Prioritizing Virtual Screening with Interpretable Interaction Fingerprints. - Alexandre V. Fassio; Laura Shub; Luca Ponzoni; Jessica McKinley; Matthew J. O'Meara; Rafaela Salgado Ferreira; Michael J. Keiser; Raquel Cardoso de Melo Minardi (J. Chem. Inf. Model., 2022)

Proximity Graph Networks: Predicting Ligand Affinity with Message Passing Neural Networks. - Zachary J. Gale-Day; Laura Shub; Kangway V. Chuang; Michael J. Keiser (J. Chem. Inf. Model., 2024)

Autoparty: Machine Learning-Guided Visual Inspection of Molecular Docking Results. - Laura Shub; Magdalena Korczynska; Duncan F. Muir; Fang-Yu Lin; Brendan W. Hall; Alan M. Mathiowetz; Michael J. Keiser (J. Chem. Inf. Model., 2025)