The Isomorphic Labs Drug Design Engine unlocks a new frontier beyond AlphaFold - Isomorphic Labs
Isomorphic Labs introduced the IsoDDE, a drug design engine that surpasses AlphaFold 3's accuracy in structure prediction and binding affinity estimation.Summary
Isomorphic Labs announced the Isomorphic Labs Drug Design Engine (IsoDDE), a unified computational drug-design system that represents a significant advancement beyond AlphaFold 3 (AF3) in predictive accuracy and capability.
The IsoDDE demonstrates a major step-change in generalizing structure prediction to novel systems, more than doubling AF3's accuracy on challenging protein-ligand structure prediction benchmarks, including complex events like induced fits and cryptic pocket opening. Furthermore, it achieves a step change in modeling complex biologics, outperforming AF3 by 2.3x in high-fidelity antibody-antigen interface prediction.
Crucially, IsoDDE sets a new gold standard for binding affinity prediction, exceeding deep-learning methods and even surpassing physics-based approaches while operating at a fraction of the time and cost. It also possesses the novel capability to identify potential ligandable pockets on target proteins using only the amino acid sequence, as demonstrated by successfully predicting a recently discovered cryptic binding pocket on cereblon, accelerating the rational design of new medicines.
(Source：Isomorphiclabs)