Modeling the Binding and Conformational Energetics of a Targeted Covalent Inhibitor to Bruton’s Tyrosine Kinase

Targeted covalent inhibitors (TCIs) bind to their targets in both covalent and noncovalent modes, providing exceptionally high affinity and selectivity. These inhibitors have been effectively employed as inhibitors of protein kinases, with Taunton and coworkers (Nat. Chem. Biol. 2015, 11, 525–531) r...

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Veröffentlicht in:	Journal of chemical information and modeling 2021-10, Vol.61 (10), p.5234-5242
Hauptverfasser:	Awoonor-Williams, Ernest, Rowley, Christopher N
Format:	Artikel
Sprache:	eng
Schlagworte:	Affinity Amino acids Computational Biochemistry Covalence Covalent bonds Cysteine Free energy Functional groups Kinases Ligands Molecular dynamics Perturbation Proteins Selectivity Tyrosine
Online-Zugang:	Volltext
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