Expert system assisted pharmacophore identification

J Chem Inf Comput Sci. 2000 Mar;40(2):347-53. doi: 10.1021/ci990106h.


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.