Chembench: a cheminformatics workbench.
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- Record sourced from PubMed, PMID 20889496.
- Also identified by DOI 10.1093/bioinformatics/btq556 and PMC identifier 2982152.
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Abstract
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. Freely accessible at: http://chembench.mml.unc.edu alex_tropsha@unc.edu
Medical subject headings
- Drug Discovery
- Software