EduGym: An Environment Suite for Reinforcement Learning Education. - Thomas M. Moerland; Matthias Müller-Brockhausen; Zhao Yang 003; Andrius Bernatavicius; Koen Ponse; Tom Kouwenhoven; Andreas Sauter; Michiel van der Meer; Bram M. Renting; Aske Plaat (CoRR, 2023)

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)

PMIpred: a physics-informed web server for quantitative protein-membrane interaction prediction. - Niek van Hilten; Nino Verwei; Jeroen Methorst; Carsten Nase; Andrius Bernatavicius; Herre Jelger Risselada (Bioinform., 2024)

QSPRpred: a Flexible Open-Source Quantitative Structure-Property Relationship Modelling Tool. - Helle W. van den Maagdenberg; Martin Sícho; David Alencar Araripe; Sohvi Luukkonen; Linde Schoenmaker; Michiel Jespers; Olivier J. M. Béquignon; Marina Gorostiola González; Remco L. van den Broek; Andrius Bernatavicius; J. G. Coen van Hasselt; Piet H. Van Der Graaf; et al. (J. Cheminformatics, 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)