The docking results of the ten ligands including the natural compounds have been listed in Table 1. The Gscore is a scoring function that predicts the binding energy of the ligand; it ranks the different poses of the ligands. The higher the negative score shows the higher and tight binding affinity. From this study, the compounds are ranked as follows based on their binding energies: Afinitor > Ixabipilone > Letrozole > Halaven > Palbocilib > Oleic acid > Raloxifene > Lapatinib > Stigmasterol > Tamoxifen. From the comparison of the docking energetics, it is observed that the Gscore values are all in the same range, indicating that they all can be grouped into a single family. Except Afinitor, Halavan, Ixabipilone and Letrozole, all others form a cluster to be like a drug. This indicates that the natural compounds, Oleic Acid and Stigmasterol behave like a drug like molecules. The same grouping is confirmed from the point of view of van der Waals, electrostatics, internal, hydrogen bonding and binding energies as well. Similar residues seem to have hydrogen bonding, indicate the closeness in the grouping.