. 2013 Sep 26;53(10):2571–2586. doi: 10.1021/ci4003409

Table 3. R² Coefficients of Determination for the Best MCSS Probe Scores with the Observed Displacement Fraction (D) and the IFST-Based Properties of Hydration Sites.

	MCSS	MCSS-HE	MCSS-HFE	GBSA
D	0.20	0.10	0.11	0.03
ΔG	0.29	0.12	0.13	0.04
ΔG_bind	0.39	0.11	0.09	0.15
ΔE	0.23	0.11	0.12	0.07
ΔE_bind	0.25	0.04	0.04	0.09
ΔS	0.00	0.01	0.02	0.30
ΔS_bind	0.19	0.12	0.09	0.10
E_sw	0.20	0.12	0.14	0.10

Table 3. R2 Coefficients of Determination for the Best MCSS Probe Scores with the Observed Displacement Fraction (D) and the IFST-Based Properties of Hydration Sites.