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

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