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Adapting CHMTRN (CHeMistry TRaNslator) for a New Use
journal contribution
posted on 2020-07-01, 16:34 authored by Philip N. Judson, Wolf-Dietrich Ihlenfeldt, Hitesh Patel, Victorien Delannée, Nadya Tarasova, Marc C. NicklausWe 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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chemical pattern description languageSynthetic AnalysisHarvard Universitycomputer programknowledge baseHeuristics Appliedchemical retro-reactionsCHeMistry TRaNslatordrug-like chemical structuresLHASASynthetically Accessible Virtual In...forward-synthetic SAVI projectCHMTRN languageretrosynthetic routesAdapting CHMTRNPATRAN
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