title: Chembench: a cheminformatics workbench.
abstract: 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
authors.affiliation: Division of Medicinal Chemistry and Natural Products, Eshelman School of Pharmacy, University of North Carolina at Chapel Hill, Chapel Hill, NC 27599, USA.
authors.forename: Theo
authors.initials: T
authors.lastname: Walker
authors.forename: Christopher M
authors.initials: CM
authors.lastname: Grulke
authors.forename: Diane
authors.initials: D
authors.lastname: Pozefsky
authors.forename: Alexander
authors.initials: A
authors.lastname: Tropsha
mesh_terms: D019295:Computational Biology; D055808:Drug Discovery; D021281:Quantitative Structure-Activity Relationship; D054852:Small Molecule Libraries; D012984:Software; D013329:Structure-Activity Relationship
chemical_list: D054852:Small Molecule Libraries