tPSODock:基于化学得分函数和两层粒子群算法的计算机分子对接程序  

tPSODock:A program for molecular docking using chemscore method and two - layer particle swarm optimization

作　　者：曹同成[1] 陈开[1] 李通化[1] 

机构地区：[1]同济大学化学系,上海200092

出　　处：《计算机与应用化学》2005年第5期339-343,共5页Computers and Applied Chemistry

基　　金：国家自然科学基金(20275026)

摘　　要：药物分子对接是计算机辅助药物设计的主要方法之一。利用化学得分函数(Chemscore)作为能量函数,以及将一种新的优化算法一两层粒子群算法作为搜索算法,得到了一种新的计算机分子对接程序:tPSODock。利用tPSODock计算了100个蛋白质-配体的复合物,并且与Consdock和Autodock 3.0计算结果进行了对比,结果显示88%的计算结果RMSD小于2.0A, 优于Consdock以及Autodock的计算结果。说明tPSODock在是一种高效的分子对接软件,可以用于大规模数据库的筛选工作,适合新药的开发和研制。A new docking program tPSODock was presented. The program used a new optimization algorithm-two-layer particle swarm optimization (tPSO) to dock ligand molecules into rigid receptor structures. The Chemscore function was implemented as a scoring function. The method has been tested on 100 ligand-protein complexes. The lowest energy geometry produced by the docking protocol was within 2. 0 A root-mean square of the experimental binding mode for 88% of the complexes. The results were compared with those of Consdock and Autodock 3.0, and it turned out that tPSODock gets better results. Therefore, tPSODock was a highly effective molecule docking software and could be effectively applied to virtual screening of large databases.

关 键 词：分子对接 化学得分函数(Chemscore) 粒子群算法 两层粒子群算法 tPSODock 

分 类 号：O6-04[理学—化学]