SynRoute: A Retrosynthetic Planning Software

Computer-assisted synthetic planning has seen major advancements
that stem from the availability of large reaction databases and artificial
intelligence methodologies. SynRoute is a new retrosynthetic planning
software tool that uses a relatively small number of general reaction
templates, currently 263, along with a literature-based reaction database
to find short, practical synthetic routes for target compounds. For
each reaction template, a machine learning classifier is trained using
data from the Pistachio reaction database to predict whether new computer-generated
reactions based on the template are likely to work experimentally
in the laboratory. This reaction generation methodology is used together
with a vectorized Dijkstra-like search of top-scoring routes organized
by synthetic strategies for easy browsing by a synthetic chemist.
SynRoute was able to find routes for an average of 83% of compounds
based on selection of random subsets of drug-like compounds from the
ChEMBL database. Laboratory evaluation of 12 routes produced by SynRoute,
to synthesize compounds not from the previous random subsets, demonstrated
the ability to produce feasible overall synthetic strategies for all
compounds evaluated.