Computer-aided drug design (CADD) has become a key tool in modern drug discovery, significantly accelerating development while reducing costs. Recent advancements in CADD integrate various computational approaches, combining physics-based modeling with emerging artificial intelligence (AI) technologies. I will illustrate how atomic-level simulations have played a key role in identifying new drug candidates for diseases with major socio-economic impact, while advancements in AI, driven by increasing data availability and continuous model refinement, are unlocking new possibilities for predicting therapeutic target structures, analyzing molecular properties, and designing novel molecules.
04 giugno 2025