General Information
| Description | A cheminformatics workbench |
| Homepage | http://chembench.mml.unc.edu |
Publications
Chembench: a cheminformatics workbench
Motivation:
Advances in the field of cheminformatics have been hindered by a lack of freely available tools. We have created Chembench, a publicly available cheminformatics portal for analyzing experimental chemical structure–activity data. Chembench provides a broad range of tools for data visualization and embeds a rigorous workflow for creating and validating predictive Quantitative Structure–Activity Relationship models and using them for virtual screening of chemical libraries to prioritize the compound selection for drug discovery and/or chemical safety assessment.
Availability:
Freely accessible at: http://chembench.mml.unc.edu
Contact:
alex_tropsha@unc.edu
Related Tools
COPICAT
Published January 2012
A software system for predicting interactions between proteins and chemical compounds
HTS navigator
Published December 2013
Freely accessible cheminformatics software for analyzing high-throughput screening data
The chemical component dictionary
Published December 2014
Complete descriptions of constituent molecules in experimentally determined 3D macromolecules in the Protein Data Bank
ChemTreeMap
Published August 2016
An interactive map of biochemical similarity in molecular datasets
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