Liu Fei, You Qi-Dong, Chen Ya-Dong
Department of Medicinal Chemistry, China Pharmaceutical University, 24 Tongjiaxiang, Nanjing 210009, PR China.
Bioorg Med Chem Lett. 2007 Feb 1;17(3):722-6. doi: 10.1016/j.bmcl.2006.10.083. Epub 2006 Nov 1.
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.
基于Catalyst软件包中目前可用的25种驱动蛋白纺锤体蛋白（KSP）抑制剂，开发了一种三维药效团模型。最佳药效团假设（Hypo1）由四个化学特征（一个氢键受体、一个氢键供体、一个芳香环和一个疏水基团）组成，其相关系数为0.965。我们的研究结果为通过虚拟筛选设计具有所需生物活性的新先导化合物提供了一个有价值的工具。
