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Docking fragment screen against Nsp3 macrodomain of SARS-CoV-2

Stefan Gahbauer; Brian Shoichet


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  <identifier identifierType="DOI">10.5281/zenodo.4606901</identifier>
  <creators>
    <creator>
      <creatorName>Stefan Gahbauer</creatorName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0002-3115-9757</nameIdentifier>
      <affiliation>University of California, San Francisco</affiliation>
    </creator>
    <creator>
      <creatorName>Brian Shoichet</creatorName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0002-6098-7367</nameIdentifier>
      <affiliation>University of California, San Francisco</affiliation>
    </creator>
  </creators>
  <titles>
    <title>Docking fragment screen against Nsp3 macrodomain of SARS-CoV-2</title>
  </titles>
  <publisher>Zenodo</publisher>
  <publicationYear>2021</publicationYear>
  <dates>
    <date dateType="Issued">2021-04-14</date>
  </dates>
  <resourceType resourceTypeGeneral="Dataset"/>
  <alternateIdentifiers>
    <alternateIdentifier alternateIdentifierType="url">https://zenodo.org/record/4606901</alternateIdentifier>
  </alternateIdentifiers>
  <relatedIdentifiers>
    <relatedIdentifier relatedIdentifierType="Handle" relationType="IsSupplementTo" resourceTypeGeneral="Preprint">10.1101/2020.11.24.393405v1</relatedIdentifier>
    <relatedIdentifier relatedIdentifierType="DOI" relationType="IsSupplementTo" resourceTypeGeneral="JournalArticle">10.1126/sciadv.abf8711</relatedIdentifier>
    <relatedIdentifier relatedIdentifierType="DOI" relationType="IsVersionOf">10.5281/zenodo.4606900</relatedIdentifier>
  </relatedIdentifiers>
  <rightsList>
    <rights rightsURI="https://creativecommons.org/licenses/by/4.0/legalcode">Creative Commons Attribution 4.0 International</rights>
    <rights rightsURI="info:eu-repo/semantics/openAccess">Open Access</rights>
  </rightsList>
  <descriptions>
    <description descriptionType="Abstract">&lt;p&gt;This directory contains all files required to perform the docking screens presented in the manuscript.&lt;/p&gt;

&lt;p&gt;Docking was performed with DOCK3.7 which can be downloaded free of charge for academic users at:&amp;nbsp;&lt;br&gt;
http://dock.compbio.ucsf.edu&lt;/p&gt;

&lt;p&gt;Files included in this directory:&lt;/p&gt;

&lt;p&gt;dockfiles/&lt;br&gt;
-contains all required input files for DOCK3.7 to run docking.&lt;/p&gt;

&lt;p&gt;INDOCK&lt;br&gt;
-list of DOCK3.7 parameters&lt;/p&gt;

&lt;p&gt;ZINC15_fragments_20200422.sdi&lt;br&gt;
-list of tranches for the entire ZINC15 fragment screen downloaded from http://zinc15.docking.org on April 22 2020.&lt;/p&gt;

&lt;p&gt;ZINC15_instock_fragments_20200513.sdi&lt;br&gt;
-list of tranches for the ZINC15 in-stock fragment screen downloaded from http://zinc15.docking.org on May 13 2020.&lt;/p&gt;

&lt;p&gt;extract_all.sort.uniq.ZINC15-fragments.txt&lt;br&gt;
extract_all.sort.uniq.ZINC15-in-stock.txt&lt;br&gt;
extract_all.sort.uniq.in-human.txt&lt;br&gt;
-Rank-ordered lists of docked compounds from different library screens&lt;/p&gt;

&lt;p&gt;Contact:&lt;br&gt;
stefan.gahbauer@ucsf.edu&lt;/p&gt;</description>
  </descriptions>
</resource>
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