Isomorphic Labs describes its drug design engine, reporting double AlphaFold 3's accuracy on a protein-ligand benchmark

Isomorphic Labs/Drug design engine and pipeline

Isomorphic Labs described IsoDDE, its drug design engine, which more than doubles AlphaFold 3's accuracy on a hard protein-ligand structure benchmark, is 2.3x better on novel antibody-antigen predictions, and predicts binding affinity more accurately than physics-based simulation at a fraction of the cost. The engine can also identify druggable pockets from amino acid sequence alone in seconds.

• IsoDDE more than doubles AlphaFold 3's accuracy on Runs N' Poses protein-ligand benchmark
• 2.3x better than AlphaFold 3 and 19.8x better than Boltz-2 on novel antibody-antigen interactions in high-fidelity regime
• Binding affinity predictions surpass physics-based FEP methods; requires no experimental crystal structures
• Can identify ligandable pockets from sequence alone in seconds, enabling faster drug discovery