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P. Coveney

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Open access Jul 2026

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

An extensive evaluation of Boltz-2 using two large-scale data sets shows that Boltz-2 lacks the energetic resolution required for lead identification, highlighting the necessity of employing physics-based methods for the reliability and refinement of AI-derived models.

S. Wan, Xibei Zhang, Xiao Xue et al. · 1 citation