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

Research datakeyboard_double_arrow_right Dataset 14 Apr 2021Publisher:ZenodoFunded by:WT | A UK Hub to Catalyse Open..., NIH | Disentangling conformatio..., UKRI | Understanding the activit... +15 projects

Authors: Stefan Gahbauer; Brian Shoichet;

doi: 10.5281/zenodo.4606900 , 10.5281/zenodo.4606901

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

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Abstract

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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University of California, San Francisco
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Fragment Binding to the Nsp3 Macrodomain of SARS-CoV-2 Identified Through Crystallographic Screening and Computational Docking
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