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

Laurence Leherte, Nathalie Meurice, Daniel P. Vercauteren

Research output: Contribution to journalArticle

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 languageEnglish (US)
Pages (from-to)816-832
Number of pages17
JournalJournal of Chemical Information and Computer Sciences
Volume40
Issue number3
DOIs
StatePublished - Jan 1 2000

ASJC Scopus subject areas

  • Chemistry(all)
  • Information Systems
  • Computer Science Applications
  • Computational Theory and Mathematics

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