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Discovery of novel SARS-CoV-2 inhibitors targeting the main protease Mpro by virtual screenings and hit optimization

Beatrice Mercorelli, Jenny Desantis, Marta Celegato, Alessandro Bazzacco, Lydia Siragusa, Paolo Benedetti, Michela Eleuteri, Federico Croci, Gabriele Cruciani, Laura Goracci,

Antiviral Research · 2022 · 20 citations · 26 references

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26

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

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

Linlin Zhang, Daizong Lin, Xinyuanyuan Sun et al. · Science · 2020 · 3.4K citations · Full text

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A Common Reference Framework for Analyzing/Comparing Proteins and Ligands. Fingerprints for Ligands And Proteins (FLAP):  Theory and Application

Massimo Baroni, Gabriele Cruciani, Simone Sciabola et al. · Journal of Chemical Information and Modeling · 2007 · 436 citations

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The SARS-CoV-2 main protease Mpro causes microvascular brain pathology by cleaving NEMO in brain endothelial cells

Jan Wenzel, Josephine Lampe, Helge Müller‐Fielitz et al. · Nature Neuroscience · 2021 · 263 citations · Full text

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Hydrogen Bonding Interactions of Covalently Bonded Fluorine Atoms:  From Crystallographic Data to a New Angular Function in the GRID Force Field

Emanuele Carosati, Simone Sciabola, Gabriele Cruciani · Journal of Medicinal Chemistry · 2004 · 230 citations

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