A novel conformation optimization model and algorithm for structure-based drug design
文献类型：期刊论文
| 作者 | Kang, Ling1,3; Li, Honglin2,3; Zhao, Xiaoyu3; Jiang, Hualiang2 ; Wang, Xicheng3
|
| 刊名 | JOURNAL OF MATHEMATICAL CHEMISTRY
 |
| 出版日期 | 2009-06 |
| 卷号 | 46期号:1页码:182-198 |
| 关键词 | Information entropy Genetic algorithm Molecular docking Multi-scale optimization model Residue groups |
| ISSN号 | 0259-9791 |
| DOI | 10.1007/s10910-008-9454-8 |
| 文献子类 | Article |
| 英文摘要 | 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. |
| WOS关键词 | FLEXIBLE LIGAND DOCKING ; PROTEIN FLEXIBILITY ; MOLECULAR DOCKING ; VALIDATION |
| 资助项目 | National Natural Science Foundation[10772042] ; National Basic Research Program of China[2009CB918501] ; High Science and Technology Project[2006AA01A124] ; High Science and Technology Project[2007AA02Z304] ; Shanghai Committee of Science and Technology[107dz22004] |
| WOS研究方向 | Chemistry ; Mathematics |
| 语种 | 英语 |
| WOS记录号 | WOS:000264886100012 |
| 出版者 | SPRINGER |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/279228]  |
| 专题 | 药物发现与设计中心 中科院受体结构与功能重点实验室 新药研究国家重点实验室 |
| 通讯作者 | Jiang, Hualiang |
| 作者单位 | 1.Dalian Univ Technol, Dept Comp Sci & Engn, Sch Elect & Informat Engn, Dalian 116023, Peoples R China; 2.Chinese Acad Sci, Drug Discovery & Design Ctr, State Key Lab Drug Res, Shanghai Inst Mat Med, Shanghai 201203, Peoples R China; 3.Dalian Univ Technol, Dept Engn Mech, State Key Lab Struct Anal Ind Equipment, Dalian 116023, Peoples R China |
| 推荐引用方式 GB/T 7714 | Kang, Ling,Li, Honglin,Zhao, Xiaoyu,et al. A novel conformation optimization model and algorithm for structure-based drug design[J]. JOURNAL OF MATHEMATICAL CHEMISTRY,2009,46(1):182-198. |
| APA | Kang, Ling,Li, Honglin,Zhao, Xiaoyu,Jiang, Hualiang,&Wang, Xicheng.(2009).A novel conformation optimization model and algorithm for structure-based drug design.JOURNAL OF MATHEMATICAL CHEMISTRY,46(1),182-198. |
| MLA | Kang, Ling,et al."A novel conformation optimization model and algorithm for structure-based drug design".JOURNAL OF MATHEMATICAL CHEMISTRY 46.1(2009):182-198. |
入库方式： OAI收割
来源：上海药物研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。