Development of the Proposal Function for Retrosyntheses Utilizing Transform

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  • SATOH Koji
    Chemical Technology Research Laboratories, Daiichi Pharmaceutical Co., Ltd
  • YUKIMOTO Yusuke
    Chemical Technology Research Laboratories, Daiichi Pharmaceutical Co., Ltd
  • FUNATSU Kimito
    Department of Knowledge-Based Information Engineering, Toyohashi University of Technology

Bibliographic Information

Other Title
  • Transformを利用した逆合成ルート提案機能の開発

Description

In order to embody retrosyntheses that experimental chemists intuitively recognize on a computer, we have developed the proposal function of retrosynthetic processes utiliiing transforms, TransformOriented module for Synthesis Planning (called TOSP). Although the concept of TOSP is identical to that of conventional empirical computer-assisted synthesis planning systems such as LHASA and SECS, the retrosynthetic proposal algorithm of TOSP is different from those of conventional empirical computer-assisted synthesis planning systems. TOSP has six remarkable characteristics as follows: (1)construction of bit sets of topological information for the target molecule, (2) acquisition of general functional groups based on the topological information, (3) perception of substructural functional groups in the target molecule, (4) simplification for description of transforms in the form of transform file, (5) treatment of equivalent bonds with improvement of Set Reduction algorithm, and (6) original treatment of aromatic bonds when these bonds are strategic bonds.<BR>In addition, we applied practical compounds to TOSP for confirming the utility of it. As the result, it was proved that TOSP had the effective ability to propose retrosynthetic processes using combined known organic synthetic reactions.

Journal

  • NIPPON KAGAKU KAISHI

    NIPPON KAGAKU KAISHI 1997 (6), 435-441, 1997-06-10

    The Chemical Society of Japan

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