Leak Proof PDBBind: A Reorganized Data Set of Protein–Ligand Complexes for More Generalizable Binding Affinity Prediction

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journal：The Journal of Physical Chemistry B

Authors：Jie Li; Xingyi Guan; Oufan Zhang; Kunyang Sun; Yingze Wang; Dorian Bagni; Teresa Head-Gordon

Published date：2026-1-15

DOI：10.1021/acs.jpcb.5c08598

PDF link：https://pubs.acs.org/doi/pdf/10.1021/acs.jpcb.5c08598

Article link：https://doi.org/10.1021/acs.jpcb.5c08598

Article Source：American Chemical Society (ACS)。

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[ACS] Leak Proof PDBBind: A Reorganized Data Set of Protein–Ligand Complexes for More Generalizable Binding Affinity Prediction