Synergizing Structure-Based Modeling with Deep Learning Foundation Models: Discovery of Novel TNIK Inhibitors with Antifibrotic Activity
Abstract
The three-dimensional receptor–ligand complex structures obtained from molecular docking simulations are available in PDB format files, which can be accessed for further visualization and analysis.
Fields of Study & Subjects
Computational Drug Discovery Methods
Protein Degradation and Inhibitors
Protein Structure and Dynamics
Publication details
- Journal / source
- Zenodo (CERN European Organization for Nuclear Research)
- Publication date
- 27 January 2026