Predicting Inhibitors of OATP1B1 via Heterogeneous OATP-Ligand Interaction Graph Neural Network (HOLIgraph)
Mehrsa Mardikoraem, Joelle N. Eaves, Theodore Belecciu, Nathaniel Pascual, Alexander Aljets, Bruno Hagenbuch, Erik M. Shapiro, Benjamin J. Orlando, 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.
Journal of Cheminformatics · May 5, 2025Peer-reviewedBioengineering