An improved adaptive genetic algorithm for protein-ligand docking
文献类型：期刊论文
| 作者 | Kang, Ling2,3; Li, Honglin1,2; Jiang, Hualiang1 ; Wang, Xicheng2
|
| 刊名 | JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
 |
| 出版日期 | 2009-01 |
| 卷号 | 23期号:1页码:1-12 |
| 关键词 | Genetic algorithms Information entropy Molecular docking Optimization design Penalty function Self-adaptation |
| ISSN号 | 0920-654X |
| DOI | 10.1007/s10822-008-9232-5 |
| 文献子类 | Article |
| 英文摘要 | A new optimization model of molecular docking is proposed, and a fast flexible docking method based on an improved adaptive genetic algorithm is developed in this paper. The algorithm takes some advanced techniques, such as multi-population genetic strategy, entropy-based searching technique with self-adaptation and the quasi-exact penalty. A new iteration scheme in conjunction with above techniques is employed to speed up the optimization process and to ensure very rapid and steady convergence. The docking accuracy and efficiency of the method are evaluated by docking results from GOLD test data set, which contains 134 protein-ligand complexes. In over 66.2% of the complexes, the docked pose was within 2.0 A root-mean-square deviation (RMSD) of the X-ray structure. Docking time is approximately in proportion to the number of the rotatable bonds of ligands. |
| WOS关键词 | INCREMENTAL CONSTRUCTION ALGORITHM ; MOLECULAR DOCKING ; FLEXIBLE DOCKING ; AUTOMATED DOCKING ; SEARCH ; DATABASES ; AUTODOCK |
| 资助项目 | National Natural Science Foundation[10772042] ; Special Funds for Major State Basic Research Project[2004CB518901] ; High Science and Technology Project[2006AA01A124] |
| WOS研究方向 | Biochemistry & Molecular Biology ; Biophysics ; Computer Science |
| 语种 | 英语 |
| WOS记录号 | WOS:000261580600001 |
| 出版者 | SPRINGER |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/279394]  |
| 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 | Wang, Xicheng |
| 作者单位 | 1.Chinese Acad Sci, Shanghai Inst Mat Med, Drug Discovery & Design Ctr, State Key Lab Drug Res, Shanghai 201203, Peoples R China; 2.Dalian Univ Technol, Dept Engn Mech, State Key Lab Struct Anal Ind Equipment, Dalian 116023, Peoples R China; 3.Dalian Univ Technol, Sch Elect & Informat Engn, Dept Comp Sci & Engn, Dalian 116023, Peoples R China |
| 推荐引用方式 GB/T 7714 | Kang, Ling,Li, Honglin,Jiang, Hualiang,et al. An improved adaptive genetic algorithm for protein-ligand docking[J]. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN,2009,23(1):1-12. |
| APA | Kang, Ling,Li, Honglin,Jiang, Hualiang,&Wang, Xicheng.(2009).An improved adaptive genetic algorithm for protein-ligand docking.JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN,23(1),1-12. |
| MLA | Kang, Ling,et al."An improved adaptive genetic algorithm for protein-ligand docking".JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN 23.1(2009):1-12. |
入库方式： OAI收割
来源：上海药物研究所
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