Pharmacophore identification of KSP inhibitors.
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.
Liu
Fei
F
Department of Medicinal Chemistry, China Pharmaceutical University, 24 Tongjiaxiang, Nanjing 210009, PR China.
You
Qi-Dong
QD
Chen
Ya-Dong
YD
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
C470243:KIF11 protein, human; D016547:Kinesins