |
| Article Type | Original Article |
| Pages | 1067-1073 |
| License | CC BY 4.0 — Open Access |
| Publisher | SciRes Literature LLC, Sheridan, WY, USA |
| Language | English |
Published under CC BY 4.0 — free to share, copy, adapt, and redistribute with attribution.
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