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 ...
A workflow and associated files for use in SEEK's tests
Creator: Finn Bacall
Submitter: Finn Bacall
CWL version of the mdlist.cwl workflow for HPC. This performs a system setup and runs a molecular dynamics simulation on the structure passed to this workflow. This workflow uses the mdgather.cwl sub-workflow to gather the outputs together to return these. To work with more than one structure this workflow can be called from either the mdlaunch.cwl workflow, or the mdlaunchmutate.cwl workflow. These use scatter for parallelising the workflow. mdlaunch.cwl operates on a list of individual ...
Type: Common Workflow Language
Submitter: Douglas Lowe