Quantum-assisted fragment-based automated structure generator (QFASG) for small molecule design: an in vitro study

Quantum-assisted fragment-based automated structure generator (QFASG) for small molecule design: an in vitro study

Introduction: The significance of automated drug design using virtual generative models has steadily grown in recent years. While deep learning-driven solutions have received growing attention, only a few modern AI-assisted generative chemistry platforms have demonstrated the ability to produce valu...

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Bibliographic Details
Main Authors: 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
Format: Article
Language:English
Published: Frontiers Media S.A. 2024-04-01
Series:Frontiers in Chemistry
Subjects:
fragment-based drug design
kinase inhibitors
computer-assisted drug design
de novo design
molecular modeling
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Online Access:https://www.frontiersin.org/articles/10.3389/fchem.2024.1382512/full

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https://www.frontiersin.org/articles/10.3389/fchem.2024.1382512/full

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