Table 1.

MM-GBSA ΔG_Bind of ligands bound to crystallized structures and predicted structures.

Protein	Ligand	MM-GBSA ΔGBind (kcal/mol)
5V02	Riluzole	−40.83
5V03	CyPPA analog 1	−62.72
PSK2	Riluzole	−40.19
PSK2	NS309	−49.97
PSK2	CyPPA analog 1	−56.11
PSK2	CyPPA analog 2	−64.84