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Article ID: 635 - Last Modified:

How do I interpret the values of the per-residue H-bond score?

The H-bond per-residue interaction term is the sum of the individual H-bond scores for H-bonds between the ligand and a given residue. The more negative the score, the stronger the H-bonding. The scores are influenced by the types of atoms involved in the H-bonds, and the geometries of the H-bonds.

These scores are calculated using the atomic coordinates and unscaled Coulomb and van der Waals interactions. The overall GlideScore H-bond term ("glide hbond") is related, but is calculated with the grid potential and includes scaling factors and specific rewards that are part of the GlideScore optimization. The GlideScore H-bond term is therefore not a simple sum of the residue-interaction hbond scores. However the score can be interpreted in the same way for comparison of ligands.

Keywords: H-bond score, per-residue, Glide

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