Predicting pKa Using a Combination of Semi-Empirical Quantum Mechanics and Radial Basis Function Methods. - Peter A. Hunt; Layla Hosseini-Gerami; Tomas Chrien; Jeffrey Plante; David J. Ponting; Matthew D. Segall (J. Chem. Inf. Model., 2020)

Machine Learning Predicts Degree of Aromaticity from Structural Fingerprints. - David J. Ponting; Ruud van Deursen; Martin A. Ott (J. Chem. Inf. Model., 2020)

Predicting reactivity to drug metabolism: beyond P450s - modelling FMOs and UGTs. - Mario Öeren; Peter J. Walton; Peter A. Hunt; David J. Ponting; Matthew D. Segall (J. Comput. Aided Mol. Des., 2021)

Predicting Regioselectivity of Cytosolic Sulfotransferase Metabolism for Drugs. - Mario Öeren; Sylvia C. Kaempf; David J. Ponting; Peter A. Hunt; Matthew D. Segall (J. Chem. Inf. Model., 2023)