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Structural Determinants of Mac1 Inhibition: Lessons from Ligand Binding Patterns2026 Zenodo (CERN European Organization for Nuclear Research) article Computer Science Computational Drug Discovery Methods Open access
Verena Weber, Giulia Rossetti, Bernhard Lüscher, Patricia Korn, Sarah Knapp
0citations -
Structural Determinants of Mac1 Inhibition: Lessons from Ligand Binding Patterns2026 Zenodo (CERN European Organization for Nuclear Research) article Computer Science Computational Drug Discovery Methods Open access
Verena Weber, Giulia Rossetti, Bernhard Lüscher, Patricia Korn, Sarah Knapp
0citations -
Prediction of the Extent of Blood–Brain Barrier Transport Using Machine Learning and Integration into the LeiCNS-PK3.0 Model2025 Pharmaceutical Research article Computer Science Computational Drug Discovery Methods Open access
Berfin Gülave, Helle W. van den Maagdenberg, Luke van Boven, Gerard J. P. van Westen, Elizabeth C. M. de Lange, J. G. Coen van Hasselt
8citations -
QSAR-derived affinity fingerprints (part 1): fingerprint construction and modeling performance for similarity searching, bioactivity classification and scaffold hopping2020 Journal of Cheminformatics article Computer Science Computational Drug Discovery Methods Open access
Ctibor Škuta, Isidro Cortés‐Ciriano, Wim Dehaen, Gerard J. P. van Westen, Igor V. Tetko, Andreas Bender, +1 more
50citations -
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 -
MetalDock: an open access docking tool for easy and reproducible docking of metal complexes2023 Zenodo (CERN European Organization for Nuclear Research) article Computer Science Computational Drug Discovery Methods Open access
Matthijs L. A. Hakkennes, Francesco Buda, Sylvestre A. Bonnet
0citations -
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 -
Multimap Targeted Free Energy Estimation: A Mechanical Embedding QM/MM Scheme For Protein-Ligand Affinities2026 Zenodo (CERN European Organization for Nuclear Research) article Computer Science Computational Drug Discovery Methods Open access
Jacques Gay, Andrea Rizzi, Shina Caroline Lynn Kamerlin, Davide Mandelli, Paolo Carloni
0citations -
Computational Characterization of Membrane Proteins as Anticancer Targets: Current Challenges and Opportunities2024 International Journal of Molecular Sciences article Computer Science Computational Drug Discovery Methods Open access
Marina Gorostiola González, Willem Jespers, Adriaan P. IJzerman, Laura H. Heitman, Gerard J. P. van Westen
3citations -
Atom-anchored LLMs speak Chemistry: A Retrosynthesis Demonstration2025 arXiv (Cornell University) preprint Computer Science Computational Drug Discovery Methods Open access
Alan Kai Hassen, Andrius Bernatavicius, Antonius P. A. Janssen, Mike Preuß, Gerard J. P. van Westen, Djork-Arné Clevert
0citations -
DeepMed: A unified, modular pipeline for end-to-end deep learning in computational pathology2021 bioRxiv (Cold Spring Harbor Laboratory) preprint Computer Science AI in cancer detection Open access
Marko van Treeck, Didem Çifçi, Narmin Ghaffari Laleh, Oliver Lester Saldanha, Chiara Maria Lavinia Loeffler, Katherine Jane Hewitt, +9 more
13citations