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| Web Sites |
Afferent
Tools for tracking the information associated with combinatorial libraries and parallel medicinal chemistry syntheses.
http://www.mdli.com/products/afferent.html
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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.
http://www.aocr.ch/index.html
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Building the Shortest Synthesis Route
This article, published in CHEMTECH in 1998, is a nice introduction to the field of Computer-Assisted Organic Synthesis.
http://pubs.acs.org/hotartcl/chemtech/98/sep/buil.html
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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.
http://www.cachesoftware.com/
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ChemNomParse Project
An open source project to create an IUPAC nomenclature parser.
http://chemnomparse.sourceforge.net/
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CMBI: LHASA
Detailed description about the inner workings of LHASA from the Centre for Molecular and Biomolecular Informatics.
http://www.cmbi.ru.nl/cheminf/olp/
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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.
http://www.expereact.com
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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.
http://lhasa.harvard.edu/
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Organic Synthesis Exploration Tool
Free software for computer-assisted organic synthesis, intended mainly for use in education. Applet-based. Source code available.
http://ivan.tubert.org/caos/
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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.
http://syngen2.chem.brandeis.edu/syngen.html
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Systematichem
Computational organic chemistry software for retrosynthesis and synthesis development.
http://www.syschem.com
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TORVS Research Team
Software for reaction prediction, synthesis design, classification of organic reactions, chemical information, calculation of 3D coordinates, and calculation of physicochemical parameters.
http://www2.chemie.uni-erlangen.de/software/index.html
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