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- 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)
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- 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)
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- List of computer-assisted organic synthesis software (en)
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