MM interaction energy Eint of ART and VSP moieties of AVSH inhibitors.

Table 10: MM interaction energy E_int of ART and VSP moieties of AVSH inhibitors.

Training seta	∆E_{int_VSP}^b	∆E_{int_VSP}^b	$I C_{50}^{e x p}$ ^d
Training seta	(kcal/mol)		(µM)
AVSH1	0	0	16.5
AVSH2	1.35	-0.33	22.4
AVSH3	-0.85	-0.11	9.22
AVSH4	-2.35	-0.16	4.95
AVSH5	-0.11	0.23	21.6
AVSH6	-8.25	0.45	0.35

^aFor the chemical structures of the training set of inhibitors see Table 1; ^b∆E_{int_}VSP = IE_VSP_{Ix} - IE_VSP_{Iref} is the relative change of interaction energy of VSP fragment, I_ref is the reference inhibitor AVSH1; ^c∆E_{int_}VSP = IE_VSP_{Ix} - IE_VSP_{Iref} is the relative change of interaction energy of VSP fragment; ^d ${IC}_{50}^{\exp}$ is the experimental half-maximal inhibitory concentration of FP2 inhibition obtained from reference [13].