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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    <dct:title>HADDOCK pharmacophore-based screening against the COVID-19 main protease (Mpro)</dct:title>
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    <dcat:keyword>Docking</dcat:keyword>
    <dcat:keyword>Virtual Screening</dcat:keyword>
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    <dct:issued rdf:datatype="http://www.w3.org/2001/XMLSchema#date">2020-07-03</dct:issued>
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    <dct:description>&lt;p&gt;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.&lt;/p&gt; &lt;p&gt;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.&lt;/p&gt; &lt;p&gt;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.&lt;/p&gt; &lt;p&gt;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:&lt;/p&gt; &lt;ul&gt; &lt;li&gt;&lt;a href="https://zenodo.org/record/3929438"&gt;Mpro: Shape-based assay&lt;/a&gt;&lt;/li&gt; &lt;li&gt;&lt;a href="https://zenodo.org/record/3929463"&gt;ACE2&lt;/a&gt;&lt;/li&gt; &lt;li&gt;&lt;a href="https://zenodo.org/record/3929449"&gt;RdRp&lt;/a&gt;&lt;/li&gt; &lt;/ul&gt; &lt;p&gt;More information about this screen along with interactive visualisations of the top compounds can be found on our website &lt;a href="https://bonvinlab.org/covid/"&gt;bonvinlab.org&lt;/a&gt;.&lt;/p&gt;</dct:description>
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Publication date:
July 3, 2020
DOI:
10.5281/zenodo.3929446

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Keyword(s):
Docking Virtual Screening HADDOCK COVID-19
Grants:
European Commission:
  • BioExcel-2 - BioExcel-2 Centre of Excellence for Computational Biomolecular Research (823830)
  • EOSC-hub - Integrating and managing services for the European Open Science Cloud (777536)
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