In the medicinal and computational chemists toolbox, the substitution of aromatic groups is a well-used tool to tweak potency and physicochemical properties of drug-like molecules during the optimization process. However, the diversity in positional and functional group substitutions that are synthetically accessible can quickly result in a SAR that is difficult to understand or keep in mind as the project progresses. Small changes in structure can result in large changes in potency (activity cliffs), and the understanding of the causes of activity cliffs is ultimately key to the project success.
In this webinar I showcase Cresset’s Activity Miner to explore the SAR landscape of a series of compounds involving substituted aromatic moieties, with focus on rapid identification of activity cliffs and how they can be used to better understand the relationship between structure and activity.
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