Table 6. Coefficient of Determination (r²) for Each of the Studied Computational Free Energy Methodologies Compared to the Two Experimental Data Sets and Their Average.

method	Expt1	Expt2	ExptAvg
ΔGMMPBSA	0.71	0.39	0.64
ΔGMMGBSA	0.48	0.26	0.44
ΔGtheor–PB	0.58	0.74	0.77
ΔGtheor–GB	0.61	0.76	0.83
ΔGPB–Assoc	0.74	0.41	0.67
ΔGGB–Assoc	0.52	0.28	0.48
ΔGPBAssocNM	0.66	0.86	0.92
ΔGGBAssocNM	0.59	0.77	0.84