Discovery of Covalent Enzyme Inhibitors Using Virtual Docking of Covalent Fragments

Here we present a virtual docking screen of 1648 commercially available covalent fragments, and identified covalent inhibitors of cysteine protease cathepsin L. These inhibitors did not inhibit closely related protease cathepsin B. Thus, we have established virtual docking of covalent fragments as a...

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Bibliografiske detaljer
Udgivet i:Bioorg Med Chem Lett
Main Authors: Chowdhury, Sandipan Roy, Kennedy, Steven, Zhu, Kai, Mishra, Rama, Chuong, Patrick, Nguyen, Alyssa-uyen, Kathman, Stefan G., Statsyuk, Alexander V.
Format: Artigo
Sprog:Inglês
Udgivet: 2018
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Article
Online adgang:https://ncbi.nlm.nih.gov/pmc/articles/PMC6319256/
https://ncbi.nlm.nih.gov/pubmed/30455147
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.bmcl.2018.11.019
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