Article ID: 924 - Last Modified: December 4, 2010
I've performed ensemble docking with a set of grids, and I would like to merge the results, keeping only the highest scoring pose for each structure. Is there a way to do this?
You can use glide_ensemble_merge, which is in $SCHRODINGER/utilities. The -m option limits the number of output poses per ligand (identified by title). If you don't have a large number of ligands, you could use glide_sort with -best_by_title, but glide_sort sorts the structures in memory, so it can't handle large numbers of ligands.
Keywords: Glide, ensemble docking, merge results
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