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Supaporn Klabklaydee

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#graph neural networks Dataset Open access Oct 2026

Collagen EDC/NHS–gallic Vinardo docking tables, receptors, and HeteroGNN LOLO metrics

Supporting dataset for a nine-ligand EDC/NHS–gallic acid type I collagen crosslinking study that maps non-covalent binding with SMINA/Vinardo docking and evaluates a post-hoc HeteroGNN surrogate under leave-one-ligand-out (LOLO) hold-out. Contents. (i) Collagen docking score tables (~6,156 poses across 76 boxes × 3 pH...

Nattapak Darumas, Supaporn Klabklaydee, Noppakorn Subsa-ard et al. · 0 citations

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