Calculated (ΔGbindCalc) and observed (ΔGbindObs) free energies of binding (kJ mol-1), and residuals (ΔGbindObs–ΔGbindCalc) for the test-set compounds.

Results from the reliability analyses are given as well, where a score 1 in columns (A)-(D) refers to the identification of outliers according to the following analyses: (A) Chemical similarity analysis; (B) Average interaction energy distribution analysis; (C) Ligand-residue electrostatic interaction analysis; (D) Ligand-residue van der Waals interaction analysis. In the last column (Total), the total sum of the number of analyses is reported in which a compound is identified as an outlier.