Abbreviations 2D two-dimensional 3D three-dimensional FDA Food and Drug Administration MM-GBSA Molecular Mechanics Generalized Born Surface Area MMPs matrix metalloproteinases MMP-13 matrix metalloproteinase 13 NMR nuclear magnetic resonance OA osteoarthritis PDB Protein Data Bank PDB-ID Protein Data Bank ID PLIP protein-ligand interaction profiler ROC receiver operating characteristic, RMSD root mean square deviation Communicated by Ramaswamy H. Sarma.