@article{Bray_Dudgeon_Skyner-Galax_workf_for-2022,
author = {Bray, Simon and Dudgeon, Tim and Skyner, Rachael and 
          Backofen, Rolf and Grüning, Björn and von Delft, Frank},
title = {Galaxy workflows for fragment-based virtual screening: a 
         case study on the {SARS}-{CoV}-2 main protease},
journal = {J Cheminform},
year = {2022},
doi = {10.1186/s13321-022-00588-6},
volume = {14},
user = {backofen},
pmid = {35414112},
pages = {22},
number = {1},
issn = {1758-2946},
abstract = {We present several workflows for protein-ligand docking and 
            free energy calculation for use in the workflow management 
            system Galaxy. The workflows are composed of several widely 
            used open-source tools, including rDock and GROMACS, and can 
            be executed on public infrastructure using either Galaxy's 
            graphical interface or the command line. We demonstrate the 
            utility of the workflows by running a high-throughput 
            virtual screening of around 50000 compounds against the 
            SARS-CoV-2 main protease, a system which has been the 
            subject of intense study in the last year.}
}