List of computer-assisted organic synthesis software explained

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

See also

Notes and References

  1. https://github.com/MolecularAI/aizynthfinder AiZynthFinder GitHub
  2. https://jcheminf.biomedcentral.com/articles/10.1186/s13321-020-00472-1 AiZynthFinder Paper
  3. https://pubs.rsc.org/en/content/articlelanding/2020/SC/C9SC04944D AiZynthFinder: datasets and their performance in the pharmaceutical domain paper
  4. http://www2.chemie.uni-erlangen.de/software/wodca/ WODCA
  5. http://www.sai.msu.su/sal/Z/2/OSET.html OSET
  6. Web site: CHIRON . 2013-02-18 . https://web.archive.org/web/20150416001829/http://osiris.corg.umontreal.ca/chiron.shtml . 2015-04-16 . dead .
  7. http://www.molecular-networks.com/products/sylvia SYLVIA
  8. https://www.deepmatter.io/products/icsynth/ ICSYNTH
  9. https://askcos.mit.edu/