List of computer-assisted organic synthesis software

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Computer-assisted organic synthesis (CAOS) programs are used in organic chemistry and computational chemistry to facilitate the task of reactions design and prediction. The CAOS problem boils down to identifying a sequence of chemical reactions capable of producing a desired target molecule. CAOS algorithms typically utilize a database of known chemical reactions and a second database of known starting materials (i.e., typically commercially available molecules). Desirable synthetic plans are inexpensive, have a high yield, and avoid the use of hazardous reactions and intermediates. Typically cast as a planning problem, significant progress has been made in CAOS. The CAOS problem reduces to identifying a series of chemical reactions capable of producing the target molecule from starting materials.

The following table illustrates the capabilities of the most versatile software packages that show an entry in two or more columns of the table.

  • WODCA No trial version. Closed Source.
  • OSET Organic Synthesis Exploration Tool. Open Source.
  • CHIRON No trial version. Closed Source.
  • [ SynGen] Demo version. Closed Source. SynGen is a unique program for automatic organic synthesis generation. It focusses on the generation of the shortest, most economic synthetic routes for a given target organic compound, and is thus a useful tool for synthesis planning.
  • [ LHASA] Demo available but not linked (?). Closed Source.
  • SYLVIA Demo version. Closed Source. SYLVIA rapidly evaluates the ease of synthesis of organic compounds. SYLVIA 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.
  • [ ARChem] ARChem - Route Designer is an expert system aimed at helping chemists design viable synthetic routes for their target molecules. The knowledge of the expert system is automatically derived from reaction databases. The system also relies on databases of readily available starting materials for not breaking up the parts that have already been made.
  • ICSynth is a computer aided synthesis design tool that enables chemists to generate synthetic pathways for a target molecule, generating automatically a multistep interactive synthesis tree. At the heart of ICSYNTH is an algorithmic chemical knowledge base of transform libraries that are automatically generated from reaction databases.
  • Chematica

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