Docker Protein-ligand Docking tutorial (Fpocket)
Version 1

Workflow Type: Docker
Stable

Protein-ligand Docking tutorials using BioExcel Building Blocks (biobb)

This tutorials aim to illustrate the process of protein-ligand docking, step by step, using the BioExcel Building Blocks library (biobb). The particular examples used are based on the Mitogen-activated protein kinase 14 (p38-α) protein (PDB code 3HEC), a well-known Protein Kinase enzyme, in complex with the FDA-approved Imatinib (PDB Ligand code STI, DrugBank Ligand Code DB00619) and Dasatinib (PDB Ligand code 1N1, DrugBank Ligand Code DB01254), small kinase inhibitors molecules used to treat certain types of cancer.

The tutorials will guide you through the process of identifying the active site cavity (pocket) without previous knowledge, and the final prediction of the protein-ligand complex.


Copyright & Licensing

This software has been developed in the MMB group at the BSC & IRB for the European BioExcel, funded by the European Commission (EU H2020 823830, EU H2020 675728).

Licensed under the Apache License 2.0, see the file LICENSE for details.

Version History

Version 1 (earliest) Created 22nd Apr 2024 at 12:19 by Genís Bayarri

Initial commit


Frozen Version-1 6c722fa
help Creators and Submitter
Citation
Hospital, A., & Bayarri, G. (2024). Docker Protein-ligand Docking tutorial (Fpocket). WorkflowHub. https://doi.org/10.48546/WORKFLOWHUB.WORKFLOW.830.1
Activity

Views: 918   Downloads: 349

Created: 22nd Apr 2024 at 12:19

help Tags

This item has not yet been tagged.

help Attributions

None

Total size: 386 KB
Powered by
(v.1.16.0-main)
Copyright © 2008 - 2024 The University of Manchester and HITS gGmbH