What can I use the Select Top Poses script for?

When you have docking results that include multiple poses per compound, the "Select Top Poses" GUI script can be used to reduce the results to just the top M results per compound, with a maximum of N total poses. For example, you might have chosen to write out more than one pose per ligand, or the original compounds may have been expanded into multiple states by LigPrep. The GUI runs the utility glide_ensemble_merge to do the pose reduction. For the purpose of this script, poses with the same structure title are assumed to be the same ligand or compound, while poses with different titles are assumed to be different ligands or compounds.

A related command-line script is glide_blocksort.py, which is available from the Script Center. The main differences with 'Select Top Poses' are that glide_blocksort.py (1) allows specification of a property other than the title for identifying compounds, (2) sorts all the results into compound blocks (i.e., the input poses don't have to be pre-sorted), and (3) can limit the total number of compounds reported, rather than the total number of poses.

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