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Article ID: 692 - Last Modified:

In spite of the fact that the ranking is performed by Emodel, Post Docking minimization seems to minimize the GlideScore. Could you explain the reason behind this?

Post-docking minimization (PDM) minimizes not on the GlideScore, but on the Coulomb-van der Waals energy grid and intraligand OPLS energy surface. Since the CvdW energy is part of both Emodel and GlideScore, the PDM can lower one or both of these scores.

Keywords: PDM , Emodel, GlideScore, Glide

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#571: How are Emodel and the docking score used in ranking ligands?
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