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 Citations (Scopus)

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
StatePublished - 2000
Externally publishedYes

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Electronic density of states
Benzodiazepines
Carrier concentration
Ligands
Simulated annealing
Genetic algorithms

ASJC Scopus subject areas

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

Cite this

Critical Point Representations of Electron Density Maps for the Comparison of Benzodiazepine-Type Ligands. / Leherte, Laurence; Meurice, Nathalie; Vercauteren, Daniel P.

In: Journal of Chemical Information and Computer Sciences, Vol. 40, No. 3, 2000, p. 816-832.

Research output: Contribution to journalArticle

Leherte, Laurence ; Meurice, Nathalie ; Vercauteren, Daniel P. / Critical Point Representations of Electron Density Maps for the Comparison of Benzodiazepine-Type Ligands. In: Journal of Chemical Information and Computer Sciences. 2000 ; Vol. 40, No. 3. pp. 816-832.
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