Jupyter Notebook Protein-ligand Docking tutorial (Cluster90)
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).
- (c) 2015-2022 Barcelona Supercomputing Center
- (c) 2015-2022 Institute for Research in Biomedicine
Licensed under the Apache License 2.0, see the file LICENSE for details.
Version 4 (latest) Created 14th Apr 2023 at 09:09 by Genís Bayarri
Update to BioBB 4.0.*
Version 3 Created 15th Sep 2022 at 12:15 by Genís Bayarri
Update to BioBB 3.8.*. taken from Git commit 9b31005
Version 2 Created 29th Jun 2021 at 10:06 by Genís Bayarri
Updated to BioBB 3.6.0. Taken from Git commit 1dbc7fe
Version 1 (earliest) Created 28th Jun 2021 at 11:30 by Genís Bayarri
Initial commit. Taken from Git commit 04b4cee
Created: 28th Jun 2021 at 11:30
Last updated: 14th Apr 2023 at 09:09