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Home / Science / Chemistry / Organic / Software
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Web Sites
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- Afferent - Tools for tracking the information associated with combinatorial libraries and parallel medicinal chemistry syntheses.
www.mdli.com/products/afferent.html
- 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.
www.aocr.ch/index.html
- Building the Shortest Synthesis Route - This article, published in CHEMTECH in 1998, is a nice introduction to the field of Computer-Assisted Organic Synthesis.
pubs.acs.org/hotartcl/chemtech/98/sep/buil.html
- CAChe molecular modeling software for experimental chemists - Experimental chemists use CAChe to view and predict 3D molecular structure, to predict 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.
www.cachesoftware.com
- CAMEO - 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.
zarbi.chem.yale.edu/products/cameo
- CMBI: LHASA - Detailed description about the inner workings of LHASA from the Centre for Molecular and Biomolecular Informatics.
www.cmbi.kun.nl/cheminf/olp
- 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.
www.expereact.com
- 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.
lhasa.harvard.edu
- Organic Synthesis Exploration Tool - Free software for computer-assisted organic synthesis, intended mainly for use in education. Applet-based. Source code available.
litio.pquim.unam.mx/caos
- SYNCHEM - Program for the non-interactive (i.e. without user intervention) discovery of synthetic routes. Information and examples about its inner workings.
www.cs.sunysb.edu/~synchem
- 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.
syngen2.chem.brandeis.edu/syngen.html
- TORVS Research Team - Software for reaction prediction, synthesis design, classification of organic reactions, chemical information, calculation of 3D coordinates, and calculation of physicochemical parameters.
www2.chemie.uni-erlangen.de/software/index.html
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