. 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 5.

Bootstrap statistical comparison between predicted and empirical hydration free energies for neutral molecules (Mobley, Abagyan, Rizzo and Palmer datasets). As described in Methods, values are the mean of all resampled data. RMSE: root-mean-squared-error. MUE: mean unsigned error. Standard error in the last digit is given in parentheses.

ΔG
	Slope	y-intercept	R²	RMSE	MUE
PSE-3	1.20(8)	20.1(4)	0.306(1)	20.275(8)	19.538(8)
UC-PSE-3	0.96(2)	−0.22(5)	0.8407(4)	1.260(2)	0.916(1)
NgB-PSE-3	1.12(2)	0.20(6)	0.8525(4)	1.435(3)	1.031(1)
PC+/3D-RISM-PSE-3	0.96(2)	−0.76(5)	0.8321(5)	1.431(2)	1.054(1)
MD	0.92(2)	−0.66(5)	0.8586(4)	1.186(1)	0.918(1)