Table 1.

Adjusted parameters for GIST-based desolvation function of AutoDock-GIST ¹.

Parameter Set	${\mathsf{\rho }}_{\text{co}}$	$\Delta {\mathit{G}}_{\mathrm{co}}$ (kcal/mol/Water)	$\Delta {\mathit{G}}_{\mathrm{aff}}$ (kcal/mol)
Affinity parameter set	4.8	1.0	−0.50
Pose parameter set	4.3	1.9	−0.25

¹ ${\mathsf{\rho }}_{\mathrm{co}}$ is a density cutoff parameter for unfavorable water molecules in active site; $\mathsf{\Delta }{G}_{\mathrm{co}}$ is a free-energy cutoff parameter for active-site water; $\mathsf{\Delta }{G}_{\mathrm{aff}}$ is a free-energy gain of unfavorable water molecule displaced by a ligand heavy atom. Parameter fitting methods are described in the Materials and Methods section.