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Quantum-assisted Fragment-Based Automated Structure Generator (QFASG) for Small Molecule Design: an in Vitro Study

Sergei Evteev,Yan Ivanenkov, Ivan Semenov, Maxim Malkov, Olga Mazaleva, Artem Bodunov,Dmitry Bezrukov,Denis Sidorenko,Victor Terentiev,Alex Malyshev,Bogdan Zagribelnyy, Anastasia Korzhenevskaya,Alex Aliper,Alex Zhavoronkov

FRONTIERS IN CHEMISTRY(2024)

引用 0|浏览18
关键词
fragment-based drug design,kinase inhibitors,computer-assisted drug design,de novo design,molecular modeling,xTB,ATM,CAMKK2
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