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Reactivities of Acrylamide Warheads Toward Cysteine Targets: a QM/ML Approach to Covalent Inhibitor Design

Aaron D. Danilack,Callum J. Dickson,Cihan Soylu,Mike Fortunato,Stephane Rodde,Hagen Munkler,Viktor Hornak,Jose S. Duca

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN（2024）

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Key words
Covalent inhibitor,Covalent warhead,Acrylamide,QM/ML
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