Use of electron density critical points as chemical function-based reduced representations of pharmacological ligands

John Binamé, Nathalie Meurice, Laurence Leherte, Janice Glasgow, Suzanne Fortier, Daniel P. Vercauteren

Research output: Contribution to journalArticle

6 Scopus citations

Abstract

In this paper, we propose a reduced representation of molecules of pharmacological interest based on their chemical functions. The proposed representations of the molecules are obtained by a topological analysis of their electron density maps at medium resolution, leading to graphs of critical points. The distribution of the different types of critical points are compared at various levels of resolution for a training set of 22 molecules in order to define the optimal resolution level leading to the best representation of the various chemical functions. The reduced representations can in the future be used for molecular similarity research and pharmacophore proposals.

Original languageEnglish (US)
Pages (from-to)1394-1401
Number of pages8
JournalJournal of Chemical Information and Computer Sciences
Volume44
Issue number4
DOIs
StatePublished - Jul 1 2004

ASJC Scopus subject areas

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

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