High-quality ligand-protein complexes

To ensure calculation accuracy only very high-quality ligand-protein complexes were considered. The full criteria for selechng the 36 hgands are defined as follows ... 

Once a structure of the desired protein has been solved, it is a very rapid process to produce subsequent high-quality structures and, in fact, some groups have even linked various scripts together, or modified software tools to provide much more automated software aids to repeated crystal structure solution, such as when solving multiple ligand complexes of the same protein [7]. 

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