Dataset Open Access

HADDOCK pharmacophore-based screening against the COVID-19 main protease (Mpro)

P. I. Koukos; M. Réau; A. M. J. J. Bonvin


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      "Docking", 
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      "HADDOCK", 
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    "publication_date": "2020-07-03", 
    "creators": [
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        "affiliation": "Utrecht University", 
        "name": "P. I. Koukos"
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        "affiliation": "Utrecht University", 
        "name": "M. R\u00e9au"
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    "description": "<p>The novel coronavirus (SARS-CoV-2) that has emerged from Wuhan, China in December 2019 has spread to almost all countries in the world causing a dramatic number of deaths. The current absence of antiviral treatment against the SARS-CoV-2 urges the scientific community to accelerate the drug discovery research process.</p>\n\n<p>One way to identify potential treatments and to be able to administer it swiftly is to focus on drug repurposing studies, i.e. to investigate the SARS-CoV-2 antiviral potential of drugs that have already been approved for human use.</p>\n\n<p>Proteins that are crucial for the survival and replication of the virus are the most attractive targets for such studies. Here we have focused on the SARS-CoV-2 main protease (3CLpro) that plays an essential role in the virus replication process by screening ~2000 approved drugs (and 6 experimental ones) against this particular protein using a pharmacophore-based assay.</p>\n\n<p>This is one part of a multi-target screen emphasising the main protease (Mrpo), the RNA-dependent-RNA-polymerase (RdRp) and human ACE2. The other datasets can found at the following locations:</p>\n\n<ul>\n\t<li><a href=\"https://zenodo.org/record/3929438\">Mpro: Shape-based assay</a></li>\n\t<li><a href=\"https://zenodo.org/record/3929463\">ACE2</a></li>\n\t<li><a href=\"https://zenodo.org/record/3929449\">RdRp</a></li>\n</ul>\n\n<p>More information about this screen along with interactive visualisations of the top compounds can be found on our website <a href=\"https://bonvinlab.org/covid/\">bonvinlab.org</a>.</p>"
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