NOTE: This notebook is work in progress. We plan to include parts of this notebook in the new round of talktorials on structural bioinformatics for the TeachOpenCADD platform.
We have extended this notebook a bit on the main TeachOpenCADD platform (still in a PR but will be merged soon):
- Binding site detection: https://github.com/volkamerlab/teachopencadd/tree/t011-base/teachopencadd/talktorials/T014_binding_site_detection
- Query the KLIFS database: https://github.com/volkamerlab/teachopencadd/tree/t011-base/teachopencadd/talktorials/T012_query_klifs
Notebook on binding site detection for kinases:
- Detect binding site using DoGSiteScorer
- Choose the detected pocket with the best DrugScore
- Compare pocket residues with KLIFS pocket residues
Volkamer Lab
Abishek Laxmanan Ravi Shankar, supervised by Dominique Sydow