Table 2: Molecular Mechanics (MM) complexation Gibbs free energy (ΔΔG_com) and its components for the training set.

^aFor the chemical structures of the training set of inhibitors see Table 1; ^bMw is the molecular mass of inhibitors; ^cΔΔHMM is the relative enthalpic contribution to the Gibbs free energy change related to Enzyme:Inhibitor (E:I) complex formation derived by Molecular Mechanics (MM): $\Delta \Delta {\text{H}}_{\text{MM}}\cong \left[{\text{E}}_{\text{MM }}\left\{{\text{E:I}}_{\text{X}}\right\}-{\text{E}}_{\text{MM}}\left\{{\text{I}}_{\text{X}}\right\}\right]-\left[\text{E}{}_{\text{MM}}\left\{{\text{E:I}}_{\text{ref}}\right\}-{\text{E}}_{\text{MM}}\left\{{\text{I}}_{\text{ref}}\right\}\right]$, I_ref is the reference inhibitor AVSH1; ^dΔΔG_solv is the relative solvation Gibbs free energy contribution to the Gibbs free energy change of E:I complex formation: ΔΔG_solv = [G_sol{E:I_x}- G_sol{I_x}] - [G_sol{E:I_ref} - G_sol{I_ref}]; ^eΔΔTS_vib is the relative entropic contribution of inhibitor I_x to the Gibbs free energy related to E:I complex formation; ΔΔTS_vib = [ΔΔTS_vib{I_x}_E- ΔΔTS_vib {I_x}] - [ΔΔTS_vib {I_ref}_E- ΔΔTS_vib{I_ref}]; ^f ${\text{ΔΔG}}_{\text{com}}\cong {\text{ΔΔH}}_{\text{MM}}{\text{+ΔΔG}}_{\text{solv}}-\Delta \Delta {\text{TS}}_{\text{vib}}$ is the relative Gibbs free energy change related to E:I_x complex formation; ^g ${\text{IC}}_{\text{50}}^{\text{exp}}$ is the experimental half-maximal inhibitory concentration of FP2 inhibition obtained from reference [13].