The highest scoring poses from docking were used, and to generate a diverse set of structures, root-mean-square deviation (RMSD) centroid clustering was performed on the poses, and the most diverse poses retained, to promote pose diversity. To further elaborate on the clustering procedure, the first centroid was defined us-ing the top-scoring docking pose, and the subsequent centroids were chosen which were the greatest RMSD distance away from the other existing centroids for that binding site. Clustering of poses were done separately for each binding site, and the two poses with the centroids furthest from the top scoring pose were used as reference poses for use with MolDarting, for a total of three poses per binding site. Antechamber was then used with the AM1-BCC method to assign partial charges to the molecules.