Automatic search for maximum similarity between molecular electrostatic potential distributions

Francesc Manaut, Ferran Sanz, Jaume José, Massimo Milesi

Research output: Contribution to journalArticleResearchpeer-review

54 Citations (Scopus)

Abstract

A new computer program has been developed to automatically obtain the relative position of two molecules in which the similarity between molecular electrostatic-potential distributions is greatest. These distributions are considered in a volume around the molecules, and the similarity is measured by the Spearman rank coefficient. The program has been tested using several pairs of molecules: water vs. water; phenylethylamine and phenylpropylamine vs. benzylamine; and methotrexate vs. dihydrofolic acid. © 1991 ESCOM Science Publishers B.V.
Original languageEnglish
Pages (from-to)371-380
JournalJournal of Computer-Aided Molecular Design
Volume5
Issue number4
DOIs
Publication statusPublished - 1 Aug 1991

Keywords

  • Computational chemistry software
  • DHFR
  • Molecular electrostatic potential
  • Molecular similarity
  • Optimal relative position
  • Spearman coefficient

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