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Article ID: 1037 - Last Modified:

What does a score of 10,000 for a ligand mean, and what can I do with these ligands?

GlideScore is a relatively expensive calculation, so the final scoring step is skipped for some poses to save time if they are going to be skipped for some other reason. Usually, these are poses that will not pass the Coulomb-vdW, metal, or Hbond energy filters. Poses for which the scoring is skipped are flagged with scores of 10000.0. You can raise the Coulomb-vdW filter cutoff in the Advanced Settings of the Output tab. If the Coulomb-vdW energies are positive (which causes the poses to be rejected by the default filters), it is an indication that the ligand is not fitting well into the active site. You can raise the cutoff and dock the ligand again to see how it would score. If the ligand is an active that does not fit well into the particular receptor conformation used for the docking job, you could try docking the ligand into an alternative receptor conformation, or possibly running Induced Fit Docking to generate a better complex.

Keywords: Glide

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