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Activity cliffs are formed by structurally analogous compounds with large potency variations and are highly relevant for the exploration of discontinuous structure-activity relationships and compound optimization. So far, activity cliffs have mostly been studied on a case-by-case basis or assessed by global statistical analysis. Different from previous investigations, we report a large-scale analysis of activity cliff formation with a strong focus on individual compound activity classes (target sets). Compound potency distributions were systematically analyzed and categorized, and structural relationships were dissected and visualized on a per-set basis. Our study uncovered target set-dependent interplay of potency distributions and structural relationships and revealed the presence of activity cliffs and origins of cliff formation in different structure-activity relationship environments.

Rationalizing the Formation of Activity Cliffs in Different Compound Data Sets