Abstract
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
Current Medicinal Chemistry
Title: Extraction of Structure-Activity Relationship Information from High-Throughput Screening Data
Volume: 16 Issue: 31
Author(s): M. Wawer and J. Bajorath
Affiliation:
Keywords: High-throughput screening, structure-activity relationships, active compounds, hit selection, hit-to-lead optimization, chemoinformatics, molecular networks, SAR analysis functions, SAR pathways
Abstract: 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.
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Cite this article as:
Wawer M. and Bajorath J., Extraction of Structure-Activity Relationship Information from High-Throughput Screening Data, Current Medicinal Chemistry 2009; 16 (31) . https://dx.doi.org/10.2174/092986709789378189
DOI https://dx.doi.org/10.2174/092986709789378189 |
Print ISSN 0929-8673 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-533X |
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