Many people view chemoinformatics as an extension of chemical information, which is a well-established concept covering many areas that employ chemical structures, data storage and computational methods, such as compound registration databases, on-line chemical literature, SAR (Structure-Activity Relationsip) analysis and molecule-property calculation. [Timothy Ritchie "Chemoinformatics; manipulating chemical information to facilitate decision- making in drug discovery" Drug Discovery Today 6(16): 813-814, Aug. 2001]
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- Molinspiration Cheminformatics Web-enabled software for large-scale calculation of molecular properties and database searches. Free online molecular descriptor calculations.
- IDBS Integrated framework for discovery data, from initial data capture to results analysis and reporting, to long-term data management.
- Cheminformatics.org Links to cheminformatics programs and QSAR datasets. Most programs are free, at least to academics.
- ilib diverse Organic compound library generation program using Monte Carlo randomization and property filtering.
- 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.
- MayaChemTools Free collection of Perl scripts to support day-to-day computational discovery needs.
- LigandScout A software tool for PDB interpretation, 3D pharmacophore creation, modeling and visualization.
- Karypis Lab: AFGen Software tools for generating fragment-based descriptors for chemical compounds with applications to similarity search, virtual screening and library design.
- 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.
- 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.