MM interaction energy Eint and its components.

Table 8: MM interaction energy E_int and its components.

Training set^a	E_vdW^b	E_Elec^c	E_int^d	∆E_int^e	$I C_{50}^{e x p}$ ^f
Training set^a	(kcal/mol)				(µM)
AVSH1	-53.37	-0.67	-54.04	0	16.5
AVSH2	-56.44	4.14	-52.3	1.74	22.4
AVSH3	-56.71	2.66	-54.05	-0.01	9.22
AVSH4	-58.01	2.46	-55.55	-1.51	4.95
AVSH5	-52.59	-0.32	-52.91	1.13	21.6
AVSH6	-60.78	0.63	-60.15	-6.11	0.35

^aFor the chemical structures of the training set of inhibitors see Table 1; ^bFor van der Walls terms of non-bonded interatomic potential of interaction energy; ^cFor electrostatic terms of non-bonded interatomic potential of interaction energy; ^dIE quantity is the interaction energy of two sets of molecules obtained by adding the van der Waals and electrostatic energy contributions: E_int = E_vdW + E_Elec; ^eΔIE is the relative change of interaction energy of the E:I complex formation: ∆E_int = IE{I_x} - IE{I_ref}, I_ref is the reference inhibitor AVSH1. ^f ${IC}_{50}^{\exp}$ is the experimental half-maximal inhibitory concentration of FP2 inhibition obtained from reference [13].