蛋白质与类药分子的柔性对接  

Flexible Docking of Proteins and “Drug like” Ligands

作　　者：汤海旭[1] 叶玉珍[1] 丁达夫[1] 

机构地区：[1]中国科学院上海生物化学研究所

出　　处：《生物化学与生物物理学报》1998年第6期623-630,共8页

基　　金：国家生物高技术863-103-13-03-03项目

摘　　要：本文利用“禁忌搜索”算法和Ｇｅｈｌｈａａｒ简化能量势函数实现蛋白质与类药分子之间的柔性对接。对包含１００个复合物的检验集进行了计算检验，得到了满意的结果，８９％预测复合物结构的误差小于０．２５ｎｍ。与利用遗传算法进行柔性对接的ＧＯＬＤ程序相比，本方法的成功率高，局限性小，计算时间也短。By using “tabu search” algorithm and Gehlhaar potential function, a new approach is presented for flexible docking of protein and its “drug like” ligand has been developed. Computational test for this method with a set of 100 complexes has been performed, which indicated that the deviation of 89% of the predicted complex conformation was less than 0.25 nm. Compared with GOLD, a program of genetic algorithm, our method has high accuracy, low limit and short computation time.

关 键 词：类药分子 柔性对接 禁忌搜索 蛋白质 

分 类 号：Q510.2[生物学—生物化学]