Chembench: a cheminformatics workbench.
BACKGROUND
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.


BACKGROUND
Freely accessible at: http://chembench.mml.unc.edu


BACKGROUND
alex_tropsha@unc.edu
Walker
Theo
T
Division of Medicinal Chemistry and Natural Products, Eshelman School of Pharmacy, University of North Carolina at Chapel Hill, Chapel Hill, NC 27599, USA.
Grulke
Christopher M
CM
Pozefsky
Diane
D
Tropsha
Alexander
A
D019295:Computational Biology; D055808:Drug Discovery; D021281:Quantitative Structure-Activity Relationship; D054852:Small Molecule Libraries; D012984:Software; D013329:Structure-Activity Relationship
D054852:Small Molecule Libraries