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A structural machine learning approach for rapid prediction of thermodynamically destabilizing tyrosine phosphorylations2025 Cell Reports Methods article Biochemistry, Genetics and Molecular Biology Machine Learning in Bioinformatics Open access
Jaie C. Woodard, Atena Malemir Chegini, Jian Tian, Rupa Bhowmick, Subramaniam Pennathur, Alireza Mashaghi, +2 more
4citations -
3DDPDs: describing protein dynamics for proteochemometric bioactivity prediction. A case for (mutant) G protein-coupled receptors2023 Journal of Cheminformatics article Computer Science Computational Drug Discovery Methods Open access
Marina Gorostiola González, Remco L. van den Broek, Magdalini Chatzopoulou, Willem Jespers, Adriaan P. IJzerman, Laura H. Heitman, +1 more
6citations -
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 -
Navigating the complexities of docking tools with nicotinic receptors and acetylcholine binding proteins in the realm of neonicotinoids2024 Ecotoxicology and Environmental Safety article Computer Science Computational Drug Discovery Methods Open access
Zakaria Bouchouireb, Damien Olivier‐Jimenez, Titouan Jaunet‐Lahary, Steeve Hervé Thany, Jean‐Yves Le Questel
14citations -
Ensemble-based uncertainty quantification of virtual measurements in multi-stage battery production in relation to measurement uncertainty2026 tm - Technisches Messen article Physics and Astronomy Scientific Measurement and Uncertainty Evaluation
Lukas Krebs, Meike Huber, Amon Göppert, Robert Heinrich Schmitt
0citations -
Nanodesigner: resolving the complex-CDR interdependency with iterative refinement2025 Journal of Cheminformatics article Immunology and Microbiology Monoclonal and Polyclonal Antibodies Research Open access
Melissa Maria Rios Zertuche, Şenay Kafkas, Dominik Renn, Magnus Rueping, Robert Hoehndorf
6citations -
Tensor Train Optimization for Conformational Sampling of Organic Molecules2025 Journal of Chemical Theory and Computation article Physics and Astronomy Advanced Chemical Physics Studies Open access
Christopher Zurek, Ruslan A. Mallaev, Alexander C. Paul, Nils van Staalduinen, Philipp Pracht, Roman Ellerbrock, +1 more
12citations -
Attitudes towards COVID‐19 vaccination: A comparison between persons with different chronicity of pre‐pandemic depressive, anxiety or obsessive–compulsive disorders2022 Acta Psychiatrica Scandinavica article Social Sciences Vaccine Coverage and Hesitancy Open access
Kuan‐Yu Pan, Almar A. L. Kok, Brenda W.J.H. Penninx, Erik J. Giltay
8citations -
Predicted Adsorption Affinity for Enteric Microbial Metabolites to Metal and Carbon Nanomaterials2022 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods Open access
Bregje W. Brinkmann, Ankush Singhal, G. J. A. Sevink, Lisette Neeft, Martina G. Vijver, Willie J.G.M. Peijnenburg
7citations