Integrated Machine Learning and Structure-Based Virtual Screening Identify Osimertinib as a TNIK Inhibitor for Idiopathic Pulmonary Fibrosis

The initial structures used for molecular dynamics simulations, including the receptor–ligand complexes in PDB format and the corresponding parameter files are available. The datasets and scripts used for training and validating the machine learning models, including molecular fingerprints generation and model evaluation workflows, are available.