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Quantitative systems toxicology: modelling to mechanistically understand and predict drug safety2025 Nature Reviews Drug Discovery review Computer Science Computational Drug Discovery Methods Open access
Christopher E. Goldring, Giusy Russomanno, Carmen Pin, Panuwat Trairatphisan, Kylie A. Beattie, Ciaran P. Fisher, +36 more
21citations -
The Bigger Fish: A Comparison of Meta-Learning QSAR Models on Low-Resourced Aquatic Toxicity Regression Tasks2023 Environmental Science & Technology article Computer Science Computational Drug Discovery Methods Open access
Thalea Schlender, Markus Viljanen, Jan N. van Rijn, Felix Mohr, Willie J.G.M. Peijnenburg, Holger H. Hoos, +2 more
43citations -
Bridging chemical structure and genetic similarity: A Bio-QSAR model for cross-species toxicity predictions2026 Ecotoxicology and Environmental Safety article Computer Science Computational Drug Discovery Methods Open access
Mirko Forastiere, Martina G. Vijver, Leo Posthuma, Marco D. Visser
0citations -
MultiGML: Multimodal Graph Machine Learning for Prediction of Adverse Drug Events2022 bioRxiv (Cold Spring Harbor Laboratory) preprint Computer Science Computational Drug Discovery Methods Open access
Sophia Krix, Lauren Nicole DeLong, Sumit Madan, Daniel Domingo‐Fernándéz, Ashar Ahmad, Sheraz Gul, +2 more
3citations -
DrugEx v2: de novo design of drug molecules by Pareto-based multi-objective reinforcement learning in polypharmacology2021 Journal of Cheminformatics article Computer Science Computational Drug Discovery Methods Open access cited by 1 patent
Xuhan Liu, Kai Ye, Herman van Vlijmen, Michael Emmerich, Adriaan P. IJzerman, Gerard J. P. van Westen
118citations -
In Search of Beautiful Molecules: A Perspective on Generative Modeling for Drug Design2025 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods Open access
Remco L. van den Broek, Shivam Patel, Gerard J. P. van Westen, Willem Jespers, Woody Sherman
37citations -
Identification of mitochondrial toxicants by combined in silico and in vitro studies – A structure-based view on the adverse outcome pathway2020 Computational Toxicology article Computer Science Computational Drug Discovery Methods Open access
Florentina Troger, Johannes Delp, Melina Funke, Wanda van der Stel, Claire Colas, Marcel Leist, +2 more
22citations -
Collaborative SAR Modeling and Prospective In Vitro Validation of Oxidative Stress Activation in Human HepG2 Cells2023 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods Open access
Olivier J. M. Béquignon, José Carlos Gómez-Tamayo, Eelke Bart Lenselink, Steven Wink, Steven W. Hiemstra, Chi Chung Lam, +6 more
3citations -
Identifying Novel Inhibitors for Hepatic Organic Anion Transporting Polypeptides by Machine Learning-Based Virtual Screening2022 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods Open access
Alzbeta Tuerkova, Brandon J. Bongers, Ulf Norinder, Orsolya Ungvári, Virág Székely, Andrey Tarnovskiy, +4 more
24citations -
A broad kinase inhibitor library live cell imaging screen using liver, kidney and cardiac hiPSC-ICAM1-eGFP reporter lineages identifies liabilities for TNFα pathway modulation2025 Archives of Toxicology article Computer Science Computational Drug Discovery Methods Open access
Matthijs Vlasveld, Linda van den Berk, Janet Piñero, Palle Steen Helmke, Gerhard Franz Ecker, Rob Van Rossom, +5 more
1citations -
Large-Scale Modeling of Sparse Protein Kinase Activity Data2023 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods Open access
Sohvi Luukkonen, Erik Meijer, Giovanni A. Tricarico, Johan Hofmans, Pieter F. W. Stouten, Gerard J. P. van Westen, +1 more
14citations -
Systematic evaluation of high-throughput PBK modelling strategies for the prediction of intravenous and oral pharmacokinetics in humans2024 Archives of Toxicology article Computer Science Computational Drug Discovery Methods Open access
René Geci, Domenico Gadaleta, Marina García de Lomana, Rita Ortega-Vallbona, Erika Colombo, Eva Serrano‐Candelas, +3 more
33citations -
Evaluating chemical similarity as a measure to identify potential substances of very high concern2020 Regulatory Toxicology and Pharmacology article Computer Science Computational Drug Discovery Methods Open access
Pim N.H. Wassenaar, Emiel Rorije, Martina G. Vijver, Willie J.G.M. Peijnenburg
19citations