基于蚁群算法骨性关节炎中药分子的分子对接研究  

Research on molecular docking of molecules in osteoarthritis Chinese medicine based on ant colony algorithm

作　　者：张晓[1] 叶少珍[2] 

机构地区：[1]福州大学数学与计算机科学学院,福建福州350108 [2]福建省医疗器械与医药技术重点实验室,福建福州350002

出　　处：《福州大学学报（自然科学版）》2012年第4期478-483,共6页Journal of Fuzhou University(Natural Science Edition)

基　　金：福建省自然科学基金资助项目(2009J01282);福建省科技平台建设资助项目(2008J1005)

摘　　要：对治疗骨性关节炎的中药分子进行计算机分子对接研究,并对实验结果进行分析.对接过程中使用DOCK的评分函数进行能量计算,用蚁群算法改进对接的构象搜索过程并用均匀设计法确定蚁群算法的合适实验参数.实验数据来源于治疗骨性关节炎中药中的药物分子,选择5个分子与相应的靶标分子进行对接,实验结果与改进前使用单纯形方法的结果进行对比,时间及精度性能指标上都有所改善,显示蚁群算法用于优化对接过程中的构象搜索是有效的.The molecules in osteoarthritis Chinese medicine were studied by molecular docking and the results were analyzed in this paper. The evaluation function was calculated by the DOCK program. The parameters of dock with the ant colony algorithm were determined by the uniform design method to improve the optimization process. Five molecules in osteoarthritis Chinese medicine and corresponding targets were choosen to do the docking experiments. Compared to the simplex method, the results show that docking with ant colony algorithm can more effectively improve the conformation search of the docking process, which has less time and better precision.

关 键 词：骨性关节炎 中药分子 分子对接 蚁群算法 

分 类 号：TP319[自动化与计算机技术—计算机软件与理论]