Turning hits from an HTS campaign into potential leads is a critical part of early stage therapeutic discovery. Often, this amounts to distilling thousands of HTS hits into a small number of manageable candidate series (or singletons in some cases) for lead optimization. While the process is fairly straightforward, the tools involved can range anywhere from ad-hoc scripts to custom built solutions. We will describe methods that take a set of suitable seed compounds (e.g., the result of activity selection), extract a set of relevant scaffolds, and place the scaffolds in the context of high-quality external data sources. We couple the scaffold driven analytics with visualizations of scaffold structural properties and associated activities that allow efficient and intuitive exploration of candidate series. We will finally describe a software tool that implements these methods and highlight its utility on HTS data from the Molecular Libraries Program.

From hits to leads: Data visualization of chemical scaffolds beyond traditional SAR exploration

245th National Meeting (2013)

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