Article ID: 355 - Last Modified: May 10, 2011
I want to see only the top pose for each ligand from a Glide docking run, and step through these poses by ligand. How do I do this?
Normally, the ligands are ordered by GlideScore, so when you step through the poses, you might have several poses from a given ligand before you come to poses from another ligand. If you want to see only the top pose for each ligand and step through them in sequence, you can do so as follows:
- Import the Glide results and select all ligands and poses
- Choose Entry → Group by Entry Property and group the entries by Title. If you have ligands from different tautomers or ionization states but with the same title, you might want to group by "glide lignum" instead.
- With all poses now grouped and still selected, click the Sort button on the Project Table toolbar and sort by "glide gscore" (or "docking score"), in ascending order.
- Choose Group → Collapse → Selected
- You can now step through the top poses for each ligand by stepping through the resulting groups with Shift+Right Arrow. If you find a top pose for which you also want to see other poses, you can then use just Right Arrow (which steps through entries in the group). To display the top pose for the next ligand, use Shift+Right Arrow again (which steps through groups).
Keywords: display top poses, project table, docking
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