List of computer-assisted organic synthesis software

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:

  • Spaya - Retrosynthesis planning tool freely accessible provided by Iktos
  • WODCA – no trial version; proprietary software[1]
  • Organic Synthesis Exploration Tool (OSET) – open-source software, abandoned[2]
  • CHIRON – no trial version; proprietary software[3]
  • SynGen – demo version; proprietary software; a unique program for automatic organic synthesis generation; focusses 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[4]
  • 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 – 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.[5]
  • Chematica

See also

References
  1. WODCA
  2. OSET
  3. "CHIRON". Archived from the original on 2015-04-16. Retrieved 2013-02-18.
  4. SYLVIA
  5. "ICSynth". Archived from the original on 2017-12-08. Retrieved 2015-03-03.
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