List of computer-assisted organic synthesis software
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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.
CAOS programs
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- [https://molecule.one/ M1 RetroScore powered by CAS] - demo available, based on ML models trained on CAS SciFinder data [https://www.cas.org/press-releases/cas-and-moleculeone-announce-strategic-collaboration-accelerate-drug]
- Syntheseus - [https://github.com/microsoft/syntheseus]
- ChemAIRS - demo available, developed by [https://chemical.ai/ Chemical.AI] as a commercial suite of software. In addition to retrosynthesis, the tool has some unique functions such as SA (synthetic accessibility) score and process chemistry.{{Cite web |title=Chemical.AI |url=https://chemical.ai/ |access-date=2025-02-05 |website=chemical.ai}}
- Spaya - [https://iktos.ai/spaya/ Retrosynthesis planning tool freely accessible provided by Iktos] {{Webarchive|url=https://web.archive.org/web/20230611002032/https://iktos.ai/spaya/ |date=2023-06-11 }}
- IBM Rxn - [https://rxn.res.ibm.com/]
- AiZynthFinder - [https://github.com/MolecularAI/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.[https://github.com/MolecularAI/aizynthfinder AiZynthFinder GitHub][https://jcheminf.biomedcentral.com/articles/10.1186/s13321-020-00472-1 AiZynthFinder Paper][https://pubs.rsc.org/en/content/articlelanding/2020/SC/C9SC04944D AiZynthFinder: datasets and their performance in the pharmaceutical domain paper]
- Manifold - [https://postera.ai/manifold Compound searching and retrosynthesis planning tool freely accessible to academic users, developed by PostEra] {{Webarchive|url=https://web.archive.org/web/20220113073828/https://postera.ai/manifold |date=2022-01-13 }}
- WODCA – no trial version; proprietary software[http://www2.chemie.uni-erlangen.de/software/wodca/ WODCA]
- Organic Synthesis Exploration Tool (OSET) – open-source software, abandoned[http://www.sai.msu.su/sal/Z/2/OSET.html OSET]
- CHIRON – no trial version; proprietary software{{Cite web |url=http://osiris.corg.umontreal.ca/chiron.shtml |title=CHIRON |access-date=2013-02-18 |archive-url=https://web.archive.org/web/20150416001829/http://osiris.corg.umontreal.ca/chiron.shtml |archive-date=2015-04-16 |url-status=dead }}
- 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 (e.g., generated by de novo design experiments or retrieved from large virtual compound libraries) according to their synthetic complexity[http://www.molecular-networks.com/products/sylvia SYLVIA]
- 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.[https://www.deepmatter.io/products/icsynth/ ICSYNTH]
- Chematica (Now known as Synthia)
- ASKCOS – Open-source suite of synthesis planning and computational chemistry tools.{{Cite web |title=ASKCOS MIT |url=https://askcos.mit.edu/ |access-date=2025-05-11 |website=askcos.mit.edu |language=en}}
See also
- Comparison of software for molecular mechanics modeling
- Molecular design software
- Molecule editor
- Molecular modeling on GPU
- List of software for nanostructures modeling
- Semi-empirical quantum chemistry methods
- Computational chemical methods in solid state physics, with periodic boundary conditions
- Valence bond programs
References
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Category:Computational chemistry software