Workflow Type: Python

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 3 (latest) Created 14th Apr 2023 at 09:24 by Genís Bayarri

Update to BioBB 4.0.*

Frozen Version-3 df9055f

Version 2 Created 22nd Nov 2022 at 10:10 by Genís Bayarri

No revision comments

Frozen Version-2 c320cdd

Version 1 (earliest) Created 17th Mar 2022 at 10:16 by Genís Bayarri

Initial commit

Frozen Version-1 8a6aa30
help Creators and Submitter
Hospital, A., & Bayarri, G. (2023). Python Protein-ligand Docking tutorial (Fpocket). WorkflowHub.

Views: 2111   Downloads: 337

Created: 17th Mar 2022 at 10:16

Last updated: 14th Apr 2023 at 09:24

help Tags

This item has not yet been tagged.

help Attributions


Total size: 389 KB
Powered by
Copyright © 2008 - 2024 The University of Manchester and HITS gGmbH