Molecular docking methods based on drug discovery grid
文献类型：期刊论文
| 作者 | Li, Zhengfu2,3; Kang, Ling3; Yu, Kunqian1 ; Wang, Xicheng3
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| 刊名 | Huazhong Keji Daxue Xuebao (Ziran Kexue Ban)/Journal of Huazhong University of Science and Technology (Natural Science Edition)
 |
| 出版日期 | 2011-06 |
| 卷号 | 39期号:SUPPL. 1页码:205-208 |
| ISSN号 | 16714512 |
| 文献子类 | Article |
| 英文摘要 | Two optimization models for drug molecular design was presented, which were used to find optimal molecular orientation and conformation by minimizing the intermolecular interaction energy. Rough docking model considers ligand flexibility only. The cartesian coordinates of the ligand centre and the torsion angles of the ligand atoms were as the design variables. And the receptor was treated as a rigid body. Refined docking model considers the flexibility of both the ligand and receptor simultaneously. A concept of residue groups was introduced to describe the protein movement approximately and the movement of ligand was described as same as the rough docking model. An adaptive genetic algorithm in conjunction with multi-population genetic strategy entropy-based searching technique with narrowing down space and the quasi-exact penalty function was developed to solve the optimization problem, making the high efficiency of genetic evolution. The new docking programs AGAsDock (rough docking) and FlexGAsDock (refinded docking) have been developed on the Drug Discovery Grid. The docking results show that the method can efficiently used in the drug molecular design and give kind grid speedup and efficiency. |
| 语种 | 中文 |
| 出版者 | Huazhong University of Science and Technology |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/267000]  |
| 专题 | 药物发现与设计中心 |
| 通讯作者 | Wang, Xicheng |
| 作者单位 | 1.Shanghai Institute of Materia Medica, Chinese Acad. of Sci., Shanghai 201203, China 2.School of Computer Science and Technology, Dalian University of Technology, Dalian 116024, Liaoning, China; 3.State Key Laboratory of Structural Analyses for Industrial Equipment, Dalian University of Technology, Dalian 116024, Liaoning, China; |
| 推荐引用方式 GB/T 7714 | Li, Zhengfu,Kang, Ling,Yu, Kunqian,et al. Molecular docking methods based on drug discovery grid[J]. Huazhong Keji Daxue Xuebao (Ziran Kexue Ban)/Journal of Huazhong University of Science and Technology (Natural Science Edition),2011,39(SUPPL. 1):205-208. |
| APA | Li, Zhengfu,Kang, Ling,Yu, Kunqian,&Wang, Xicheng.(2011).Molecular docking methods based on drug discovery grid.Huazhong Keji Daxue Xuebao (Ziran Kexue Ban)/Journal of Huazhong University of Science and Technology (Natural Science Edition),39(SUPPL. 1),205-208. |
| MLA | Li, Zhengfu,et al."Molecular docking methods based on drug discovery grid".Huazhong Keji Daxue Xuebao (Ziran Kexue Ban)/Journal of Huazhong University of Science and Technology (Natural Science Edition) 39.SUPPL. 1(2011):205-208. |
入库方式： OAI收割
来源：上海药物研究所
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