Misplaced Pages

List of computer-assisted organic synthesis software

Article snapshot taken from Wikipedia with creative commons attribution-sharealike license. Give it a read and then ask your questions in the chat. We can research this topic together.
(Redirected from Organic synthesis software)

This article uses bare URLs, which are uninformative and vulnerable to link rot. Please consider converting them to full citations to ensure the article remains verifiable and maintains a consistent citation style. Several templates and tools are available to assist in formatting, such as reFill (documentation) and Citation bot (documentation). (August 2022) (Learn how and when to remove this message)

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

This is a dynamic list and may never be able to satisfy particular standards for completeness. You can help by adding missing items with reliable sources.
  • Manifold - Compound searching and retrosynthesis planning tool freely accessible to academic users, developed by PostEra Archived 2022-01-13 at the Wayback Machine
  • WODCA – no trial version; proprietary software
  • Organic Synthesis Exploration Tool (OSET) – 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 (e.g., generated by de novo design experiments or retrieved from large virtual compound libraries) according to their synthetic complexity
  • 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.
  • Chematica (Now known as Synthia)
  • ASKCOS – Open-source suite of synthesis planning and computational chemistry tools.

See also

References

  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/
Categories: