List of computer-assisted organic synthesis software (original) (raw)
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.
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| dbo:abstract | 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 * 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. * Manifold - Compound searching and retrosynthesis planning tool freely accessible to academic users, developed by PostEra * 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. (en) |
| dbo:wikiPageExternalLink | https://rxn.res.ibm.com/ https://iktos.ai/spaya/ https://postera.ai/manifold https://github.com/MolecularAI/aizynthfinder |
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| dbo:wikiPageRevisionID | 1105074908 (xsd:integer) |
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| dct:subject | dbc:Lists_of_software dbc:Organic_chemistry dbc:Computational_chemistry_software dbc:Molecular_modelling_software dbc:Physics_software |
| rdfs:comment | 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. (en) |
| rdfs:label | List of computer-assisted organic synthesis software (en) |
| owl:sameAs | wikidata:List of computer-assisted organic synthesis software https://global.dbpedia.org/id/4qPrx |
| prov:wasDerivedFrom | wikipedia-en:List_of_computer-assisted_organic_synthesis_software?oldid=1105074908&ns=0 |
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