Simple nearest-neighbour analysis meets the accuracy of compound potency predictions using complex machine learning models. - Tiago Janela; Jürgen Bajorath (Nat. Mac. Intell., 2022)

Anatomy of Potency Predictions Focusing on Structural Analogues with Increasing Potency Differences Including Activity Cliffs. - Tiago Janela; Jürgen Bajorath (J. Chem. Inf. Model., 2023)