Web Directory

» Advanced Pharma Algorithms
   PC Software for QSAR and lead optimization. QSAR Builder, ADME/Tox Screens, QSAR Statistics, and Algorithm Builder.
   http://ap-algorithms.com/

» Cheminformatics.org
   Links to cheminformatics programs and QSAR datasets. Most programs are free, at least to academics.
   http://www.cheminformatics.org

» DMax Chemistry Assistant
   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

» Discovery Bus
   The Discovery Bus Auto-QSAR system produces continuously updated modelling and property prediction. Offers a free QSAR trial.
   http://www.discoverybus.com

» GLARE
   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

» ID Business Solutions
   Integrated framework for discovery data, from initial data capture to results analysis and reporting, to long-term data management.
   http://www.idbs.com/

» Karypis Lab: AFGen
   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

» LigandScout
   A software tool for PDB interpretation, 3D pharmacophore creation, modeling and visualization.
   http://www.inteligand.com/ligandscout/

» MayaChemTools
   Free collection of Perl scripts to support day-to-day computational discovery needs.
   http://www.mayachemtools.org

» Molinspiration Cheminformatics
   Web-enabled software for large-scale calculation of molecular properties and database searches. Free online molecular descriptor calculations.
   http://www.molinspiration.com/

» Osiris Property Explorer
   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/

» Virtual Computational Chemistry Laboratory
   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

» ilib diverse
   Organic compound library generation program using Monte Carlo randomization and property filtering.
   http://www.inteligand.com/ilibdiverse/index.shtml