2. Academic Validation
  3. Molecular similarity from atomic electrostatic multipole comparisons. Application to anti-HIV drugs

Molecular similarity from atomic electrostatic multipole comparisons. Application to anti-HIV drugs

  • J Med Chem. 1995 May 12;38(10):1635-40. doi: 10.1021/jm00010a007.
E M Burgess 1,  J A Ruell,  L H Zalkow,  R D Haugwitz
Affiliations

Affiliation

  • 1 School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta 30332, USA.
PMID: 7752188 DOI: 10.1021/jm00010a007
Abstract

A procedure is presented for the rapid calculation of the similarity between a pair of molecules based on atomic electrostatic multipole comparison. The multipoles are derived from semiempirical SCF wave functions, and the results obtained compare favorably with ab initio results. The method is illustrated by correlating the similarity and anti-HIV-1 activity of a series of azo compounds. Some generalizations are presented on the structure-activity relationships which are based on the atomic multipole distribution in the azo compounds.

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