Cheminformatics Software Chemistry

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.

• Cheminformatics.org - Links to cheminformatics programs and QSAR datasets. Most cheminformatics programs are software free, at least to academics.
• Virtual Computational Chemistry Laboratory - Free on-line calculation of lipophilicity, logP, aqueous solubility, chemistry logS, molecular indices using Java applets. Analysis methods chemistry include neural networks, partial least squares and unsupervised chemistry forward selection.
• ID Business Solutions - Integrated framework for discovery data, from initial data cheminformatics capture to results analysis and reporting, to long-term cheminformatics data management.
• LigandScout - A software tool for PDB interpretation, 3D pharmacophore creation, modeling chemistry and visualization.
• 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 chemistry compounds with cheminformatics applications to similarity search, virtual screening chemistry and library design.
• 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.
• Molinspiration Cheminformatics - Web-enabled software for large-scale calculation of molecular properties and database searches. Free online molecular descriptor calculations.
• MayaChemTools - Free collection of Perl scripts to support day-to-day chemistry computational discovery needs.
• 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.
• Advanced Pharma Algorithms - PC Software for QSAR and lead optimization. QSAR chemistry Builder, ADME/Tox software Screens, QSAR Statistics, and Algorithm Builder.
• 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.
• Discovery Bus - The Discovery Bus Auto-QSAR system produces continuously updated chemistry modelling and property prediction. Offers a free QSAR chemistry trial.

   MySQL - Cache Direct