| 柔性构象搜索：遗传算法与POWELL优化法的比较 |
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| 引用本文： | 王亭,周家驹.柔性构象搜索：遗传算法与POWELL优化法的比较[J].计算机与应用化学,1998,15(4):207-210,247. |
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| 作者姓名： | 王亭 周家驹 |
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| 作者单位： | 中国科学院化工冶金研究所中国科学院计算机化学开放实验室 |
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| 摘 要： | 在三维结构搜索中可种算法作构象搜索对系统的搜索速度和命中率有极大的影响。本文在自行的三结构搜索系统３ＤＦＳ的基础上对遗传算法和ＰＯＷＥＬＬ法的构象搜索能力进行了比较，五个典型药效团的搜索结果表明，两种算法在速度和优化能力上各有优势。应视系统的要求区别使用。
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| 关 键 词： | 药物 三维结构搜索 构象搜索 遗传算法 POWELL |
COMPARISION OF GENETIC ALGORITHM AND POWELL METHOD FOR COMFORMATIONALLY FLEXIBLE SEARCHING |
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| WANG Ting,ZHOU Jia-ju.COMPARISION OF GENETIC ALGORITHM AND POWELL METHOD FOR COMFORMATIONALLY FLEXIBLE SEARCHING[J].Computers and Applied Chemistry,1998,15(4):207-210,247. |
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| Authors: | WANG Ting ZHOU Jia-ju |
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| Abstract: | The efficiency and the effectiveness of a 3D searching system can be dramatically influenced by the conformational searching algorithm used in the system. Genetic algorithm and POWELL method are compared about their conformational search utility in a 3D searching system-3DFS developed in our laboratory. The search results of five typical queries suggest that the algorithm choice depends on the requirement, because these two algorithms illustrate advantages in the term of either speed or hit number. |
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| Keywords: | D searching Conformational searching Genetic algorithm POWELL method |
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