List of computer-assisted organic synthesis software
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
- WODCA – no trial version; proprietary software[1]
- Organic Synthesis Exploration Tool (OSET) – open-source software, abandoned[2]
- CHIRON – no trial version; proprietary software[3]
- SynGen – demo version; proprietary software; a unique program for automatic organic synthesis generation; focusses 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[4]
- 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 – 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.[5]
- Chematica (Now known as Synthia)
See also
- Comparison of software for molecular mechanics modeling
- Molecular design software
- Molecule editor
- Molecular modeling on GPU
- List of software for nanostructures modeling
- Semi-empirical quantum chemistry methods
- Computational chemical methods in solid state physics, with periodic boundary conditions
- Valence bond programs
References
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