GAsDock: a new approach for rapid flexible docking based on an improved multi-population genetic algorithm
文献类型：期刊论文
| 作者 | Li, HL; Li, CL; Gui, CS; Luo, XM ; Chen, KX; Shen, JH; Wang, XC; Jiang, HL
|
| 刊名 | BIOORGANIC & MEDICINAL CHEMISTRY LETTERS
 |
| 出版日期 | 2004-09-20 |
| 卷号 | 14期号:18页码:4671-4676 |
| 关键词 | docking genetic algorithm information entropy virtual screening |
| ISSN号 | 0960-894X |
| DOI | 10.1016/j.bmcl.2004.06.091 |
| 文献子类 | Article |
| 英文摘要 | Based on an improved multi-population genetic algorithm, a new fast flexible docking program, GAsDock, was developed. The docking accuracy, screening efficiency, and docking speed of GAsDock were evaluated by the docking results of thymidine kinase (TK) and HIV-1 reverse transcriptase (RT) enzyme with 10 available inhibitors of each protein and 990 randomly selected ligands. Nine of the ten known inhibitors of TK were accurately docked into the protein active site, the root-mean-square deviation (RMSD) values between the docking and X-ray crystal structures are less than 1.7Angstrom; binding poses (conformation and orientation) of 9 of the 10 known inhibitors of RT were reproduced by GAsDock with RMSD values less than 2.0Angstrom. The docking time is approximately in proportion to the number of rotatable bonds of ligands; GAsDock can finish a docking simulation within 60s for a ligand with no more than 20 rotatable bonds. Results indicate that GAsDock is an accurate and remarkably faster docking program in comparison with other docking programs, which is applausive in the application of virtual screening. (C) 2004 Elsevier Ltd. All rights reserved. |
| WOS关键词 | PROTEIN-LIGAND INTERACTIONS ; AUTOMATED DOCKING ; SCORING FUNCTION ; HIV-1 PROTEASE ; RECOGNITION ; COMPLEXES ; SEARCH |
| WOS研究方向 | Pharmacology & Pharmacy ; Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000223709400014 |
| 出版者 | PERGAMON-ELSEVIER SCIENCE LTD |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/274021]  |
| 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 | Shen, JH |
| 作者单位 | 1.Chinese Acad Sci, Shanghai Inst Biol Sci, Shanghai Inst Mat Med, State Key Lab Drug Res,Drug Discovery & Design Ct, Shanghai 201203, Peoples R China 2.Dalian Univ Technol, State Key Lab Struct Anal Ind Equipment, Dept Mech Engn, Dalian 116023, Peoples R China |
| 推荐引用方式 GB/T 7714 | Li, HL,Li, CL,Gui, CS,et al. GAsDock: a new approach for rapid flexible docking based on an improved multi-population genetic algorithm[J]. BIOORGANIC & MEDICINAL CHEMISTRY LETTERS,2004,14(18):4671-4676. |
| APA | Li, HL.,Li, CL.,Gui, CS.,Luo, XM.,Chen, KX.,...&Jiang, HL.(2004).GAsDock: a new approach for rapid flexible docking based on an improved multi-population genetic algorithm.BIOORGANIC & MEDICINAL CHEMISTRY LETTERS,14(18),4671-4676. |
| MLA | Li, HL,et al."GAsDock: a new approach for rapid flexible docking based on an improved multi-population genetic algorithm".BIOORGANIC & MEDICINAL CHEMISTRY LETTERS 14.18(2004):4671-4676. |
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。