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Computational Drug Discovery Methods Sign in to save
Papers per year
Papers 267
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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 -
In Search of Beautiful Molecules: A Perspective on Generative Modeling for Drug Design2025 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods Open access
Remco L. van den Broek, Shivam Patel, Gerard J. P. van Westen, Willem Jespers, Woody Sherman
37citations -
Systematic evaluation of high-throughput PBK modelling strategies for the prediction of intravenous and oral pharmacokinetics in humans2024 Archives of Toxicology article Computer Science Computational Drug Discovery Methods Open access
René Geci, Domenico Gadaleta, Marina García de Lomana, Rita Ortega-Vallbona, Erika Colombo, Eva Serrano‐Candelas, +3 more
33citations -
QSPRpred: a Flexible Open-Source Quantitative Structure-Property Relationship Modelling Tool2024 Journal of Cheminformatics article Computer Science Computational Drug Discovery Methods Open access
Helle W. van den Maagdenberg, Martin Šícho, David Alencar Araripe, Sohvi Luukkonen, Linde Schoenmaker, Michiel Jespers, +7 more
29citations -
Enhanced Sampling Approach to the Induced-Fit Docking Problem in Protein–Ligand Binding: The Case of Mono-ADP-Ribosylation Hydrolase Inhibitors2021 Journal of Chemical Theory and Computation article Computer Science Computational Drug Discovery Methods Open access
Qianqian Zhao, Riccardo Capelli, Paolo Carloni, Bernhard Lüscher, Jinyu Li, Giulia Rossetti
28citations -
TUCAN: A molecular identifier and descriptor applicable to the whole periodic table from hydrogen to oganesson2022 Journal of Cheminformatics article Computer Science Computational Drug Discovery Methods Open access
Jan C. Brammer, Gerd Blanke, Claudia Kellner, Alexander Hoffmann, Sonja Herres‐Pawlis, Ulrich Schatzschneider
27citations -
Multiscale interactome analysis coupled with off-target drug predictions reveals drug repurposing candidates for human coronavirus disease2021 Scientific Reports article Computer Science Computational Drug Discovery Methods Open access cited by 1 patent
Michael G. Sugiyama, Haotian Cui, Dar’ya S. Redka, Mehran Karimzadeh, Edurne Rujas, Hassaan Maan, +16 more
27citations -
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 -
Identification of mitochondrial toxicants by combined in silico and in vitro studies – A structure-based view on the adverse outcome pathway2020 Computational Toxicology article Computer Science Computational Drug Discovery Methods Open access
Florentina Troger, Johannes Delp, Melina Funke, Wanda van der Stel, Claire Colas, Marcel Leist, +2 more
22citations -
Toward Assay-Aware Bioactivity Model(er)s: Getting a Grip on Biological Context2025 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods Open access
Linde Schoenmaker, Enzo G. Sastrokarijo, Laura H. Heitman, Joost B. Beltman, Willem Jespers, Gerard J. P. van Westen
21citations
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