Guidelines for evaluating structure-based methods for protein–ligand binding prediction

Nature Machine Intelligence, Published online: 23 October 2026; doi:10.1038/s42256-026-01331-8 Ballester and Tran-Nguyen advocate for transparency in data, code and experimental procedures in the evaluation of protein–ligand predictions. They discuss good practices for preventing data leakage and bias, enabling fair, reproducible and meaningful comparisons across different scoring methods.