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Cheminformatics (13)
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PC Software for QSAR and lead optimization. QSAR Builder, ADME/Tox Screens, QSAR Statistics, and Algorithm Builder.
http://ap-algorithms.com/
Links to cheminformatics programs and QSAR datasets. Most programs are free, at least to academics.
http://www.cheminformatics.org
Software for small molecule screening data analysis and QSAR hypothesis generation. The models can be used for compound property prediction or as guidelines for lead optimization.
http://www.pharmadm.com/DMaxChemistryAssistant.asp
The Discovery Bus Auto-QSAR system produces continuously updated modelling and property prediction. Offers a free QSAR trial.
http://www.discoverybus.com
Free software that facilitates and improves the design of chemical combinatorial libraries. It automates the process of reducing vendor chemical lists based on desired product properties.
http://glare.sourceforge.net
Integrated framework for discovery data, from initial data capture to results analysis and reporting, to long-term data management.
http://www.idbs.com/
Software tools for generating fragment-based descriptors for chemical compounds with applications to similarity search, virtual screening and library design.
http://glaros.dtc.umn.edu/gkhome/afgen/overview
A software tool for PDB interpretation, 3D pharmacophore creation, modeling and visualization.
http://www.inteligand.com/ligandscout/
Free collection of Perl scripts to support day-to-day computational discovery needs.
http://www.mayachemtools.org
Web-enabled software for large-scale calculation of molecular properties and database searches. Free online molecular descriptor calculations.
http://www.molinspiration.com/
Software to calculate various drug-relevant properties of chemical structures. Prediction results are given a value and color coded for such properties as toxicity and solubility.
http://www.organic-chemistry.org/prog/peo/
Free on-line calculation of lipophilicity, logP, aqueous solubility, logS, molecular indices using Java applets. Analysis methods include neural networks, partial least squares and unsupervised forward selection.
http://www.vcclab.org
Organic compound library generation program using Monte Carlo randomization and property filtering.
http://www.inteligand.com/ilibdiverse/index.shtml
Last Updated: 2007-01-17 16:46:25
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The content of this directory is based on the Open Directory and has been modified by AllMusicSearch.com editors
