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Biological and Medicinal Chemistry

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Theoretical and Computational Chemistry

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Jonathan S. Mason

2 results in Authors: Jonathan S. Mason

Biological and Medicinal Chemistry

X-Ray Crystallography and Free Energy Calculations Reveal the Binding Mechanism of A2A Adenosine Receptor Antagonists

Willem Jespers, Grégory Verdon, Jhonny Azuaje, maria majellaro, Henrik Keränen, Xerardo García-Mera, Miles Congreve, Francesca Deflorian, Chris de Graaf, Andrei Zhukov, Andy Dore, Jonathan S. Mason, Johan Åqvist, Robert M. Cooke, Eddy Sotelo, Hugo Gutierrez de Teran

Version 1 posted 24 December 2019

630

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Biological and Medicinal Chemistry

Modern hit-finding with structure-guided de novo design: identification of novel nanomolar adenosine A2A receptor ligands using reinforcement learning

Morgan Thomas, Pierre G. Matricon, Robert J. Gillespie, Maja Napiórkowska, Hannah Neale, Jonathan S. Mason, Jason Brown, Charlotte Fieldhouse, Nigel A. Swain, Tian Geng, Noel M. O'Boyle, Francesca Deflorian, Andreas Bender, Chris de Graaf

Version 2 posted 22 October 2024

1,180

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