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James Fraser's presentation at the monthly [virtual] Antiviral Drug Discovery (AViDD) Open Science Forum on 19 October 2022. His talk focuses on finding new ligands to the SARS CoV 2 Macrodomain using Fragments, Neutrons, and Entropy. Public datasets Identifying new ligands for the SARS-CoV-2 Macrodomain by Fragment Screening and Multi-temperature Crystallography [Interactively explore on Fragalysis] Preprints and papers Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 Macrodomain of SARS-CoV-2 [DOI] Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking [DOI] The mechanisms of catalysis and ligand binding for the SARS-CoV-2 NSP3 macrodomain from neutron and x-ray diffraction at room temperature [DOI] Of problems and opportunities—How to treat and how to not treat crystallographic fragment screening data [DOI] Tutorials Multi-state models from PanDDA Inspecting PanDDA event maps deposited in the Protein Data Bank Software Fragmentstein X-ray fragment merging ligand design tools You can find a recording of his talk on the AViDD Open Science Forum Youtube page James Fraser is a member of the QBI Coronavirus Research Group (QCRG) AViDD Center.
Antiviral Drug Discovery, QBI Coronavirus Research Group (QCRG) AViDD Center, AViDD, Open Science Forum, open science, Antiviral Drug Discovery Open Science Forum, AViDD Open Science Forum
Antiviral Drug Discovery, QBI Coronavirus Research Group (QCRG) AViDD Center, AViDD, Open Science Forum, open science, Antiviral Drug Discovery Open Science Forum, AViDD Open Science Forum
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