title: [Computational study on prediction of bioactivity for regulation of new designer drugs].
abstract: A method of prediction of biological activities of chemicals has been developed as a new drug-discovery technology. In recent years, a wide distribution of non-controlled psychotropic substances has become a serious problem in Japan. It takes a long time to evaluate their bioactivity in vitro and in vivo. Computer simulation could regulate new designer drugs in a short time. Prediction of biological activities of these drugs was performed by quantitative structure-activity relationship (QSAR) and pharmacophore-fingerprint method. A preliminary demonstration to predict the bioactivity of 4-methcathinone, a cathinone derivative that is widely distributed, by two methods is described herein.
authors.affiliation: Division of Organic Chemistry, National Institute of Health Sciences, Tokyo, Japan. masaaki@nihs.go.jp
authors.forename: Masaaki
authors.initials: M
authors.lastname: Kurihara
mesh_terms: D003198:Computer Simulation; D015198:Designer Drugs / Q000494:pharmacology; D055808:Drug Discovery / Q000379:methods*; D005544:Forecasting; D007564:Japan; D010600:Pharmacology / Q000379:methods*; D011427:Propiophenones / Q000494:pharmacology; D011619:Psychotropic Drugs / Q000494:pharmacology; D013329:Structure-Activity Relationship
chemical_list: D015198:Designer Drugs; D011427:Propiophenones; D011619:Psychotropic Drugs; C047806:monomethylpropion