Document Detail

Cheminformatic analysis of high-throughput compound screens.
MedLine Citation:
PMID:  24306871     Owner:  NLM     Status:  In-Data-Review    
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.
Tyler W H Backman; Thomas Girke
Publication Detail:
Type:  Journal Article    
Journal Detail:
Title:  Methods in molecular biology (Clifton, N.J.)     Volume:  1056     ISSN:  1940-6029     ISO Abbreviation:  Methods Mol. Biol.     Publication Date:  2014  
Date Detail:
Created Date:  2013-12-05     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  9214969     Medline TA:  Methods Mol Biol     Country:  United States    
Other Details:
Languages:  eng     Pagination:  145-57     Citation Subset:  IM    
Department of Bioengineering, University of California Riverside, Riverside, CA, USA.
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