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S. Benjamin Koby

3 results in Authors: S. Benjamin Koby

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

704

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Theoretical and Computational Chemistry

An Automated On-The-Fly Optimization of Resource Allocation for High-Throughput Protein-Ligand Binding Free Energy Simulations

S. Benjamin Koby, Evgeny Gutkin, Shree Patel, Maria Kurnikova

Version 2 posted 18 November 2024

414

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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

453

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1

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