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Computational Drug Discovery Methods Sign in to save
Papers per year
Papers 267
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Integrating Pharmacokinetics and Quantitative Systems Pharmacology Approaches in Generative Drug Design2025 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods Open access
Helle W. van den Maagdenberg, Jikke de Mol van Otterloo, J. G. Coen van Hasselt, Piet H. van der Graaf, Gerard J. P. van Westen
12citations -
Solvation Free Energies of Anions: From Curated Reference Data to Predictive Models2025 Journal of the American Chemical Society article Computer Science Computational Drug Discovery Methods Open access
Thomas Nevolianis, Jonathan Wenyuan Zheng, Simon Müller, Matthias Baumann, Sofja Tshepelevitsh, Ivari Kaljurand, +4 more
11citations -
Mechanism Research of Chonglou as a Pain Killer by Network Pharmacology2021 World Journal of Traditional Chinese Medicine article Computer Science Computational Drug Discovery Methods Open access
Yu‐Tong Liu, Yongli Situ, Tingting Zhao, Hekun Zeng, Shang-Dong Liang, Günther Schmalzing, +4 more
10citations -
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 -
Application of quantum-inspired generative models to small molecular datasets2023 IEEE International Conference on Quantum Computing and Engineering (QCE) conference-paper Computer Science Computational Drug Discovery Methods Open access
Charles Moussa, Hao Wang, Mauricio Araya‐Polo, Thomas Bäck, Vedran Dunjko
9citations -
Predicting clinical drug response from model systems by non-linear subspace-based transfer learning2020 bioRxiv (Cold Spring Harbor Laboratory) preprint Computer Science Computational Drug Discovery Methods Open access
Soufiane M. C. Mourragui, Marco Loog, Daniël J. Vis, Kat S Moore, Anna G. Manjón, Mark A. van de Wiel, +2 more
9citations -
Predictions of the Poses and Affinity of a Ligand over the Entire Surface of a NEET Protein: The Case of Human MitoNEET2023 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods Open access
Ke Zuo, Riccardo Capelli, Giulia Rossetti, Rachel Nechushtai, Paolo Carloni
8citations -
Proteochemometric Modeling Identifies Chemically Diverse Norepinephrine Transporter Inhibitors2023 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods Open access
Brandon J. Bongers, Hubert J. Sijben, Peter B. R. Hartog, Andrey Tarnovskiy, Adriaan P. IJzerman, Laura H. Heitman, +1 more
8citations -
Combining Bayesian and Evidential Uncertainty Quantification for Improved Bioactivity Modeling2025 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods Open access
Kajetan Schweighofer, Natalia Dyubankova, Gerard J. P. van Westen, Herman van Vlijmen
8citations -
Local depletion of large molecule drugs due to target binding in tissue interstitial space2024 CPT Pharmacometrics & Systems Pharmacology article Computer Science Computational Drug Discovery Methods Open access
Tatiana Zasedateleva, Stephan Schaller, Elizabeth C. M. de Lange, Wilhelmus E. A. de Witte
8citations -
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
8citations -
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
Most active Aachen authors
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Gerard J. P. van Westen 6,624 citations overall80 papers
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Willem Jespers 1,899 citations overall32 papers
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Giulia Rossetti 3,028 citations overall27 papers
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Adriaan P. IJzerman 28,835 citations overall25 papers
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Olivier J. M. Béquignon 272 citations overall20 papers
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Paolo Carloni 15,200 citations overall19 papers
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Martin Šícho 902 citations overall16 papers
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Laura H. Heitman 7,065 citations overall15 papers
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Mike Preuß 8,407 citations overall14 papers
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Linde Schoenmaker 1,732 citations overall14 papers
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Jan G. Rittig 770 citations overall14 papers
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Alan Kai Hassen 154 citations overall14 papers
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Alexander Mitsos 10,876 citations overall13 papers
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Remco L. van den Broek 88 citations overall13 papers
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Marina Gorostiola González 634 citations overall12 papers