Dataset Open Access

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

Stefan Gahbauer; Brian Shoichet


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{
  "publisher": "Zenodo", 
  "DOI": "10.5281/zenodo.4606901", 
  "container_title": "Science Advances", 
  "title": "Docking fragment screen against Nsp3 macrodomain of SARS-CoV-2", 
  "issued": {
    "date-parts": [
      [
        2021, 
        4, 
        14
      ]
    ]
  }, 
  "abstract": "<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>", 
  "author": [
    {
      "family": "Stefan Gahbauer"
    }, 
    {
      "family": "Brian Shoichet"
    }
  ], 
  "volume": "7", 
  "type": "dataset", 
  "issue": "16", 
  "id": "4606901"
}
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