An automatic pipeline for the design of irreversible derivatives identifies a potent SARS-CoV-2 M(pro) inhibitor

Designing covalent inhibitors is increasingly important, although it remains challenging. Here, we present covalentizer, a computational pipeline for identifying irreversible inhibitors based on structures of targets with non-covalent binders. Through covalent docking of tailored focused libraries,...

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Опубликовано в: :Cell Chem Biol
Главные авторы: Zaidman, Daniel, Gehrtz, Paul, Filep, Mihajlo, Fearon, Daren, Gabizon, Ronen, Douangamath, Alice, Prilusky, Jaime, Duberstein, Shirly, Cohen, Galit, Owen, C. David, Resnick, Efrat, Strain-Damerell, Claire, Lukacik, Petra, Barr, Haim, Walsh, Martin A., von Delft, Frank, London, Nir
Формат: Artigo
Язык:Inglês
Опубликовано: Elsevier Ltd. 2021
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Online-ссылка:https://ncbi.nlm.nih.gov/pmc/articles/PMC8228784/
https://ncbi.nlm.nih.gov/pubmed/34174194
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.chembiol.2021.05.018
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