Featurization of the top poses for each ligand includes their docking score and fingerprint of the protein-ligand interactions. Feature similarities are computed between all pairs of ligand poses, both inter-and intra-ligand pairs, utilizing the pose interaction fingerprints and the RMSD between the MCSS of the pose pair. We use the same protein and ligand pre-processing, conformation generation, docking, and featurization procedure as enumerated in 3.2. Finally, a pose is selected for each docked ligand by maximizing the sum of the similarity between the pose selected for each ligand and the pose's docking score.