Targeted covalent inhibition of drug targets has become a powerful methodology in the field of drug discovery and ligands capable of forming a covalent bond with lysine often show enhanced selectivity and potency. However, rational design lysine targeting probes is a challenging problem for which the linker regions connecting the scaffold and warheads need to be optimized. Here, we will describe our effectors to develop a new computational protocol to design new lysine-targeting probes. We applied this method prospectively to discovery new covalent kinase inhibitors.

Covalent-docking based protocol for the rational design of covalent inhibitors

253rd National Meeting (2017)

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