List of computer-assisted organic synthesis software

Short description: none

Computer software for computer-assisted organic synthesis (CAOS) is used in organic chemistry and computational chemistry to facilitate the tasks of designing and predicting chemical reactions. The CAOS problem reduces to identifying a series of chemical reactions which can, from starting materials, produce a desired target 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.

Some examples of CAOS packages are:

* IBM Rxn - [1]
* 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]

* Manifold - Compound searching and retrosynthesis planning tool freely accessible to academic users, developed by PostEra
* Spaya - Retrosynthesis planning tool freely accessible provided by Iktos
* WODCA – no trial version; proprietary software[4]
* Organic Synthesis Exploration Tool (OSET) – open-source software, abandoned[5]
* CHIRON – no trial version; proprietary software[6]
* 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[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]
* Chematica (Now known as Synthia)
* ASKCOS – Open-source suite of synthesis planning and computational chemistry tools.[9]

## 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

1. ↑ AiZynthFinder GitHub
2. ↑ AiZynthFinder Paper
3. ↑ AiZynthFinder: datasets and their performance in the pharmaceutical domain paper
4. ↑ WODCA
5. ↑ OSET
6. ↑ "CHIRON". http://osiris.corg.umontreal.ca/chiron.shtml.
7. ↑ SYLVIA
8. ↑ ICSYNTH
9. ↑ https://askcos.mit.edu/

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