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Adapting CHMTRN (CHeMistry TRaNslator) for a New Use

  1. Author:
    Judson, Philip N.
    Ihlenfeldt, Wolf-Dietrich
    Patel,Hitesh
    Delannee,Victorien
    Tarasova,Nadya
    Nicklaus,Marc

  2. Author Address

    Heather Lea, Norwood HG3 1TE, Harrogate, England.Xemistry GmbH, D-61479 Glashutten, Germany.NCI, Comp Aided Drug Design Grp, Chem Biol Lab, Ctr Canc Res,NIH, Frederick, MD 21702 USA.NCI, Synthet Biol & Drug Discovery Grp, Lab Canc Immunometab, Ctr Canc Res,NIH, Frederick, MD 21702 USA.
    1. Year: 2020
    2. Date: JUL 27
  2. Journal: JOURNAL OF CHEMICAL INFORMATION AND MODELING
  3. AMER CHEMICAL SOC,
    1. 60
    2. 7
    3. Pages: 3336-3341
  5. Type of Article: Article
  6. ISSN: 1549-9596
  1. Abstract:

    We have adopted and extended the CHMTRN language and used it for the knowledge base of a computer program to generate a large database of synthetically accessible, drug-like chemical structures, the Synthetically Accessible Virtual Inventory (SAVI) Database. CHMTRN is a powerful language originally developed in the LHASA (Logic and Heuristics Applied to Synthetic Analysis) project at Harvard University and used together with the chemical pattern description language, PATRAN, to describe chemical retro-reactions. The languages have proven to be useful beyond the design of retrosynthetic routes and have the potential for much wider use in chemistry; this paper describes CHMTRN and PATRAN as now reimplemented for the forward-synthetic SAVI project but able to describe both forward and retro-reactions.

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External Sources

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  2. DOI: 10.1021/acs.jcim.0c00448
  3. View record in Web of Science®
  4. WOS: 000557375300004

Library Notes

  1. Fiscal Year: FY2019-2020
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