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
- Spaya - Retrosynthesis planning tool freely accessible provided by Iktos
- 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
- 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
References
- ^ AiZynthFinder GitHub
- ^ AiZynthFinder Paper
- ^ AiZynthFinder: datasets and their performance in the pharmaceutical domain paper
- ^ WODCA
- ^ OSET
- ^ "CHIRON". Archived from the original on 2015-04-16. Retrieved 2013-02-18.
- ^ SYLVIA
- ^ ICSYNTH
- ^ https://askcos.mit.edu/
