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Cannabinoids are a group of chemical compounds that have been used for thousands of years due to their psychoactive function and systemic physiological effects. There are at least two types of cannabinoid receptors, CB1 and CB2, which belong to the G protein-coupled receptor superfamily and can trigger different signaling pathways to exert their physiological functions. In this study, several representative agonists and antagonists of both CB1 and CB2 were systematically studied to predict their binding affinities and selectivity agains