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Compounds with the ability to interact with multiple targets, also called promiscuous compounds, provide the basis for polypharmacological drug discovery. In recent years, a plethora of structural analogs with different promiscuity has been identified. Nevertheless, the molecular origins of promiscuity remain to be elucidated. In this study, we systematically extracted different structural analogs...
In the context of polypharmacology, promiscuity is defined as the ability of small molecules to specifically interact with multiple targets. In addition, promiscuity can also be viewed as a characteristic feature of targets by considering their ability to recognize structurally diverse molecules as well as compounds with multi‐target activities. Promiscuity estimates can be obtained through systematic...
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