The above MFCC-MBE(2) approximation to the protein-ligand interaction energy corresponds to a three-body expansion of the total energies of the protein and of the proteinligand complex. In the Supporting Information, this is further illustrated by showing that the individual terms each have the form of a three-body interaction energy. We note that Antony and Grimme also give an expression for a three-body approximation to the protein-ligand interaction energy in a MFCC framework [cf. Eq. (3) in Ref. 28]. However, their expression only includes the fragment-fragment terms and misses the cap-fragment and cap-cap contributions. This will lead to a double-counting of intramolecular interaction , which explains why their three-body correction significantly overcorrects the MFCC fragmentation error for small fragment sizes (cf. Fig. in Ref. ).