分子の三次元構造の類似性:方法とアルゴリズム 3D Molecular Similarity : Method and Algorithms

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This study presents a method and algorithms for calculation of 3D similarity between pairs of chemical structures represented as 3D molecular graphs. Similarity searching in chemical databases is widely used for virtual screening, lead discovery and optimization, and most recently protein amino-acid sequences studies to discover and determine the functionality of a new isolated protein. This method has obvious advantages over other known methods due to the following: (<I>i</I>) the superposition method does not depend on the preliminary alignments of the chemical structures; (<I>ii</I>) entire conformational space is searched without generation of each conformer; (<I>iii</I>) excellent discrimination between geometrical isomers. Although it is a computationally demanding method, recent implementation of maximum clique algorithm and bound smoothing algorithm made possible the optimization of this method and application to similarity searching in chemical databases of non trivial size.

収録刊行物

  • Journal of computer chemistry, Japan

    Journal of computer chemistry, Japan 5(1), 39-46, 2006-03-15

    日本コンピュータ化学会

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各種コード

  • NII論文ID(NAID)
    130000056811
  • NII書誌ID(NCID)
    AA11657986
  • 本文言語コード
    ENG
  • 資料種別
    ART
  • ISSN
    13471767
  • NDL 記事登録ID
    7915368
  • NDL 雑誌分類
    ZP1(科学技術--化学・化学工業) // ZM13(科学技術--科学技術一般--データ処理・計算機)
  • NDL 請求記号
    Z74-C857
  • データ提供元
    CJP書誌  NDL  J-STAGE 
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