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作者:

Wang Li (Wang Li.) | Weng Zi-jun (Weng Zi-jun.) | Liang Yi (Liang Yi.) | Wang Yong (Wang Yong.) | Di Rui-hua (Di Rui-hua.)

收录:

CPCI-S

摘要:

Molecular docking is one of the most important methods in Computer assisted drug design, with the dreg activity of flexible ligands verified during docking to macromolecular targets, its use value Could be determined. Because of the large quantity of ligands in data bank, it will be extraordinarily time-consuming to compute the interaction between ligands and macromolecules. The paper lays emphasis on Lamarckian Genetic Algorithm of Autodock, furthermore, in accordance with the key links in the Autodock program, a Suite of parallel approaches is not only designed but implemented. In the end, the parallel approaches prove effective in improving the performance of Autodock through thoroughly testing.

关键词:

Genetic Algorithm Molecular docking MPI Parallel Lamarckian Genetic Algorithm

作者机构:

  • [ 1 ] [Wang Li]Beijing Univ Technol, Coll Comp Sci, Beijing 100124, Peoples R China
  • [ 2 ] [Weng Zi-jun]Beijing Univ Technol, Coll Comp Sci, Beijing 100124, Peoples R China
  • [ 3 ] [Liang Yi]Beijing Univ Technol, Coll Comp Sci, Beijing 100124, Peoples R China
  • [ 4 ] [Wang Yong]Beijing Univ Technol, Coll Comp Sci, Beijing 100124, Peoples R China
  • [ 5 ] [Di Rui-hua]Beijing Univ Technol, Coll Comp Sci, Beijing 100124, Peoples R China

通讯作者信息:

  • [Wang Li]Beijing Univ Technol, Coll Comp Sci, Beijing 100124, Peoples R China

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来源 :

HPCC 2008: 10TH IEEE INTERNATIONAL CONFERENCE ON HIGH PERFORMANCE COMPUTING AND COMMUNICATIONS, PROCEEDINGS

年份: 2008

页码: 689-694

语种: 英文

被引次数:

WoS核心集被引频次: 5

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ESI高被引论文在榜: 0 展开所有

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