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Article ID: 691 - Last Modified:

I want to see the other poses for each ligand, rather than seeing the poses for all ligands in order of GlideScore. How do I do this?

By default the ligands are ordered by GlideScore, so poses for a given ligand are mixed in with poses for other ligands. If you want to view poses by ligand, you can do so as follows:

  1. Import the Glide results and select all ligands and poses.
  2. 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 can group them by "glide lignum" instead.
  3. With all poses now grouped and still selected, click the Sort button on the Project Table toolbar and sort by Emodel in ascending order. Sorting the entries in this way sorts within the entry groups, but does not change the order of the groups. Since Emodel is used to rank poses for a given ligand, this sort will put the poses in order of rank for each ligand.

    You can also sort the entry groups (i.e. ligands) by choosing Table → Sort → Groups.
  4. Choose Group → Collapse → Selected
  5. You can now step through the ligands by stepping through the resulting groups with Shift+Right Arrow. When you want to see the other poses for that ligand, you can 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: pose viewer, view addtional poses, view poses by ligand, Glide, Maestro

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