Table 3: Quantum Mechanics (QM) complexation Gibbs free energy (∆∆GQMcom) and its components for the training set.

^aFor the chemical structures of the training set of inhibitors see Table 1; ^b∆∆H_QM is the relative enthalpic contribution to the Gibbs free energy change related to Enzyme-Inhibitor (E:I) complex formation derived by Quantum Mechanics (QM): $\Delta \Delta {\text{H}}_{\text{QM}}\cong \left[{\text{E}}_{\text{QM }}\left\{{\text{E:I}}_{\text{X}}\right\}-{\text{E}}_{\text{QM}}\left\{{\text{I}}_{\text{X}}\right\}\right]-\left[\text{E}{}_{\text{QM}}\left\{{\text{E:I}}_{\text{ref}}\right\}-{\text{E}}_{\text{QM}}\left\{{\text{I}}_{\text{ref}}\right\}\right],$ I_ref is the reference inhibitor AVSH1; ^c∆∆G_{QM_solv} is the relative solvation Gibbs free energy contribution to the Gibbs free energy change of E:I complex formation obtained by Polarizable Continuum Model (PCM) approach: ∆∆G_{QM_solv} = ∆∆G_cav^c+ ∆∆G_el^d + ∆∆G_disp^e + ∆∆G_rep^f = [G_{QM_solv}{E:Ix} - G_{QM_solv}{Ix}] - [G_{QM_solv}{E:I_ref} - G_{QM_solv}{I_ref}]; ^g $\Delta \Delta {\text{G}}_{\text{QMcom}}\cong \Delta \Delta {\text{H}}_{\text{QM}}+\Delta \Delta {\text{G}}_{\text{QM\_solv}}$ is the relative Gibbs free energy change related to E:I_x complex formation; ^h ${\text{IC}}_{\text{50}}^{\text{exp}}$ is the experimental half-maximal inhibitory concentration of FP2 inhibition obtained from reference [13].