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Cheminformatics Sites


Science Chemistry Software Cheminformatics
Science Chemistry Software Cheminformatics sites
Cheminformatics.Software.Chemistry.sciencenter.work
Science Chemistry Software Cheminformatics
Science Chemistry Software Cheminformatics sites
Cheminformatics.Software.Chemistry.science-sites.work
Cheminformatics. org
Links to cheminformatics programs and QSAR datasets. Most programs are free , at least to academics.
www.cheminformatics.org/
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.
glare.sourceforge.net/
IDBS
Integrated framework for discovery data , from initial data capture to results analysis and reporting , to long-term data management.
www.idbs.com/
ilib diverse
Organic compound library generation program using Monte Carlo randomization and property filtering.
www.inteligand.com/ilibdiverse/index.shtml
Karypis Lab: AFGen
Software tools for generating fragment-based descriptors for chemical compounds with applications to similarity search , virtual screening and library design.
glaros.dtc.umn.edu/gkhome/afgen/overview
LigandScout
A software tool for PDB interpretation , 3D pharmacophore creation , modeling and visualization.
www.inteligand.com/ligandscout/
MayaChemTools
Free collection of Perl scripts to support day-to-day computational discovery needs.
www.mayachemtools.org/
Molinspiration Cheminformatics
Web-enabled software for large-scale calculation of molecular properties and database searches. Free online molecular descriptor calculations.
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.
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.
www.vcclab.org/

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