Galaxy workflows for fragment-based virtual screening: a case study on the SARS-CoV-2 main protease

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 g...

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Detalles Bibliográficos
Autores principales: Bray, Simon, Dudgeon, Tim, Skyner, Rachael, Backofen, Rolf, Grüning, Björn, von Delft, Frank
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2022
Materias:
Research Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9003163/
https://www.ncbi.nlm.nih.gov/pubmed/35414112
http://dx.doi.org/10.1186/s13321-022-00588-6

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9003163/
https://www.ncbi.nlm.nih.gov/pubmed/35414112
http://dx.doi.org/10.1186/s13321-022-00588-6

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