List of computer-assisted organic synthesis software

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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.

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

  • WODCA – no trial version; proprietary software[1]
  • Organic Synthesis Exploration Tool (OSET) – open-source software[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]
  • ARChem – Route Designer is an expert system to help chemists design viable synthetic routes for their target molecules; the knowledge base is automatically derived from reaction databases; also relies on databases of readily available starting materials for not breaking up the parts that have already been made
  • 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

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