Computational and Empirical Strategies to Triage Nuisance Compounds in HTS

Time: To be announced
To be announced
 Sarah Martin
 Scott Maidment


In an ideal world, only structurally robust compounds would be included in a compound library, but uncertainty remains which structures are stable indefinitely under a given set of storage or assay conditions. Accepting this weakness in our ability to fully predict the bad actors, regular complete library QC is the logical step. However, with large screening collections this has significant time and cost implications making it impossible to achieve in a practical sense. Factor in ‘nuisance compounds’ that are reactive and have undesirable interactions with assays or biological systems – and there are a number of false-starts that could be identified within Hit identification campaigns.
Here we will discuss CRL’s strategy to triage out nuisance compounds, utilising computational and empirical methods to reduce the impact on High-Throughput Screening campaigns. Through ongoing analysis of HTS data we are building our understanding of whether the choice of assay format or technology, or indeed the protein target class, can influence the likelihood of nuisance compounds being identified, and where this does occur ensure that the appropriate downstream assays are in place to eliminate them from further development.

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