Dataset Open Access

HADDOCK screening against human Angiotensin Converting Enzyme 2 (ACE2)

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


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{
  "inLanguage": {
    "alternateName": "eng", 
    "@type": "Language", 
    "name": "English"
  }, 
  "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 Angiotensin Converting Enzyme 2 receptor (ACE2) that acts as one of the main gateways for viral entry in the host cell. We have screened ~2000 compounds against the inhibitor-bound closed form of the receptor.</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/3929446\">Mpro: Pharmacophore-based assay</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>", 
  "license": "https://creativecommons.org/publicdomain/zero/1.0/legalcode", 
  "creator": [
    {
      "affiliation": "Utrecht University", 
      "@type": "Person", 
      "name": "P. I. Koukos"
    }, 
    {
      "affiliation": "Utrecht University", 
      "@id": "https://orcid.org/0000-0002-3862-8990", 
      "@type": "Person", 
      "name": "M. R\u00e9au"
    }, 
    {
      "affiliation": "Utrecht University", 
      "@id": "https://orcid.org/0000-0001-7369-1322", 
      "@type": "Person", 
      "name": "A. M. J. J. Bonvin"
    }
  ], 
  "url": "https://zenodo.org/record/3929463", 
  "datePublished": "2020-07-03", 
  "version": "1.0.0", 
  "keywords": [
    "Docking", 
    "Virtual Screening", 
    "HADDOCK", 
    "COVID-19"
  ], 
  "@context": "https://schema.org/", 
  "distribution": [
    {
      "contentUrl": "https://zenodo.org/api/files/a014fe1f-4cb8-4e34-a219-4e6ea56bae16/ace2.tar.xz", 
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  "identifier": "https://doi.org/10.5281/zenodo.3929463", 
  "@id": "https://doi.org/10.5281/zenodo.3929463", 
  "@type": "Dataset", 
  "name": "HADDOCK screening against human Angiotensin Converting Enzyme 2 (ACE2)"
}
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