Pharmacophore identification of KSP inhibitors

摘要：

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 (Hypol), 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.

关键词： Pharmacophore Mitotic kinesin KSP inhibitors.

作者: Fei Liu Qi-Dong You Ya-Dong Chen

作者单位: Department of Medicinal Chemistry, China Pharmaceutical University, 24 Tongjiaxiang,Nanjing 210009, PR China

会议类型: 国际会议

会议名称: The 3rd International Conference of Molecular Simulations and Applied Informatics Technologies(第三届国际分子模拟与信息技术应用学术会议)

会议地点: 杭州

会议语种:英文

页码: 1197-1201

在线出版日期: 2007-04-01（万方平台首次上网日期，不代表论文的发表时间）