Development and advancement of a very-large-scale virtual compound library for drug discovery

DOI
  • Hasegawa Aki
    Laboratory for Computational Molecular Design, Computational Biology Research Core, RIKEN Quantitative Biology Center (QBiC)
  • Fujihara Yasuhiro
    Research Organization for Information Science and Technology (RIST)
  • Morimoto Gentaro
    Laboratory for Computational Molecular Design, Computational Biology Research Core, RIKEN Quantitative Biology Center (QBiC)
  • Hirano Yoshinori
    Laboratory for Computational Molecular Design, Computational Biology Research Core, RIKEN Quantitative Biology Center (QBiC)
  • Okimoto Noriaki
    Laboratory for Computational Molecular Design, Computational Biology Research Core, RIKEN Quantitative Biology Center (QBiC)
  • Taiji Makoto
    Laboratory for Computational Molecular Design, Computational Biology Research Core, RIKEN Quantitative Biology Center (QBiC)
  • Funatsu Kimito
    Department of Chemical System Engineering, School of Engineering, The University of Tokyo

Bibliographic Information

Other Title
  • 創薬に向けた大規模仮想化合物ライブラリの開発と高度化

Description

In the early stage of drug discovery, it is important that the virtual compound library used for computational compound screening contains 1) lots of novel scaffolds in synthetically accessible compounds and 2) useful information for chemical synthesis. We have generated 1,700 million of non-redundant chemical structures from ten million initial chemical structures by applying the structural transformation rules mainly based on named reactions. As all the chemical structures in our virtual library have the synthetic route information, they are instrumental in planning of chemical synthesis strategy. Besides the information of chemical structures and synthetic route information, the physical properties based on molecular descriptors and the fingerprint for the compounds are added to the library: these information are available for searches on substructure, similarity, and druggability. We will develop the highly effective virtual compound library and additionally the sophisticated visualization technology for understanding the chemical space of our virtual compound library.

Journal

Keywords

Details 詳細情報について

  • CRID
    1390001205736922752
  • NII Article ID
    130005146335
  • DOI
    10.11545/ciqs.2015.0_50
  • Text Lang
    ja
  • Data Source
    • JaLC
    • CiNii Articles
  • Abstract License Flag
    Disallowed

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