Fig. 4. Association between the average of the pulling work W and the binding free energy ΔG_EXP of the respective experiments. Computed values were obtained via the FPL simulations. Experimental metrics were roughly estimated via the reported IC₅₀ (ref. 11–14) with a hypothesis that the IC₅₀ value is equal to the inhibition constant k_i in the recent publications.^11–14 The linear regression between pulling work and the experiment is W = −17.993 × ΔG_EXP−98.852.