Directory of Cheminformatics Resources

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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]

Subcategories

• Programming Toolkits

Resources in This Category

• Cheminformatics.org

  http://www.cheminformatics.org/
  Links to cheminformatics programs and QSAR datasets. Most programs are free, at least to academics.

• GLARE

  http://glare.sourceforge.net/
  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.

• IDBS

  http://www.idbs.com/
  Integrated framework for discovery data, from initial data capture to results analysis and reporting, to long-term data management.

• ilib diverse

  http://www.inteligand.com/ilibdiverse/index.shtml
  Organic compound library generation program using Monte Carlo randomization and property filtering.

• Karypis Lab: AFGen

  http://glaros.dtc.umn.edu/gkhome/afgen/overview
  Software tools for generating fragment-based descriptors for chemical compounds with applications to similarity search, virtual screening and library design.

• LigandScout

  http://www.inteligand.com/ligandscout/
  A software tool for PDB interpretation, 3D pharmacophore creation, modeling and visualization.

• MayaChemTools

  http://www.mayachemtools.org/
  Free collection of Perl scripts to support day-to-day computational discovery needs.

• Molinspiration Cheminformatics

  http://www.molinspiration.com/
  Web-enabled software for large-scale calculation of molecular properties and database searches. Free online molecular descriptor calculations.

• Osiris Property Explorer

  http://www.organic-chemistry.org/prog/peo/
  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

  http://www.vcclab.org/
  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.

 

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