Table 2.

Comparison of computed and experimental free energy.

Method	RMSE	MAE	s	r	R2	τ	ρ
DDM*	4.32	3.82	1.92	0.70a	0.49	0.52b	0.75c
DDM**	4.45	3.89	1.77	0.67d	0.45	0.48e	0.73f
US**	5.94	4.99	0.82	0.41g	0.17	0.15h	0.24i

^*Results including all guest molecules (G0-G13).

^**Results of guest molecules G0-G11.

RMSE and MAE are the root mean square error and mean absolute error between computed and experimental values, respectively.

s denotes the slope of the linear regression line.

r, τ, ρ is Pearson, Kendall, and Spearman correlation coefficient, respectively.

R² is correlation coefficient of determination.

^ap-value of 0.0042 with a confidential interval of [0.27, 0.90] (two-tailed test; n=14, α=0.05 with Fisher z-transformation)

^bp-value of 0.010 with a confidential interval of [0.12, 0.91] (two-tailed test; n=14, α=0.05)

^cp-value of 0.0020 (two-tailed test; n=14, α=0.05)

^dp-value of 0.015 with a confidential interval of [0.15, 0.90] (two-tailed test; n=12, α=0.05 with Fisher z-transformation)

^ep-value of 0.028 with a confidential interval of [0.05, 0.92] (two-tailed test; n=12, α=0.05)

^fp-value of 0.0074 (two-tailed test; n=12, α=0.05)

^gp-value of 0.19 with a confidential interval of [−0.21, 0.80] (two-tailed test; n=12, α=0.05 with Fisher z-transformation)

^hp-value of 0.49 with a confidential interval of [−0.28, 0.58] (two-tailed test; n=12, α=0.05)

ⁱp-value of 0.46 (two-tailed test; n=12, α=0.05)

Note that the computed first binding free energy value of G11 (−7.70 ± 0.21 kcal/mol) was used for the analysis.

In case of G12, the computed value was compared with the first binding free energy of experiment (−9.86 ± 0.03 kcal/mol).

For G13, the average of the first and second binding free energy (−4.45 ± 0.19 kcal/mol) was compared to the experimental value (7.11 ± 0.03 kcal/mol).