Allosteric Modulation of the Main Protease (MPro) of SARS-CoV-2 by Casticin—Insights from Molecular Dynamics Simulations

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William Humphrey, Andrew Dalke, Klaus Schulten · Journal of Molecular Graphics · 1996 · 66.6K citations

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SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules

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Natural Sciences, Chemistry, Medicinal Chemistry +17

Structure of Mpro from SARS-CoV-2 and discovery of its inhibitors

Zhenming Jin, Xiaoyu Du, Yechun Xu et al. · Nature · 2020 · 4.5K citations · Full text

Life Sciences, Medicinal Chemistry, Pharmacology +10

Crystal structure of SARS-CoV-2 main protease provides a basis for design of improved α-ketoamide inhibitors

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Pharmacy, Medicinal Chemistry, Pharmacology +15