Afferent: Tools for tracking the information associated with combinatorial libraries and parallel medicinal chemistry syntheses.
Automatic Organic Chemical Reactions: A program based on a mathematical representation of organic synthesis that generates all products of a synthesis on an input of organic compounds.
Building the Shortest Synthesis Route: This article, published in CHEMTECH in 1998, is a nice introduction to the field of Computer-Assisted Organic Synthesis.
CAChe Group: Provides software to view and predict 3D molecular structure and properties and to analyze the relationship between structure and properties or structure and reactivity. CAChe is a tool for medicinal, polymer, process and synthetic chemists.
ChemNomParse Project: An open source project to create an IUPAC nomenclature parser.
CMBI: LHASA: Detailed description about the inner workings of LHASA from the Centre for Molecular and Biomolecular Informatics.
Expereact : Electronic Laboratory Notebook: Laboratory management program that includes functions for stock keeping, a laboratory notebook, and search tools for products or reactions records. User guide, screen shots, and demo available.
LHASA Group at Harvard University: LHASA (Logic and Heuristics Applied to Synthetic Analysis) is among the first programs for retrosynthetic analysis. Also on this page, the DEREK system for toxicology prediction. Available for Silicon Graphics/Irix, and Linux.
Organic Synthesis Exploration Tool: Free software for computer-assisted organic synthesis, intended mainly for use in education. Applet-based. Source code available.
SynGen: A program for automatic synthesis generation which focuses on the shortest, most economical routes. Uses a generalized model of organic reactions and functionality to simplify the problem space. Macintosh beta version available for download.
Systematichem: Computational organic chemistry software for retrosynthesis and synthesis development.
TORVS Research Team: Software for reaction prediction, synthesis design, classification of organic reactions, chemical information, calculation of 3D coordinates, and calculation of physicochemical parameters.