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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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  • Manifold - Compound searching and retrosynthesis planning tool freely accessible to academic users, developed by PostEra
  • 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

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References

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  1. ^ AiZynthFinder GitHub
  2. ^ AiZynthFinder Paper
  3. ^ AiZynthFinder: datasets and their performance in the pharmaceutical domain paper
  4. ^ WODCA
  5. ^ OSET
  6. ^ "CHIRON". Archived from the original on 2015-04-16. Retrieved 2013-02-18.
  7. ^ SYLVIA
  8. ^ ICSYNTH
  9. ^ https://askcos.mit.edu/