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Cheminformatics
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Open Directory - Science: Chemistry: Software: Cheminformatics
Programming Toolkits
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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.
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.
ilib diverse
- Organic compound library generation program using Monte Carlo randomization and property filtering.
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