Expert system assisted pharmacophore identification

Authors
Ting, A McGuire, R Johnson, AP Green, S
Citation
A. Ting et al., Expert system assisted pharmacophore identification, J CHEM INF, 40(2), 2000, pp. 347-353
Citations number
29
Categorie Soggetti
Chemistry
Journal title
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES
ISSN journal
00952338 → ACNP
Volume
40
Issue
2
Year of publication
2000
Pages
347 - 353
Database
ISI
SICI code
0095-2338(200003/04)40:2<347:ESAPI>2.0.ZU;2-X
Abstract
An expert system for automatic perception of pharmacophoric groups is prese nted. Important features include consideration of the protonation state at physiological pH and detection of potential tautomerism. This perception in formation is used in the generation of pharmacophores using clique detectio n.