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Article ID: 891 - Last Modified:

I want to compare the results of docking a database to several conformers of a target, to find compounds that score well or are ranked well for all conformers. How can I do this?

Here is one way of comparing the results of several runs with the same database. It assumes that each compund is identified by title.

  1. Import the poses into Maestro. (Each should be displayed in the Project Table as a separate group.)
  2. Select the first group, and if it has a receptor, deselect the receptor.
  3. Create a "Sequential index" property for the group: choose Property → Calculate, select Sequential index in the Property list, select Calculate for entries: Selected, and click Calculate. This property gives the rank of the compound
  4. Select each group in turn to create the Sequential index property.
  5. Select all the groups. (From this point on, you should not change the selection)
  6. Ungroup the entries (Entry → Ungroup).
  7. Sort the selected entries by Title, then by the score you are interested in (e.g. docking score)
  8. Group the entries by the Title property (Entry → Group by Entry Property, select Title from the list)
  9. Sort the groups by the score you are interested in. (Table → Sort → Groups).

The docking results are now grouped by compound and sorted by the best scoring pose for each compound. You can examine each group in turn to compare the ranks for each target (Sequential index) and the scores. If you named your docking runs according to the receptor, the identity of the receptor should be in the "jobname" property. You can display just the properties of interest with Property → Show.

Keywords: Glide, compare results

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