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. 2010 Dec 1;26(23):3000-1.
doi: 10.1093/bioinformatics/btq556. Epub 2010 Sep 30.

Chembench: a cheminformatics workbench

Theo Walker  1 , Christopher M Grulke, Diane Pozefsky, Alexander Tropsha
Affiliations

Chembench: a cheminformatics workbench

Theo Walker et al. Bioinformatics. .

Abstract

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

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References

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