Isomorphic Labs, the Google DeepMind spinout, has developed the Isomorphic Drug Design Engine (IsoDDE) to address limitations of AlphaFold in drug discovery. While AlphaFold revolutionized protein structure prediction, it struggles with novel protein pockets distant from its training data. IsoDDE goes further by predicting cryptic pockets (hidden binding sites that only open with the right molecule), binding affinity, and interactions across multiple therapeutic modalities including small molecules, antibodies, and peptides. A key validation involved correctly predicting a never-before-observed cryptic pocket on the cereblon protein, matching a January 2025 Nature paper. The company has raised $2.1B and partnered with Novartis and Eli Lilly, and sees agentic AI workflows as the future of automated drug discovery.
