title: Pharmacophore identification of KSP inhibitors.
abstract: A three-dimensional pharmacophore model was developed based on 25 currently available KSP (kinesin spindle protein) inhibitors in Catalyst software package. The best pharmacophore hypothesis (Hypo1), consisting of four chemical features (one hydrogen-bond acceptor, one hydrogen-bond donor, one aromatic ring, and one hydrophobic group), has a correlation coefficient of 0.965. The results of our study provide a valuable tool in designing new leads with desired biological activity by virtual screening.
authors.affiliation: Department of Medicinal Chemistry, China Pharmaceutical University, 24 Tongjiaxiang, Nanjing 210009, PR China.
authors.forename: Fei
authors.initials: F
authors.lastname: Liu
authors.forename: Qi-Dong
authors.initials: QD
authors.lastname: You
authors.forename: Ya-Dong
authors.initials: YD
authors.lastname: Chen
mesh_terms: D001185:Artificial Intelligence; D002384:Catalysis; D019295:Computational Biology; D015195:Drug Design; D004353:Drug Evaluation, Preclinical; D006860:Hydrogen Bonding; D016547:Kinesins / Q000037:antagonists & inhibitors*; D008958:Models, Molecular; D009010:Monte Carlo Method; D013329:Structure-Activity Relationship
chemical_list: C470243:KIF11 protein, human; D016547:Kinesins