Figure 6.

Correlation between the ΔG_neq^Jar (upper panel) and ΔG_LIE (lower panel) with the experimental binding free energy for combined data sets. Straight lines refer to the linear fit for all six data sets (violet, correlation R), the combined set of thrombin, factor Xa, β-lactamase, and MCL-1 (orange, correlation R₁), and the combined set of HIV-1 and CDK-2 (maroon, correlation R₂). For JE, we obtained R = 0.45, R₁ = 0.88, and R₂ = 0.84, whereas for LIE, we obtained R = 0.37, R₁ = 0.43, and R₂ = 0.52.