. Author manuscript; available in PMC: 2017 Sep 1.

Published in final edited form as: J Phys Condens Matter. 2016 Jul 1;28(34):344002. doi: 10.1088/0953-8984/28/34/344002

Table 7.

Bootstrap statistical comparison between predicted and molecular dynamics hydration free energies for neutral molecules (Mobley dataset). As described in Methods, R² bootstrap is the mean of all resampled data and R² k-fold is the mean over all training sub-samples. RMSE: root-mean-squared-error. MUE: mean unsigned error.

ΔG
	Slope	y-intercept	R²	RMSE	MUE
PSE-3	0.99(8)	18.9(3)	0.232(1)	19.697(8)	18.866(8)
UC-PSE-3	0.97(1)	−0.87(3)	0.9321(3)	1.145(2)	0.883(1)
NgB-PSE-3	1.12(1)	−0.54(3)	0.9467(2)	1.224(2)	0.881(1)
PC+/3D-RISM-PSE-3	0.97(1)	−1.38(3)	0.9392(3)	1.519(2)	1.320(1)