Extraction of Structure-Activity Relationship Information from High-Throughput Screening Data

Author(s): M. Wawer, J. Bajorath.

Journal Name: Current Medicinal Chemistry

Volume 16 , Issue 31 , 2009


The wealth of biological screening data that is generated poses substantial problems to medicinal chemistry. A key question becomes how to best prioritize and select hits for further evaluation from the many weakly active compounds that are typically identified in HTS campaigns. Such decisions can be substantially supported if it is possible to evaluate preliminary structure-activity relationship (SAR) information that might be contained in screening data. If SAR information can be extracted from screening data, one can attempt to estimate the chemical optimization potential of hits. We will discuss different types of approaches that have been developed to facilitate HTS data analysis, with special emphasis on recent methods to explore SAR information contained in screening sets.

Keywords: High-throughput screening, structure-activity relationships, active compounds, hit selection, hit-to-lead optimization, chemoinformatics, molecular networks, SAR analysis functions, SAR pathways

Rights & PermissionsPrintExport Cite as

Article Details

Year: 2009
Page: [4049 - 4057]
Pages: 9
DOI: 10.2174/092986709789378189
Price: $58

Article Metrics

PDF: 6