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Thus, this study provides new insight into the role of this subclass in hydrogen metabolism and the influence of the active site pocket on the chemistry of the H-cluster.Metabolic processes in the human body can alter the structure of a drug affecting its efficacy and safety. As a result, the investigation of the metabolic fate of a candidate drug is an essential part of drug design studies. Computational approaches have been developed for the prediction of possible drug metabolites in an effort to assist the traditional and resource-dema