Boltz-2: Towards Accurate and Efficient Binding Affinity Prediction.

ABSTRACT: Accurately modeling biomolecular interactions is a central challenge in modern biology. While recent advances, such as AlphaFold3 and Boltz-1, have substantially improved our ability to predict biomolecular complex structures, these models still fall short in predicting binding affinity, a critical property underlying molecular function and therapeutic efficacy. Here, we present Boltz-2, a new structural biology foundation model that exhibits strong performance for both structure and affinity prediction. Boltz-2 introduces controllability features including experimental method conditioning, distance constraints, and multi-chain template integration for structure prediction, and is, to our knowledge, the first AI model to approach the performance of free-energy perturbation (FEP) methods in

SUBMITTER: Passaro S 

PROVIDER: S-EPMC12262699 | biostudies-literature | 2025 Jun

REPOSITORIES: biostudies-literature