Table 3. LIE Parameters for and Performance of a Model That Linearly Relates Average Ligand–Solvent van der Waals (via α) and Electrostatic Interaction Energies (via β) As Obtained from Independent Simulations of the 28 Unbound Ligands in Water Solvent, Fitted Based on ΔG_solv Values Computed from Alchemical Perturbation^a.

	value
α	–0.04
β	0.52
RMSE (kJ mol–1)	3.40
r2	0.92
Pearson’s r	0.96
Spearman’s ρ	0.97

^aDeviations and correlation between the LIE and alchemical calculations are expressed in terms of the root-mean-square error (RMSE), and the r², Pearson’s r, and Spearman’s ρ, respectively.