Workflows

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2 Workflows matching the given criteria: (Clear all filters)
Tool: RDKit2
fragment-based-docking-scoring/main

Virtual screening of the SARS-CoV-2 main protease with rDock and pose scoring

Type: Galaxy

Creators: Simon Bray, Tim Dudgeon, Simon Bray, Tim Dudgeon

Submitter: WorkflowHub Bot

protein-ligand-complex-parameterization/main

Protein-ligand complex parameterization

Parameterizes an input protein (PDB) and ligand (SDF) file prior to molecular dynamics simulation with GROMACS.

This is a simple workflow intended for use as a subworkflow in more complex MD workflows. It is used as a subworkflow by the GROMACS MMGBSA and dcTMD workflows.

Type: Galaxy

Creator: Simon Bray

Submitter: WorkflowHub Bot

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