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Article

Elucidation of Cryptic and Allosteric Pockets within the SARS-CoV-2 Main Protease

3 May 2021

Abstract excerpt

The SARS-CoV-2 pandemic has rapidly spread across the globe, posing an urgent health concern. Many quests to computationally identify treatments against the virus rely on in silico small molecule docking to experimentally determined structures of viral proteins. One limit to these approaches is that protein dynamics are often unaccounted for, leading to overlooking transient, druggable conformational states....

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PMID: 33939913
DOI: 10.1021/acs.jcim.1c00140

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