This tutorial aims to illustrate the process of protein-ligand docking, step by step, using the BioExcel Building Blocks library (biobb). The particular example used is 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), a small molecule kinase inhibitor used to treat certain types of cancer.
Workflow engine is a jupyter notebook. It can be run in binder, following the link given, or locally. Biobb modules used are: biobb_io, biobb_structure_utils, biobb_chemistry, biobb_vs. Auxiliar libraries used are: nb_conda_kernels, nglview, ipywidgets. Environment can be setup using the included environment.yml file.
Created: 25th Jun 2021 at 17:03
Last used: 30th Sep 2022 at 09:35