Journal Article

Chembench: a cheminformatics workbench

Theo Walker, Christopher M. Grulke, Diane Pozefsky and Alexander Tropsha

in Bioinformatics

Volume 26, issue 23, pages 3000-3001
Published in print December 2010 | ISSN: 1367-4803
Published online September 2010 | e-ISSN: 1460-2059 | DOI: https://dx.doi.org/10.1093/bioinformatics/btq556
Chembench: a cheminformatics workbench

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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

Journal Article.  1377 words. 

Subjects: Bioinformatics and Computational Biology

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