The 4D Data-Driven Drug Design group develops and applies advanced computational strategies to accelerate the discovery of new therapeutics. Our research integrates physics-based molecular modeling, modern AI and data science, and large-scale high-performance computing to tackle drug discovery challenges that are infeasible with conventional approaches alone.

• High-Performance Computing: We utilize national and EuroHPC resources for ultra-large-scale virtual screening and long-timescale simulations.
• Data-Centric Design: We curate and mine large datasets to benchmark tools and guide decision-making.
• Hybrid Workflows: We merge classical simulation methods with AI and Machine Learning to explore chemical space efficiently.
• Explainable AI: We build tools that provide intuitive, transparent insights for medicinal chemists.

We collaborate closely with experimental partners in academia and industry to validate our models and discover active compounds.

🌐 Website: UEFConnect