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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 -
A Blueprint for High Affinity SARS-CoV-2 Mpro Inhibitors from Activity-Based Compound Library Screening Guided by Analysis of Protein Dynamics2021 ACS Pharmacology & Translational Science article Computer Science Computational Drug Discovery Methods Open access
Jonas Goßen, Simone Albani, Anton Hanke, Benjamin Philipp Joseph, Cathrine C. Bergh, Maria Kuzikov, +14 more
62citations -
Annotation of Allosteric Compounds to Enhance Bioactivity Modeling for Class A GPCRs2020 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods Open access
Lindsey Burggraaff, Amber van Veen, Chi Chung Lam, Herman van Vlijmen, Adriaan P. IJzerman, Gerard J. P. van Westen
10citations -
Anticancer Potential of Colebrookea oppositifolia Flower Extract Against Breast and Prostate Cancer: An Integrated LC-MS, Network Pharmacology, Molecular Dynamics, PCA, and MM-GBSA Approach
Ranbir Yadav, Fatima Iftikhar Shah, Asad Abbas, Ralf Weiskirchen, Prabhat Jha, Anita Tiwari, +5 more
0citations -
Structure-Based Discovery of Mouse Trace Amine-Associated Receptor 5 Antagonists2023 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods Open access
Alessandro Nicoli, Verena Weber, Carlotta Bon, Alexandra Steuer, Stefano Gustincich, Raul R. Gainetdinov, +3 more
7citations -
Designed nanomolar small-molecule inhibitors of Ena/VASP EVH1 interaction impair invasion and extravasation of breast cancer cells2020 Proceedings of the National Academy of Sciences article Computer Science Computational Drug Discovery Methods Open access cited by 2 patents
Matthias Barone, Slim Chiha, Jiang Ren, Dominik Albat, Arne Soicke, Stephan Dohmen, +16 more
38citations -
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
10citations -
Combining AlphaFold with Focused Virtual Library Design in the Development of Novel CCR2 and CCR5 Antagonists2025 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods Open access
Khaled Essa, Kian Noorman van der Dussen, Yao Yao, Bente T.M. Bleijs, Natalia V. Ortiz Zacarı́as, Laura H. Heitman, +4 more
1citations