Stefan Gahbauer
Brian Shoichet
2021-04-14
<p>This directory contains all files required to perform the docking screens presented in the manuscript.</p>
<p>Docking was performed with DOCK3.7 which can be downloaded free of charge for academic users at: <br>
http://dock.compbio.ucsf.edu</p>
<p>Files included in this directory:</p>
<p>dockfiles/<br>
-contains all required input files for DOCK3.7 to run docking.</p>
<p>INDOCK<br>
-list of DOCK3.7 parameters</p>
<p>ZINC15_fragments_20200422.sdi<br>
-list of tranches for the entire ZINC15 fragment screen downloaded from http://zinc15.docking.org on April 22 2020.</p>
<p>ZINC15_instock_fragments_20200513.sdi<br>
-list of tranches for the ZINC15 in-stock fragment screen downloaded from http://zinc15.docking.org on May 13 2020.</p>
<p>extract_all.sort.uniq.ZINC15-fragments.txt<br>
extract_all.sort.uniq.ZINC15-in-stock.txt<br>
extract_all.sort.uniq.in-human.txt<br>
-Rank-ordered lists of docked compounds from different library screens</p>
<p>Contact:<br>
stefan.gahbauer@ucsf.edu</p>
https://doi.org/10.5281/zenodo.4606901
oai:zenodo.org:4606901
Zenodo
https://hdl.handle.net/10.1101/2020.11.24.393405v1
https://doi.org/10.1126/sciadv.abf8711
https://doi.org/10.5281/zenodo.4606900
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
Science Advances, 7(16), (2021-04-14)
Docking fragment screen against Nsp3 macrodomain of SARS-CoV-2
info:eu-repo/semantics/other