Expert System Assisted Pharmacophore Identification

Attilla Ting, Ross McGuire,† A. Peter Johnson,* and Stuart Green
ICAMS, School of Chemistry, University of Leeds, Leeds, LS2 9JT, U.K.
J. Chem. Inf. Comput. Sci., 2000, 40 (2), pp 347–353
DOI: 10.1021/ci990106h
Publication Date (Web): February 5, 2000
Copyright © 2000 American Chemical Society
†

 Organon Labs Ltd., Newhouse ML1 5SH, Scotland, U.K.

,
*

 To whom correspondence should be addressed.

Abstract

An expert system for automatic perception of pharmacophoric groups is presented. Important features include consideration of the protonation state at physiological pH and detection of potential tautomerism. This perception information is used in the generation of pharmacophores using clique detection.

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History

  • Published In Issue March 27, 2000
  • Received August 15, 1999

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