title: Cheminformatic analysis of high-throughput compound screens.
abstract: This article gives an overview of basic computational methods that are commonly used for analyzing small molecule screening data in the chemical genomics field. First, we introduce cheminformatic concepts for analyzing drug-like small molecule structures and their properties. Second, we introduce compound selection approaches for assembling screening libraries using compound property and diversity analyses. Finally, we discuss methods for interpreting screening hits by analyzing compound structures and induced phenotypes using similarity search and clustering approaches. These are critical steps for optimizing screening hits, and relating structure to bioactivity and phenotype.
authors.affiliation: Department of Bioengineering, University of California Riverside, Riverside, CA, USA.
authors.forename: Tyler W H
authors.initials: TW
authors.lastname: Backman
authors.forename: Thomas
authors.initials: T
authors.lastname: Girke
mesh_terms: D016000:Cluster Analysis; D004353:Drug Evaluation, Preclinical; D057166:High-Throughput Screening Assays; D048088:Informatics; D010641:Phenotype; D021281:Quantitative Structure-Activity Relationship; D054852:Small Molecule Libraries
chemical_list: D054852:Small Molecule Libraries