The KLIFS database is a rich resource for datasets focused on kinase pockets, ranging from annotated pockets and ligand interaction patterns in experimental PDB structures to ligand bioactivity values from the ChEMBL database.
With OpenCADD-KLIFS, we now add a Python solution for easy and quick integration of KLIFS datasets into Python-based pipelines. The setup and usage is straight-forward!
- Install the
conda-forgeand activate the environment:
mamba create -n opencadd opencadd conda activate opencadd
- Set up a KLIFS session:
from opencadd.databases.klifs import setup_remote session = setup_remote()
- All KLIFS resources are now at your fingertips. For example, you can fetch the metadata to all KLIFS-deposited kinases or kinase structures:
This Python package was developed in the Volkamer Lab by Dominique Sydow, Jaime Rodríguez-Guerra, and Andrea Volkamer. Special thanks to Albert Kooistra for his work on the KLIFS database and his support with questions we encountered during the developement of OpenCADD-KLIFS.