Quantitative clustering and matching of conformers using average electron densities

Quantitative clustering and matching of conformers using average electron densities

This study presents a new approach of quantitatively clustering conformers of small molecules, such that conformers of the same group share similar electrostatic potential (ESP) maps. This helps expedite the drug design process as ESP maps guide the “key & lock” complementarity between a mol...

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Bibliographic Details
Main Author: Alya A. Arabi
Format: Article
Language:English
Published: Elsevier 2024-05-01
Series:Arabian Journal of Chemistry
Subjects:
Average electron density
Conformer clustering
Conformer matching
Electrostatic potential maps
Key & lock complementarity
Bioisosteres
Online Access:http://www.sciencedirect.com/science/article/pii/S1878535224001126

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http://www.sciencedirect.com/science/article/pii/S1878535224001126

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