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Given the diverse local protein environments around targeted cysteines and the different reactivities, topology, sterics and polar features of warheads 16,32,33,34,35,36 , optimization of warheads is crucial in the development of targeted covalent inhibitors (TCIs) 37,38
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Metalloporphyrins, Mn cyclic polyamines, nitrogen oxides, and other compounds are included in these simulations
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