Google's AI drug discovery spinoff Isomorphic Labs claims major leap beyond AlphaFold 3

Isomorphic Labs, Google DeepMind's AI medicine startup, has unveiled a new system called "Isomorphic Labs Drug Design Engine" (IsoDDE) that it says outperforms AlphaFold 3. According to the company, IsoDDE doubles AlphaFold 3's accuracy when predicting protein-ligand structures that differ significantly from the training data (see left graph below).

Beyond structure prediction, IsoDDE can identify previously unknown docking sites on proteins in seconds based solely on their blueprint, with accuracy that Isomorphic Labs says approaches that of lab experiments. Isomorphic Labs also claims the system can estimate how strongly a drug binds to its target at a fraction of the time and cost of traditional methods. These capabilities could uncover new starting points for active compounds and speed up computational screening.

Isomorphic Labs says it already uses IsoDDE daily in its own research programs to develop new drug candidates. Details are available in the company's technical report.