Molecular alignment using multipole moments

Loris Moretti, W. Graham Richards

Research output: Contribution to journalArticle

Abstract

Molecules can be aligned on the basis of their computed electrical multipole moments. This description of molecular electrostatics is proposed and evaluated for similarity applications. It accurately models the charge distribution in compounds with medicinal chemistry interest where electrostatics is known to play an important role in their interaction with the target.

Original languageEnglish
Pages (from-to)5887-5890
Number of pages4
JournalBioorganic and Medicinal Chemistry Letters
Volume20
Issue number19
DOIs
Publication statusPublished - Oct 1 2010

Keywords

  • Electrostatic similarity
  • Multipole moments
  • Structural alignment
  • Virtual screening

ASJC Scopus subject areas

  • Pharmaceutical Science
  • Drug Discovery
  • Organic Chemistry
  • Molecular Medicine
  • Molecular Biology
  • Clinical Biochemistry
  • Biochemistry

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