Reaching for the bright StARs (Structure-Activity Relationships) in Chemical Space

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StAR/SmARt is at the interface of chemical space, and activity landscape modeling. • Data visualization and its interpretation depends on molecular representation. • Methods for SAR are accessible in stand-alone software and web-based applications. • Approaches for SAR visualization can be used to analyze virtual screening results.

 Visualization of activity data in chemical space is common in drug discovery. Navigating the space in a systematic manner is not trivial, given its size and huge coverage. To this end, methods for data visualization have been developed charting biological activity into chemical space. Herein, we review the progress in different visualization approaches to explore the chemical space aiming at reaching insightful structure–activity relationships (SARs) in the chemical space. We discuss recent methods including consensus diversity plots, ChemMaps, and constellation plots. Several of the methods we review can be extended to analyze other properties of interest in medicinal chemistry, such as structure–toxicity relationships, and can be adapted to postprocess results of virtual screening (VS) of large compound libraries.

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