Tools for tracking the information associated with combinatorial libraries and parallel medicinal chemistry syntheses.

A program based on a mathematical representation of organic synthesis that generates all products of a synthesis on an input of organic compounds.

This article, published in CHEMTECH in 1998, is a nice introduction to the field of Computer-Assisted Organic Synthesis.

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.

Program for the prediction of the mechanism and products of an organic reaction given the starting materials and conditions. Available for Mac, UNIX (SGI/IRIX, IBM/AIX), VAX/VMS, and an applet demo version. Also on this site, software for molecular mechanics, Monte Carlo simulations, structure drawing and visualization.

An open source project to create an IUPAC nomenclature parser.

Detailed description about the inner workings of LHASA from the Centre for Molecular and Biomolecular Informatics.

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 (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.

Free software for computer-assisted organic synthesis, intended mainly for use in education. Applet-based. Source code available.

Program for the non-interactive (i.e. without user intervention) discovery of synthetic routes. Information and examples about its inner workings.

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.

Computational organic chemistry software for retrosynthesis and synthesis development.

Software for reaction prediction, synthesis design, classification of organic reactions, chemical information, calculation of 3D coordinates, and calculation of physicochemical parameters.