title: Comparative molecular active site analysis (CoMASA). 1. An approach to rapid evaluation of 3D QSAR.
abstract: We have developed a rapid evaluation method, comparative molecular active site analysis (CoMASA), for obtaining 3D QSAR. CoMASA has three major advantages: (1) the CoMASA results would easily transform to pharmacophore and/or queries required for 3D database searches, (2) the CoMASA method is not required to consider orientation and translation of molecules against a lattice, and (3) standard PCs can be used to perform the analysis. The potential of these improvements and possible further enhancements are discussed.
authors.affiliation: Institute of Bio-Active Science, Nippon Zoki Pharmaceutical Company Ltd., Kinashi, Yashiro-cho, Kato-gun, Hyogo 673-1461, Japan. t-kotani@nippon-zoki.co.jp
authors.forename: Takayuki
authors.initials: T
authors.lastname: Kotani
authors.forename: Kunihiko
authors.initials: K
authors.lastname: Higashiura
mesh_terms: D001665:Binding Sites; D016000:Cluster Analysis; D051546:Cyclooxygenase 2; D052246:Cyclooxygenase 2 Inhibitors; D016861:Cyclooxygenase Inhibitors / Q000737:chemistry; D007527:Isoenzymes / Q000037:antagonists & inhibitors / Q000737:chemistry; D008958:Models, Molecular; D011451:Prostaglandin-Endoperoxide Synthases / Q000737:chemistry; D021281:Quantitative Structure-Activity Relationship; D013256:Steroids / Q000737:chemistry
chemical_list: D052246:Cyclooxygenase 2 Inhibitors; D016861:Cyclooxygenase Inhibitors; D007527:Isoenzymes; D013256:Steroids; D051546:Cyclooxygenase 2; D011451:Prostaglandin-Endoperoxide Synthases