On the Reliability of AI Methods in Drug Discovery: Evaluation of Boltz-2 for Structure and Binding Affinity Prediction

A comprehensive evaluation of Boltz-2, an AI-based drug discovery tool, reveals significant limitations in predicting protein-ligand binding structures and affinities. The study found only weak correlations with physics-based methods and concluded that while useful for initial screening, Boltz-2 lacks the precision required for reliable drug lead identification.