CovAngelo implements a QM/QM/MM embedding model using quantum-information metrics to compute reaction energy profiles and barriers for covalent drug binding at lower cost than conventional methods, demonstrated on zanubrutinib to BTK.
Quantum chemical characterization of rotamerism in thio- michael additions for targeted covalent inhibitors
1 Pith paper cite this work. Polarity classification is still indexing.
1
Pith paper citing it
citation-role summary
baseline 1
citation-polarity summary
fields
physics.chem-ph 1years
2026 1verdicts
UNVERDICTED 1roles
baseline 1polarities
baseline 1representative citing papers
citing papers explorer
-
CovAngelo: A hybrid quantum-classical computing platform for accurate and scalable drug discovery
CovAngelo implements a QM/QM/MM embedding model using quantum-information metrics to compute reaction energy profiles and barriers for covalent drug binding at lower cost than conventional methods, demonstrated on zanubrutinib to BTK.