Drug Discovery Maps, a Machine Learning Model That Visualizes and Predicts Kinome-Inhibitor Interaction Landscapes. - Antonius P. A. Janssen; Sebastian H. Grimm; Ruud H. M. Wijdeven; Eelke B. Lenselink; Jacques Neefjes; Constant A. A. van Boeckel; Gerard J. P. van Westen; Mario van der Stelt (J. Chem. Inf. Model., 2019)

AlphaFold Meets De Novo Drug Design: Leveraging Structural Protein Information in Multitarget Molecular Generative Models. - Andrius Bernatavicius; Martin Sícho; Antonius P. A. Janssen; Alan Kai Hassen; Mike Preuss; Gerard J. P. van Westen (J. Chem. Inf. Model., 2024)

Docking-Informed Machine Learning for Kinome-wide Affinity Prediction. - Jordy Schifferstein; Andrius Bernatavicius; Antonius P. A. Janssen (J. Chem. Inf. Model., 2024)

Generate what you can make: achieving in-house synthesizability with readily available resources in de novo drug design. - Alan Kai Hassen; Martin Sícho; Yorick J. van Aalst; Mirjam C. W. Huizenga; Darcy N. R. Reynolds; Sohvi Luukkonen; Andrius Bernatavicius; Djork-Arné Clevert; Antonius P. A. Janssen; Gerard J. P. van Westen; Mike Preuss (J. Cheminformatics, 2025)