List of computer-assisted organic synthesis software


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. 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.

CAOS programs

  • – demo available, based on ML models trained on CAS SciFinder data
  • Syntheseus –
  • ChemAIRS – demo available, developed by as a commercial suite of software. In addition to retrosynthesis, the tool has some unique functions such as SA score and process chemistry.
  • Spaya –
  • – A freely accessible, cloud-based service developed by IBM that uses AI models to predict chemical reactions and generate retrosynthesis pathways. The tool suite also provides additional capabilities, such as robotic integration and model finetuning, for paid subscribers.
  • AiZynthFinder – 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.
  • Manifold –
  • WODCA – no trial version; proprietary software
  • Organic Synthesis Exploration Tool – open-source software, abandoned
  • CHIRON – no trial version; proprietary software
  • 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
  • LHASA – demo available but not linked ; proprietary software
  • SYLVIA – demo version; proprietary software; rapidly evaluates the ease of synthesis of organic compounds; can prioritize thousands of structures according to their synthetic complexity
  • ChemPlanner - 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.
  • Chematica
  • ASKCOS – Open-source suite of synthesis planning and computational chemistry tools.