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

Training seta Mwb ΔΔHMMc ΔΔGsolvd ΔΔTSvibe ΔΔGcompf $I{C}_{50}^{exp}$ g
(g/mol) (kcal/mol) (µM)
AVSH1 746 0 0 0 0 16.5
AVSH2 836 -0.32 1.01 -2.18 2.87 22.4
AVSH3 850 -5.03 6.04 -0.15 1.16 9.22
AVSH4 816 -1.02 0.68 2.61 -2.95 4.95
AVSH5 788 -1.29 4.58 0.92 2.37 21.6
AVSH6 754 -10.22 1.46 3.42 -12.18 0.35

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): , Iref is the reference inhibitor AVSH1; dΔΔGsolv is the relative solvation Gibbs free energy contribution to the Gibbs free energy change of E:I complex formation: ΔΔGsolv = [Gsol{E:Ix}- Gsol{Ix}] - [Gsol{E:Iref} - Gsol{Iref}]; eΔΔTSvib is the relative entropic contribution of inhibitor Ix to the Gibbs free energy related to E:I complex formation; ΔΔTSvib = [ΔΔTSvib{Ix}E- ΔΔTSvib {Ix}] - [ΔΔTSvib {Iref}E- ΔΔTSvib{Iref}]; 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:Ix complex formation; g ${\text{IC}}_{\text{50}}^{\text{exp}}$ is the experimental half-maximal inhibitory concentration of FP2 inhibition obtained from reference [13].