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Article ID: 773 - Last Modified: May 16, 2011

When docking in XP mode, how are GlideScore and Emodel used for selecting the best docking pose?

XP uses a more complicated method of pose selection than SP (which just uses Emodel). As a result, neither the final GlideScore nor the Emodel score indicate the ranking XP has assigned to the poses of a particular ligand. Therefore, we generate the property "XP PoseRank" that shows the internal ranking assigned to poses by Glide XP.

The Glide XP pose selection procedure examines only those poses within an Emodel energy window of the lowest-Emodel pose. The poses within this window are then sorted by a faster version of GlideScore that lacks some of the computationally-intensive components. The top number of poses requested are then rescored with the full XP GlideScore. As a result, the best pose for a ligand from the perspective of Glide XP may not be the one with the lowest Emodel or the lowest final XP GlideScore (hence the need for the "XP PoseRank").

Keywords: pose selection, XP pose rank, Emodel, GlideScore, Glide

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