Stepping Through Poses

You can step through the poses using the right arrow and left arrow keys, or the ePlayer controls on the ePlayer toolbar. For example, you can use the ePlayer to play through the poses automatically, and perform actions on the poses with a script. For more information on the ePlayer, see The ePlayer.

If your docking run used Epik to expand tautomeric or ionization states in your input ligands, or you generated conformers outside Glide (e.g. with ConfGen or MacroModel), or you chose to write out more than one pose per ligand, you might want to step through the top poses for each ligand rather than all poses. Maestro provides some ways of selecting the top ligands if the ligands are identified by the value of a property, such as the title. Here we assume that it is the Title property that identifies the ligands. If the ligands are already sorted by the GlideScore or the docking score, you can use these two simple steps:

Select the entry group containing the ligands.
Right-click on the Title column and choose Deselect Duplicate Values.

The first ligand for each value of the property is selected, and the entries for all other occurrences of the property are deselected. You can now step through the ligands with the left and right arrow keys.

If the ligands are not sorted by the desired property, you can use another approach, which selects the ligands after sorting:

Select the entry group containing the ligands.
Choose Table → Sort or Rank

The Sort or Rank Project Table Panel opens.
Check Sort or Rank entries and choose Sort from the menu.
Click the Add button to choose the property to sort by, e.g. docking score or glide gscore.
If you need to change the sort direction, select the property and invert the action with the Invert button .
Check Select entries after sorting.
Select Unique entries in each group, by property.
Click the button with the table icon (to the right of the text box) and choose the property that distinguishes different ligands (e.g. Title)
Check Act on selected entries only.
Click Sort.

The Sort or Rank Project Table panel closes.

The entries in the group should now be sorted and the top entry for each ligand should be selected. You can now step through the entries with the left and right arrow keys.

If you want to compare the results of two different docking runs by including one ligand from each run in the Workspace and stepping through the poses for each run simultaneously, you can do so as follows.

Select all the poses for all the ligands of interest.

If you want the ligands for each run to correspond (same ligand in each run), you will have to ensure that you select the corresponding ligands and place them in the desired order—for example, sort them by title.

If you want to view the receptor, fix it in the Workspace (right-click on it and choose Fix).

Include the first ligand from each run in the Workspace (click the In column for the first, control-click the In column for the rest).

Step through the poses with the Right Arrow and Left Arrow keys.

Each time you press one of these keys, each entry in the Workspace is replaced by the next (or previous) selected entry in the Project Table.

You can also set up the comparison using the pose-viewing mode, which is merely a shortcut for doing the required setup. The instructions below demonstrate how to do this for two sets of poses, which are in two entry groups.

Set up pose-viewing mode for the first entry group (select it and choose Table → Other Group Actions → View Poses→ Set Up).

Select the second entry group (control-click) and include the first pose in this entry group (control-click the In column).

If you want the ligands for each group to correspond (same ligand in each group), you will have to ensure that you select the ligands that correspond to the first group and place them in the desired order—for example, sort them by title in both groups.

Step through the poses with the Right Arrow and Left Arrow keys.