The question how structural features of active molecules are associated with biological responses is central to any small-molecule drug discovery project. Understanding this relationship provides the basis for making rational decisions towards the prioritization and optimization of molecules. In recent years, novel techniques for visualizing and analyzing structure-activity relationships (SARs) have been developed in academia and industry.This talk will illustrate how such innovative approaches are put into practice at Roche. Aiming at creating an interactive SAR analysis toolkit, existing innovative visualization techniques have been selected, enhanced with user interaction capabilities, and integrated into Roche's assay data query and analysis platform. With capabilities for obtaining a quick overview of a compound data set as well as for scrutinizing selected series in more detail, the tool provides complementary views on a SAR landscape and helps to address questions that are relevant in different stages of medicinal chemistry research projects.

Interactive tools for navigating structure and property space

244th National Meeting (2012)

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