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Article ID: 1042 - Last Modified:

Why is the metal-binding term zero when the ligand clearly interacts with the metal-containing part of the protein?

The special metal-binding reward in GlideScore is activated only if (1) an anionic acceptor atom from the ligand ligates the metal, and (2) the net charge on the metal (including ligating receptor atoms, but not ligand atoms) is positive. Other terms, such as the Coulomb-vdW energy, also include contributions from metal-ligand interactions. From Suite 2011 on, a reward is added for bidentate ligands in which one atom has a formal negative charge and the other is highly polar.

Keywords: Glide, metal, score

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