Chembench: a cheminformatics workbench
- PMID: 20889496
- PMCID: PMC2982152
- DOI: 10.1093/bioinformatics/btq556
Chembench: a cheminformatics workbench
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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