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 .