Figure 5.

Correlation coefficient and PI values for the experimental binding affinities and the calculated affinities before and after ONIOM geometry optimization for class A ligands. The correlation coefficient R values (a) and the PI values (b) on the MM- or MFMO-based energies are shown for structures of the tankyrase 2–ligand complexes before and after ONIOM geometry optimization. R (or PI) values between the binding energies (ΔE_bind^gas) and the experimental binding affinities are shown in light gray boxes. In addition, R (or PI) of the sum of the binding energies (ΔE_bind) and the solvation energy on protein–ligand association (G_bind^solv) are shown by light and dark gray boxes. The entropic term is not included (i.e., the weighting factor α = 0).