Article ID: 690 - Last Modified: December 4, 2010
Does the internal energy term include any desolvation parameters? Where could I find out the contribution of solvation to the docking score?
The internal energy includes just short-range (torsions, 1-4 van der Waals) interactions within the ligand. Desolvation penalties are included in the "Penalties" term of the XP GlideScore, which can be visualized with the XP Visualizer if XP descriptors were generated. The solvation environment also influences the special XP H-bond rewards (i.e., the "HBond" XP term).
Keywords: desolvation parameters, internal energy, desolvation penalties
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