BioengineeringJournal of CheminformaticsPeer-reviewed
Predicting Inhibitors of OATP1B1 via Heterogeneous OATP-Ligand Interaction Graph Neural Network (HOLIgraph)
Mehrsa Mardikoraem, Joelle N. Eaves, Theodore Belecciu…·Daniel R. Woldring
This paper introduces HOLIgraph, a graph neural network model that predicts OATP1B1 inhibitors by integrating ligand features and protein-ligand interactions, achieving over 90% balanced accuracy.
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