Highlights from the “Role of MD in drug discovery” workshop
The latest event of the MDDB project was held in Montelino, Umbria, Italy, from September 29 to October 1, 2025. The workshop brought together 35 onsite and 33 online participants to explore the evolving role of molecular dynamics (MD) in drug discovery. This gathering showcased state-of-the-art simulation techniques for studying complex biomolecular systems, with a particular focus on challenges such as target flexibility, allosteric modulation, and binding dynamics, areas where MD continues to expand the frontiers of pharmaceutical innovation. The programme included 18 invited speakers and featured a comprehensive view of the current MD landscape, including scientific insight, technological innovation, and infrastructure development. Key topics included:
- Non-equilibrium simulations, enhanced sampling, and free energy calculations applied to biomolecular systems.
- Applications in understanding drug resistance, mapping allosteric signalling pathways, identifying promising hits, and investigating viral infection mechanisms.
- Emerging infrastructures from the UK and expansive datasets like LIGATE, AB-DB, and DynaRepo (the first MDDB node in France), large-scale MD-driven drug discovery projects.
Artificial intelligence featured prominently across sessions, with numerous presentations on deep learning models and predictors. Techniques such as autoencoders for collective variable identification illustrated how AI is transforming MD workflows, from unbiased simulations to binding site detection and affinity estimation.
A keynote address from a Sanofi Pharmaceuticals representative provided a powerful real-world perspective, linking the scientific and technological themes of the event to practical applications in modern drug discovery.
Beyond the science, the workshop was enriched by its extraordinary location, perched atop a mountain in the heart of Umbria. Participants enjoyed a hands-on olive oil demonstration, pressing fresh olives and savoring the result with toasted bread and garlic. It was a perfect blend of intellectual exchange, cultural immersion, and community building.
We would like to extend our heartfelt thanks to Prof. Gabriele Cruciani for graciously hosting the event in the beautiful setting of Montelino. We are also grateful to CECAM for their support in organizing the workshop. Finally, we thank all participants, both onsite and online, for their insightful contributions and active engagement, which were instrumental in making the event a success.
