Molecular docking method considering protein flexibility
文献类型：期刊论文
| 作者 | Kang, Ling1; Li, Hong-Lin2; Wang, Xi-Cheng1,3 |
| 刊名 | Dalian Ligong Daxue Xuebao/Journal of Dalian University of Technology
 |
| 出版日期 | 2008-03 |
| 卷号 | 48期号:2页码:282-286 |
| ISSN号 | 10008608 |
| 文献子类 | Article |
| 英文摘要 | Molecular structural optimization is an invaluable tool in computer-aided molecular design. A new flexible docking optimization model based on induced-fit interaction is proposed. In the model, a concept of residue groups is introduced to describe the protein movement approximately and the movement of ligand is described by the translation, votation and torsion motions. A new iteration scheme in conjunction with the k-means clustering algorithm and genetic algorithm is developed to solve the optimization model for the molecular docking. Multi-population genetic strategy and entropy-based searching technique with narrowing down space are employed in the method, making the efficiency of genetic evolution very high. A new docking program FlexGAsDock considering the protein flexibility has been developed. The docking results show that the method can be used in the drug molecular design efficiently. |
| 语种 | 中文 |
| CSCD记录号 | CSCD:3217446 |
| 出版者 | Dalian University of Technology, Lingshui River, Dalian, 116024, China |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/266991]  |
| 专题 | 药物发现与设计中心 |
| 通讯作者 | Kang, Ling |
| 作者单位 | 1.School of Electronic and Information Engineering, Dalian University of Technology, Dalian 116024, China; 2.Shanghai Institute of Materia Medica, Chinese Acad. of Sci., Shanghai 201203, China; 3.State Key Laboratory of Structural Analysis for Industrial Equipment, Dalian University of Technology, Dalian 116024, China |
| 推荐引用方式 GB/T 7714 | Kang, Ling,Li, Hong-Lin,Wang, Xi-Cheng. Molecular docking method considering protein flexibility[J]. Dalian Ligong Daxue Xuebao/Journal of Dalian University of Technology,2008,48(2):282-286. |
| APA | Kang, Ling,Li, Hong-Lin,&Wang, Xi-Cheng.(2008).Molecular docking method considering protein flexibility.Dalian Ligong Daxue Xuebao/Journal of Dalian University of Technology,48(2),282-286. |
| MLA | Kang, Ling,et al."Molecular docking method considering protein flexibility".Dalian Ligong Daxue Xuebao/Journal of Dalian University of Technology 48.2(2008):282-286. |
入库方式： OAI收割
来源：上海药物研究所
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