- Cheminformatics.org - Links to cheminformatics programs and QSAR datasets. Most programs are free, at least to academics.
- 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.
- 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.
- ID Business Solutions - Integrated framework for discovery data, from initial data capture to results analysis and reporting, to long-term data management.
- ilib diverse - Organic compound library generation program using Monte Carlo randomization and property filtering.
- Karypis Lab: AFGen - Software tools for generating fragment-based descriptors for chemical compounds with applications to similarity search, virtual screening and library design.
- LigandScout - A software tool for PDB interpretation, 3D pharmacophore creation, modeling and visualization.
- MayaChemTools - Free collection of Perl scripts to support day-to-day computational discovery needs.
- Molinspiration Cheminformatics - Web-enabled software for large-scale calculation of molecular properties and database searches. Free online molecular descriptor calculations.
- 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.
- 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.
Last update: Apr 28, 2012 18:35:07. Phy.org is a private web site, powered by the Open Directory Project.
