. Author manuscript; available in PMC: 2014 Oct 28.

Published in final edited form as: J Chem Inf Model. 2013 Oct 8;53(10):2659–2670. doi: 10.1021/ci400312v

Table 4.

Correlation Coefficients for Components of Free Energy Calculations

Component	R_p	ρ	τ
Set 1 complexes
ΔE_VDW	0.89	0.90	0.76
ΔE_NP	0.88	0.89	0.74
ΔE_ELE	0.20	0.13	0.16
ΔE_PB	−0.47	−0.46	−0.38
TΔS_NM	−0.63	−0.55	−0.43
TΔS_QHA	−0.47	−0.45	−0.30
TΔS_NM^Lig	−0.45	−0.10	−0.07
TΔS_NM^Apo	0.02	−0.12	−0.07