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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 2 (latest) Created 29th Jun 2021 at 10:06 by Genís Bayarri

Updated to BioBB 3.6.0. Taken from Git commit 1dbc7fe


Open master 42c30d0

Version 1 (earliest) Created 28th Jun 2021 at 11:30 by Genís Bayarri

Initial commit. Taken from Git commit 04b4cee


Frozen master bc62e24
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Citation
Lowe, D., Bayarri, G., & Hospital, A. (2021). Protein-ligand Docking tutorial using BioExcel Building Blocks (biobb) (jupyter notebook). WorkflowHub. https://doi.org/10.48546/WORKFLOWHUB.WORKFLOW.127.2
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Views: 953   Downloads: 10

Created: 28th Jun 2021 at 11:30

Last updated: 17th Mar 2022 at 10:10

Last used: 26th Jun 2022 at 05:35

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