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The matched molecular pair (MMP) concept has become popular to assess molecular property changes resulting from small chemical modifications and study structure‐activity relationships (SARs). In this study, we further extend MMP analysis by introducing an MMP‐based hierarchical analysis scheme. Specifically, we report a large‐scale analysis of MMPs derived from bioactive compounds following a defined...
Core structures of current drugs have been assembled and their structural relationships and activity profiles have been explored. Drug scaffolds were frequently involved in different types of structural relationships. In addition, a variety of activity profile relationships between structurally related drug scaffolds were detected, ranging from closely overlapping to distinct profiles. Furthermore,...
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