Critical Point Representations of Electron Density Maps for the Comparison of Benzodiazepine-Type Ligands

Laurence Leherte; Nathalie Meurice; Daniel P. Vercauteren

doi:10.1021/ci990112d

Critical Point Representations of Electron Density Maps for the Comparison of Benzodiazepine-Type Ligands

Laurence Leherte, Nathalie Meurice, Daniel P. Vercauteren

Phoenix/Scottsdale, AZ

Research output: Contribution to journal › Article › peer-review

13 Scopus citations

Abstract

A procedure for the comparison of three-dimensional electron density distributions is proposed for similarity searches between pharmacological ligands at various levels of crystallographic resolution. First, a graph representation of molecular electron density distributions is generated using a critical point analysis approach. Pairwise as well as multiple comparisons between the obtained graphs of critical points are then carried out using a Monte Carlo/simulated annealing technique, and results are compared with genetic algorithm solutions.

Original language	English (US)
Pages (from-to)	816-832
Number of pages	17
Journal	Journal of Chemical Information and Computer Sciences
Volume	40
Issue number	3
DOIs	https://doi.org/10.1021/ci990112d
State	Published - 2000

ASJC Scopus subject areas

General Chemistry
Information Systems
Computer Science Applications
Computational Theory and Mathematics

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10.1021/ci990112d

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abstract = "A procedure for the comparison of three-dimensional electron density distributions is proposed for similarity searches between pharmacological ligands at various levels of crystallographic resolution. First, a graph representation of molecular electron density distributions is generated using a critical point analysis approach. Pairwise as well as multiple comparisons between the obtained graphs of critical points are then carried out using a Monte Carlo/simulated annealing technique, and results are compared with genetic algorithm solutions.",

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Critical Point Representations of Electron Density Maps for the Comparison of Benzodiazepine-Type Ligands

Abstract

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