Article ID: 1101 - Last Modified: June 2, 2011
I ran two Glide docking runs using the same receptor with different constraints and some of my ligands are common between the two docking runs. Is there an easy or automated way to remove duplicate poses from my project table?
You can merge results from two docking runs using the glide_sort utility. Type $SCHRODINGER/utilities/glide_sort -help at the command line to review the options for this utility.
One useful option is to -best_by_title, which will make sure that the best scoring variant of a ligand is in the project table. Depending on what you have as a title, this option captures the best ionization/tautomer/grid-output/input-conformer. You may find it useful to run glide_sort before importing structures into the project table.
In practice, be careful with what is merged. Constraints can lead to dramatically different poses and scores so it may not always be fair to just take the best pose by score.
Keywords: Glide, consolidate, project table, same pose
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