Isomorphic Labs unveiled the Drug Design Engine (IsoDDE), a computational system aimed at expanding AI small-molecule discovery beyond structure-only predictions. The company says IsoDDE more than doubles AlphaFold 3 accuracy on a protein–ligand generalization benchmark, can predict small-molecule binding affinities faster than physics-based approaches, and identifies novel binding pockets using amino-acid sequence input. Isomorphic Labs positions IsoDDE as a scalable platform to generalize across unseen biological systems and biochemical properties—an effort to close the gap from structure modeling to actionable rational drug design. The announcement follows the company’s release of AlphaFold 3 in 2024 with Google DeepMind.