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

Stefan Gahbauer; Brian Shoichet

This directory contains all files required to perform the docking screens presented in the manuscript.

Docking was performed with DOCK3.7 which can be downloaded free of charge for academic users at: 
http://dock.compbio.ucsf.edu

Files included in this directory:

dockfiles/
-contains all required input files for DOCK3.7 to run docking.

INDOCK
-list of DOCK3.7 parameters

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

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

extract_all.sort.uniq.ZINC15-fragments.txt
extract_all.sort.uniq.ZINC15-in-stock.txt
extract_all.sort.uniq.in-human.txt
-Rank-ordered lists of docked compounds from different library screens

Contact:
stefan.gahbauer@ucsf.edu

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