ci0c00448_si_001.pdf (201.22 kB)
Download file

Adapting CHMTRN (CHeMistry TRaNslator) for a New Use

Download (201.22 kB)
journal contribution
posted on 01.07.2020, 16:34 authored by Philip N. Judson, Wolf-Dietrich Ihlenfeldt, Hitesh Patel, Victorien Delannée, Nadya Tarasova, Marc C. Nicklaus
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.