The docking pose with the best score was selected as the reference of the first cluster, and any pose with a RMSD below 2 Å to this reference was assigned to the same cluster. The next unclassified pose with the lowest score was chosen as the reference for the second cluster, and similar poses were added to the same cluster. This iterative clustering was performed for a maximum of 50 clusters with 8 poses each, additional poses with higher scores being discarded.