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Biological and Medicinal Chemistry

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Theoretical and Computational Chemistry

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Fuqiang Ban

3 results in Authors: Fuqiang Ban

Theoretical and Computational Chemistry

Rapid Identification of Potential Inhibitors of SARS-CoV-2 Main Protease by Deep Docking of 1.3 Billion Compounds

Anh-Tien Ton, Francesco Gentile, Michael Hsing, Fuqiang Ban, Artem Cherkasov

Version 1 posted 19 February 2020

2,710

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7

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Theoretical and Computational Chemistry

In silico screening of LRRK2 WDR domain inhibitors using deep docking and free energy simulations

Evgeny Gutkin, Filipp Gusev, Francesco Gentile, Fuqiang Ban, S. Benjamin Koby, Chamali Narangoda, Olexandr Isayev, Artem Cherkasov, Maria G. Kurnikova

Version 2 posted 28 March 2024

680

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Theoretical and Computational Chemistry

Active Learning Guided Hit Optimization for the Leucine-Rich Repeat Kinase 2 WDR Domain Based on In Silico Ligand Binding Affinities

Filipp Gusev, Evgeny Gutkin, Francesco Gentile, Fuqiang Ban, S. Benjamin Koby, Fengling Li, Irene Chau, Suzanne Ackloo, Cheryl H. Arrowsmith, Albina Bolotokova, Pegah Ghiabi, Elisa Gibson, Levon Halabelian, Scott Houliston, Rachel J. Harding, Ashley Hutchinson, Peter Loppnau, Sumera Perveen, Almagul Seitova, Hong Zeng, Matthieu Schapira, Olexandr Isayev, Artem Cherkasov, Maria G. Kurnikova

Version 1 posted 04 October 2024

402

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