Dataset Open Access

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

Stefan Gahbauer; Brian Shoichet


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    <subfield code="a">&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;</subfield>
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