Using interactive Jupyter Notebooks and BioConda for FAIR and reproducible biomolecular simulation workflows
Fig 4
Intermediate results extracted from the “Protein–ligand Docking” workflow.
(a) Pockets identified on the surface of the protein by the fpocket tool; (b) box including the protein pocket to be used in the docking process; and (c) final comparison of the chosen ligand pose against the experimental structure.