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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  <identifier identifierType="DOI">10.5281/zenodo.3929463</identifier>
  <creators>
    <creator>
      <creatorName>P. I. Koukos</creatorName>
      <affiliation>Utrecht University</affiliation>
    </creator>
    <creator>
      <creatorName>M. Réau</creatorName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0002-3862-8990</nameIdentifier>
      <affiliation>Utrecht University</affiliation>
    </creator>
    <creator>
      <creatorName>A. M. J. J. Bonvin</creatorName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0001-7369-1322</nameIdentifier>
      <affiliation>Utrecht University</affiliation>
    </creator>
  </creators>
  <titles>
    <title>HADDOCK screening against human Angiotensin Converting Enzyme 2 (ACE2)</title>
  </titles>
  <publisher>Zenodo</publisher>
  <publicationYear>2020</publicationYear>
  <subjects>
    <subject>Docking</subject>
    <subject>Virtual Screening</subject>
    <subject>HADDOCK</subject>
    <subject>COVID-19</subject>
  </subjects>
  <dates>
    <date dateType="Issued">2020-07-03</date>
  </dates>
  <language>en</language>
  <resourceType resourceTypeGeneral="Dataset"/>
  <alternateIdentifiers>
    <alternateIdentifier alternateIdentifierType="url">https://zenodo.org/record/3929463</alternateIdentifier>
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    <relatedIdentifier relatedIdentifierType="URL" relationType="IsPartOf">https://zenodo.org/communities/bioexcel</relatedIdentifier>
    <relatedIdentifier relatedIdentifierType="URL" relationType="IsPartOf">https://zenodo.org/communities/covid-19</relatedIdentifier>
    <relatedIdentifier relatedIdentifierType="URL" relationType="IsPartOf">https://zenodo.org/communities/covid19-structure-hub</relatedIdentifier>
    <relatedIdentifier relatedIdentifierType="URL" relationType="IsPartOf">https://zenodo.org/communities/zenodo</relatedIdentifier>
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  <version>1.0.0</version>
  <rightsList>
    <rights rightsURI="https://creativecommons.org/publicdomain/zero/1.0/legalcode">Creative Commons Zero v1.0 Universal</rights>
    <rights rightsURI="info:eu-repo/semantics/openAccess">Open Access</rights>
  </rightsList>
  <descriptions>
    <description descriptionType="Abstract">&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 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.&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/3929446"&gt;Mpro: Pharmacophore-based assay&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;</description>
  </descriptions>
  <fundingReferences>
    <fundingReference>
      <funderName>European Commission</funderName>
      <funderIdentifier funderIdentifierType="Crossref Funder ID">10.13039/501100000780</funderIdentifier>
      <awardNumber awardURI="info:eu-repo/grantAgreement/EC/H2020/823830/">823830</awardNumber>
      <awardTitle>BioExcel-2 Centre of Excellence for Computational Biomolecular Research</awardTitle>
    </fundingReference>
    <fundingReference>
      <funderName>European Commission</funderName>
      <funderIdentifier funderIdentifierType="Crossref Funder ID">10.13039/501100000780</funderIdentifier>
      <awardNumber awardURI="info:eu-repo/grantAgreement/EC/H2020/777536/">777536</awardNumber>
      <awardTitle>Integrating and managing services for the European Open Science Cloud</awardTitle>
    </fundingReference>
  </fundingReferences>
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