Comparative molecular field analysis (CoMFA). 2. Toward its use with 3D-structural databases

Matthew Clark, Richard D. Cramer, Dumont M. Jones, David E. Patterson, Perry E. Simeroth

Research output: Contribution to journalArticle

215 Scopus citations

Abstract

The primary importance of molecular fields in biological recognition, attested by the number of reported successful CoMFA applications, suggests possible applications in 3D databases. In further support of this possibility, the probability of chance correlation using PLS in typical CoMFA applications is found to be about 5% or less for a cross-validated r2 of 0.3 or greater, a "field fit" strategy for automating the alignment of molecules by seeking minimal differences in their fields is outlined, and a non-biological application of CoMFA, carbonyl hydration, is presented.

Original languageEnglish
Pages (from-to)47-59
Number of pages13
JournalTetrahedron Computer Methodology
Volume3
Issue number1
DOIs
StatePublished - Jan 1 1990
Externally publishedYes

Keywords

  • 3D databases
  • carbonyl addition
  • chance correlation
  • CoMFA
  • Field-fit
  • PLS

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