Computer-assisted organic synthesis software is a type of
application software used in
organic chemistry in tandem with
computational chemistry to help facilitate the tasks of designing, predicting, and producing
chemical reactions. CAOS aims to identify a series of chemical reactions which, from a starting compound, can produce a desired
molecule. CAOS algorithms typically use two
databases: a first one of known chemical reactions and a second one of known starting materials (i.e., typically molecules available commercially). Desirable synthetic plans cost less, have high yield, and avoid using hazardous reactions and intermediates. Typically cast as a planning problem, significant progress has been made in CAOS.
AiZynthFinder -
A freely accessible open source retrosynthetic planning tool developed as a collaboration between AstraZeneca and the University of Bern. AiZynthFinder predicts synthetic routes to a given target compound, and can be retrained on a users own dataset whether from public or proprietary sources.[1][2][3]
SynGen – demo version;
proprietary software; a unique program for automatic organic synthesis generation; focuses on generating the shortest, lowest cost synthetic routes for a given target organic compound, and is thus a useful tool for synthesis planning
SYLVIA – demo version;
proprietary software; rapidly evaluates the ease of synthesis of organic compounds; can prioritize thousands of structures (e.g., generated by de novo design experiments or retrieved from large virtual compound libraries) according to their synthetic complexity[7]
ChemPlanner (formerly ARChem – Route Designer) - is an
expert system to help chemists design viable synthetic routes for their target molecules; the
knowledge base of reaction rules is algorithmically derived from reaction databases, and commercially available starting materials are used as termination points for the retrosynthetic search
ICSYNTH – demo available;
proprietary software; A computer aided synthesis design tool that enables chemists to generate synthetic pathways for a target molecule, and a multistep interactive synthesis tree; at its core is an algorithmic chemical knowledge base of transform libraries that are automatically generated from reaction databases.[8]