. 2019 Sep 19;9(51):29619–29627. doi: 10.1039/c9ra05763c

Binding affinity of potential inhibitors. ΔE_dock was provided from Autodock Vina. The absolute binding free energy ΔG_FEP was obtained by the FEP method. ΔG_EXP was approximately determined when we assumed that IC₅₀ was equal to the inhibition constant (k_i). The unit is of kcal mol⁻¹.

System	ΔE_dock	ΔG^cou_FEP	ΔG^vdW_FEP	ΔG_FEP	ΔG_EXP
1_1	−5.1	−0.08	−9.64	−9.72 ± 0.41	−8.94
1_2	−5.7	−5.78	−6.91	−12.68 ± 0.45	−9.57
1_3	−5.7	1.92	−9.20	−7.28 ± 0.47	−8.92
1_4	−5.5	2.71	−6.72	−4.01 ± 0.40	−8.75
3_1	−4.9	0.22	−3.88	−3.66 ± 0.41	−8.50
3_3	−5.6	−2.76	−3.73	−6.49 ± 0.46	−8.68

Binding affinity of potential inhibitors. ΔEdock was provided from Autodock Vina. The absolute binding free energy ΔGFEP was obtained by the FEP method. ΔGEXP was approximately determined when we assumed that IC50 was equal to the inhibition constant (ki). The unit is of kcal mol−1.