Optimal arrangement of multiple small search grids for improving protein-ligand docking

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概要

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• Glide protein-ligand docking algorithm often fails to find a correct binding mode because the search easily falls into local minima, when the search target area widely distributes on a protein surface and a large search grid is used. In this research, we propose a novel method to improve search efficiency in the case by dividing a large search grid into multiple small search grids. In addition, we propose a method to minimize the number of these grids by converting the problem into a set cover problem.

• 一般社団法人情報処理学会の論文
• 2014-07-14

著者

• Tomohiro Ban

  Tokyo Institute of technology

• Takashi Ishida

  Tokyo Institute of technology

• Yutaka Akiyama

  Tokyo Institute of technology

関連論文

• Optimal arrangement of multiple small search grids for improving protein-ligand docking

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