Fig. 5. Transformations in MMP-cliffs with isomer extension. (a) Listed are the top 15 most frequent chemical transformations in MMP-cliffs with isomer extension. Nine transformations representing hydrogen atom replacements are highlighted using a gray background. (b) For these nine chemical transformations, the distribution of maximum pairwise potency differences between MMP-cliff compounds and structural isomers is shown in boxplots. In each case, the median value is reported.
