Table 2.

The binding energy of CAIR and AIR along with the areas under ROC curves (AU-ROCs) against the 65 compounds subset computed using different solute dielectric constants and simulation lengths in the MM/PBSA calculations.

	ΔGexp1 (kcal/ mol)	εin = 1				εin = 2						εin = 4
		ΔGcal (kcal/mol)			AUROC2	ΔGcal (kcal/mol)			AUROC	p-value3		ΔGcal (kcal/mol)			AUROC
										εin=1	εin=4
		2ns	4ns	8ns	8ns	2ns	4ns	8ns		8ns		2ns	4ns	8ns	8ns
CAIR	−6.2	−15.3 ± 5.2	−16.1 ± 5.1	−17.3 ± 4.3	0.72 <0.01*	−32.5 ± 8.2	−32.8 ± 7.6	−33.0 ± 6.2	0.78 <0.01*	0.01*	<0.01*	−24.1 ± 6.7	−24.3 ± 7.2	−25.7 ± 5.3	0.64 0.04*
AIR	−4.9	−16.0 ± 6.2	−15.8 ± 5.1	−16.2 ± 3.9		−24.1 ± 7.3	−24.0 ± 7.1	−25.3 ± 5.9				−21.3 ± 6.1	−21.1 ± 5.6	−22.6 ± 5.3

¹Calculated from reported K_m value for CAIR and K_i value for AIR, reverse reaction assumes rapid equilibrium kinetics (K_m = K_s)

²The areas under ROC curves (AU-ROCs) for the different solute dielectric constants were shown for the direct comparison of the overall sensitivity and specificity against the 65 compounds subset that has undergone CAIR competition studies; a one-side p-value is shown for comparison with random and those below 0.05 are marked with an asterisk to emphasize significance at the 95% level.

³A two-sided p-value is shown for comparison of ε_in = 2 with ε_in = 1 and ε_in = 4, and those below 0.05 are marked with an asterisk to emphasize significance at the 95% level.