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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 -
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 -
Mechanistic Interpretability of Antibody Language Models Using SAEs2025 arXiv (Cornell University) preprint Computer Science Explainable Artificial Intelligence (XAI) Open access
Oliver M. Turnbull, Anisha Parsan, Nithin Parsan, John Jeongseok Yang, Anna L. Beukenhorst, Charlotte Mary Deane
0citations -
Accompanying data - Papyrus - A large scale curated dataset aimed at bioactivity predictions2022 Zenodo (CERN European Organization for Nuclear Research) dataset Computer Science Computational Drug Discovery Methods Open access
Olivier J. M. Béquignon, Brandon J. Bongers, Willem Jespers, Adriaan P. IJzerman, Bob van de Water, Gerard J. P. van Westen
3citations -
Accompanying data - Papyrus - A large scale curated dataset aimed at bioactivity predictions2022 Zenodo (CERN European Organization for Nuclear Research) dataset Computer Science Computational Drug Discovery Methods Open access
Olivier J. M. Béquignon, Brandon J. Bongers, Willem Jespers, Adriaan P. IJzerman, Bob van de Water, Gerard J. P. van Westen
0citations -
Accompanying data - Papyrus - A large scale curated dataset aimed at bioactivity predictions2024 Zenodo (CERN European Organization for Nuclear Research) dataset Computer Science Computational Drug Discovery Methods Open access
Olivier J. M. Béquignon, Brandon J. Bongers, Willem Jespers, Adriaan P. IJzerman, Bob van de Water, Gerard J. P. van Westen
0citations -
Expediting hit-to-lead progression in drug discovery through reaction prediction and multi-dimensional optimization2025 Nature Communications article Computer Science Computational Drug Discovery Methods Open access
David F. Nippa, Kenneth Atz, Yannick Stenzhorn, Alex T. Müller, Andreas Tosstorff, Jörg Benz, +17 more
9citations -
Reproducibility Archive for Explainable Machine Learning Integrating Quantum Mechanical Descriptors and Matched Molecular Pair Analysis for Scaffold-Generalizable Discovery of Soluble Epoxide Hydrolase Inhibitors.2026 Zenodo (CERN European Organization for Nuclear Research) dataset Computer Science Computational Drug Discovery Methods Open access
Dileep Kumar, Ajwin Joseph Martin, Maria Grishina, Mohd Shahbaaz
0citations -
Reproducibility Archive for Explainable Machine Learning Integrating Quantum Mechanical Descriptors and Matched Molecular Pair Analysis for Scaffold-Generalizable Discovery of Soluble Epoxide Hydrolase Inhibitors.2026 Zenodo (CERN European Organization for Nuclear Research) dataset Computer Science Computational Drug Discovery Methods Open access
Dileep Kumar, Ajwin Joseph Martin, Maria Grishina, Mohd Shahbaaz
0citations