@Article{Bray_Dudgeon_Skyner-Galax_workf_for-2022,
  author =	 {Bray, Simon and Dudgeon, Tim and Skyner, Rachael and 
                  Backofen, Rolf and Gruning, Bjorn 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},
  volume =	 {14},
  number =	 {1},
  pages =	 {22},
  user =	 {backofen},
  pmid =	 {35414112},
  doi = 	 {10.1186/s13321-022-00588-6},
  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.}
}