Figure 4.

Six example transforms from the ChEMBL datasets where a detected significant fraction exchange leads to increased GN activity. The dotted line indicates where the moiety alteration takes place, while the main molecular core remains identical. The first five examples turn a GN-inactive molecule into a GN-active compound according to our definition, while in the last example, a moderately GN-active molecule is modified into a highly GN-active one. (Note that in some of the cases the transforms contain more than only a change in the functional groups or moieties by which we identified them, but our identified substructures are the common denominator, emerging from large and diverse datasets.)