All Published Workflows

4 workflows that have been reviewed and published

galaxy-protein-ligand-docking-tutorial-fpocket
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Protein-ligand Docking tutorial (Fpocket) using BioExcel Building Blocks
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public

Protein-ligand Docking tutorials using BioExcel Building Blocks (biobb) This tutorials aim to illustrate the process of pro...
SDF AutoDock Vina BioBB-Wfs BioExcel Building Blocks tutorials: Protein-ligand Docking CAT Fpocket Galaxy Open Babel WorkflowHub Protein interaction experiment
Free
fragment-based-docking-scoring-main
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Fragment-based virtual screening with docking and pose scoring
public

public

Dock a compound library against a target protein with rDock and validate the poses generated against a reference fragment usi...
SDF Protein-ligand complex Virtual screening Position-specific scoring matrix Deep Docking Galaxy Open Babel RDKit SuCOS WorkflowHub Protein binding sites
Free
cheminformatics-filter-results
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Cheminformatics - Filter results
public

public

This workflow combines SDF files from all fragments into a single dataset and filters to include only the lowest (best) scori...
SDF Galaxy WorkflowHub Cheminformatics
Free
cheminformatics-sucos-scoring
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Cheminformatics - SuCOS scoring
public

public

This workflow generates binding scores that correlate well with binding affinities using an additional tool SuCOS Max, develo...
SDF Galaxy SuCOS WorkflowHub Cheminformatics
Free