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

Stefan Gahbauer; Brian Shoichet


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{
  "description": "<p>This directory contains all files required to perform the docking screens presented in the manuscript.</p>\n\n<p>Docking was performed with DOCK3.7 which can be downloaded free of charge for academic users at:&nbsp;<br>\nhttp://dock.compbio.ucsf.edu</p>\n\n<p>Files included in this directory:</p>\n\n<p>dockfiles/<br>\n-contains all required input files for DOCK3.7 to run docking.</p>\n\n<p>INDOCK<br>\n-list of DOCK3.7 parameters</p>\n\n<p>ZINC15_fragments_20200422.sdi<br>\n-list of tranches for the entire ZINC15 fragment screen downloaded from http://zinc15.docking.org on April 22 2020.</p>\n\n<p>ZINC15_instock_fragments_20200513.sdi<br>\n-list of tranches for the ZINC15 in-stock fragment screen downloaded from http://zinc15.docking.org on May 13 2020.</p>\n\n<p>extract_all.sort.uniq.ZINC15-fragments.txt<br>\nextract_all.sort.uniq.ZINC15-in-stock.txt<br>\nextract_all.sort.uniq.in-human.txt<br>\n-Rank-ordered lists of docked compounds from different library screens</p>\n\n<p>Contact:<br>\nstefan.gahbauer@ucsf.edu</p>", 
  "license": "https://creativecommons.org/licenses/by/4.0/legalcode", 
  "creator": [
    {
      "affiliation": "University of California, San Francisco", 
      "@id": "https://orcid.org/0000-0002-3115-9757", 
      "@type": "Person", 
      "name": "Stefan Gahbauer"
    }, 
    {
      "affiliation": "University of California, San Francisco", 
      "@id": "https://orcid.org/0000-0002-6098-7367", 
      "@type": "Person", 
      "name": "Brian Shoichet"
    }
  ], 
  "url": "https://zenodo.org/record/4606901", 
  "datePublished": "2021-04-14", 
  "@context": "https://schema.org/", 
  "distribution": [
    {
      "contentUrl": "https://www.zenodo.org/api/files/aaa5afbc-fec8-4c2f-a0fd-a1debedc8019/Docking.gz", 
      "encodingFormat": "gz", 
      "@type": "DataDownload"
    }
  ], 
  "identifier": "https://doi.org/10.5281/zenodo.4606901", 
  "@id": "https://doi.org/10.5281/zenodo.4606901", 
  "@type": "Dataset", 
  "name": "Docking fragment screen against Nsp3 macrodomain of SARS-CoV-2"
}
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