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Expert System Assisted Pharmacophore Identification

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journal contribution
posted on 05.02.2000, 00:00 authored by Attilla Ting, Ross McGuire, A. Peter Johnson, Stuart Green
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.