. 2018 Apr 24;3(4):4475–4485. doi: 10.1021/acsomega.8b00175

Table 1. Correlation Coefficient and PI Values for the Experimental Binding Affinities and the Calculated Binding Energies Before and After ONIOM Geometry Optimizations^a.

	MM	MFMO
before ONIOM	0.553 (0.553)	0.557 (0.508)
after ONIOM	0.467 (0.512)	0.713 (0.783)

The values in parentheses denote the PI values, whereas the others denote the correlation coefficient R values. For structures of the tankyrase 2–ligand complexes before and after ONIOM geometry optimizations, these values on the MM- or MFMO-based binding energies are shown.

Table 1. Correlation Coefficient and PI Values for the Experimental Binding Affinities and the Calculated Binding Energies Before and After ONIOM Geometry Optimizationsa.

Table 1. Correlation Coefficient and PI Values for the Experimental Binding Affinities and the Calculated Binding Energies Before and After ONIOM Geometry Optimizations^a.