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

Chembench: a cheminformatics workbench.

Author information

1
Division of Medicinal Chemistry and Natural Products, Eshelman School of Pharmacy, University of North Carolina at Chapel Hill, Chapel Hill, NC 27599, USA.

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

PMID:
20889496
PMCID:
PMC2982152
DOI:
10.1093/bioinformatics/btq556
[Indexed for MEDLINE]
Free PMC Article

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