A novel conformation optimization model and algorithm for structure-based drug design

摘要：

In this paper, we present a multi-scale optimization model and an entropy-based genetic algorithm for molecular docking. In this model, we introduce to the refined docking design a concept of residue groups based on induced-fit and adopt a combination of conformations in different scales. A new iteration scheme, in conjunction with multi-population evolution strategy, entropy-based searching technique with narrowing down space and the quasi-exact penalty function, is developed to address the optimization problem for molecular docking. A new docking program that accounts for protein flexibility has also been developed. The docking results indicate that the method can be efficiently employed in structure-based drug design.

作者: Ling Kang Honglin Li Xiaoyu Zhao Hualiang Jiang Xicheng Wang

作者单位: Department of Computer Science and Engineering, School of Electronic and Information Engineering, Da Department of Engineering Mechanics, State Key Laboratory of Structural Analysis for Industrial Equi Department of Engineering Mechanics, State Key Laboratory of Structural Analysis for Industrial Equi Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Mater

会议类型: 国际会议

会议名称: The 5th International Conference of Molecular Simulations and Applied Informatics Technologies(第五届国际分子模拟与信息技术应用学术会议 ICMS&I)

会议地点: 武汉

会议语种:英文

页码: 595-611

在线出版日期: 2010-09-01（万方平台首次上网日期，不代表论文的发表时间）