Molecular dynamics simulations further supported the stability of the TEAD4-ligand complex, indicating compact structural behaviour and thermodynamically favourable conformational states.<h4>Discussion</h4>Overall, this work demonstrates that coupling GAN based molecular augmentation with XGBoost classification and molecular simulations provides a scalable strategy for identifying biologically meaningful TEAD4 modulators, supporting TEAD4 targeted drug discovery across liver diseases. The gene discussed is TEAD4; the disease is liver disorder.