Table 4.

Estimates of the binding free energy ΔG° (kcal/mol) using the PBSA model. First, the binding PMF B(r_R) is estimated with the dominant state approximation (min {Ψ(r_R)}) or based on Eq. 23, using Hamiltonian replica exchange for B_cpl (HREX). Then, $\Delta {\widehat{G}}^{\circ }$ is from the dominant state approximation ($\min \left\{\widehat{B}\left(r_R\right)\right\}$) or based on Eq. 22 (EXP). The bottom rows show the correlation coefficient (R²) and root mean square error (RMSE, Eq. 25) with respect to isothermal titration calorimetry experiments (ITC) and mining minima calculations (Gilson) from Moghaddam et al.,³² and the fourth column.

Ligand
$\widehat{B}\left(r_R\right)$	min{Ψ(rR)}	min{Ψ(rR)}	HREX	HREX
$\Delta {\widehat{G}}^{\circ }$	min$\left\{\widehat{B}\left(r_R\right)\right\}$	EXP	min$\left\{\widehat{B}\left(r_R\right)\right\}$	EXP
AD1	−28.6	−27.2	−22.0	−20.1
AD2	−36.4	−34.6	−27.6	−25.4
AD3	−38.1	−36.8	−27.6	−26.2
AD4	−43.1	−40.4	−29.8	−27.1
AD5	−35.8	−33.6	−26.8	−24.4
B02	−29.8	−27.9	−21.0	−18.1
B05	−37.9	−35.6	−23.7	−21.4
B11	−48.5	−45.7	−23.1	−20.5
F01	−22.7	−21.3	−10.2	−7.6
F02	−30.9	−28.8	−17.0	−14.6
F03	−28.7	−27.0	−14.5	−13.2
F06	−35.6	−33.8	−21.3	−19.7
${\mathrm{R}}_{ITC}^2$	0.849	0.855	0.684	0.704
RMSEITC	17.3	15.3	5.8	4.5
${\mathrm{R}}_{Gilson}^2$	0.787	0.795	0.926	0.925
RMSEGilson	15.8	13.9	3.5	2.4
${\mathrm{R}}_{Exp}^2$	0.723	0.736	0.996
RMSEExp	15.5	13.6	2.3