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Computational Drug Discovery Methods Sign in to save
Papers per year
Papers 267
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AlphaFold Meets De Novo Drug Design: Leveraging Structural Protein Information in Multitarget Molecular Generative Models2024 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods Open access
Andrius Bernatavicius, Martin Šícho, Antonius P. A. Janssen, Alan Kai Hassen, Mike Preuß, Gerard J. P. van Westen
20citations -
Expanding the boundaries of ligand–target modeling by exascale calculations2021 Wiley Interdisciplinary Reviews Computational Molecular Science article Computer Science Computational Drug Discovery Methods Open access
Viacheslav Bolnykh, Giulia Rossetti, Ursula Röthlisberger, Paolo Carloni
19citations -
Quantitative systems toxicology: modelling to mechanistically understand and predict drug safety2025 Nature Reviews Drug Discovery review Computer Science Computational Drug Discovery Methods Open access
Christopher E. Goldring, Giusy Russomanno, Carmen Pin, Panuwat Trairatphisan, Kylie A. Beattie, Ciaran P. Fisher, +36 more
19citations -
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 -
Metadynamics simulations of ligands binding to protein surfaces: a novel tool for rational drug design2023 Physical Chemistry Chemical Physics article Computer Science Computational Drug Discovery Methods Open access
Ke Zuo, Agata Kranjc, Riccardo Capelli, Giulia Rossetti, Rachel Nechushtai, Paolo Carloni
16citations -
Methodological challenges in translational drug response modeling in cancer: A systematic analysis with FORESEE2020 PLoS Computational Biology article Computer Science Computational Drug Discovery Methods Open access cited by 1 patent
Lisa-Katrin Schätzle, Ali Hadizadeh Esfahani, Andreas Schuppert
16citations -
Ligand Pose Predictions for Human G Protein-Coupled Receptors: Insights from the Amber-Based Hybrid Molecular Mechanics/Coarse-Grained Approach2020 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods
Ksenia Korshunova, Zeineb Si Chaib, Alejandro Giorgetti, Mercedes Alfonso‐Prieto, Paolo Carloni
16citations -
Generate what you can make: achieving in-house synthesizability with readily available resources in de novo drug design2025 Journal of Cheminformatics article Computer Science Computational Drug Discovery Methods Open access
Alan Kai Hassen, Martin Šícho, Yorick J. van Aalst, Mirjam C. W. Huizenga, Darcy N. R. Reynolds, Sohvi Luukkonen, +5 more
15citations -
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 -
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 -
Successive Statistical and Structure-Based Modeling to Identify Chemically Novel Kinase Inhibitors2020 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods Open access
Lindsey Burggraaff, Eelke Bart Lenselink, Willem Jespers, Jesper E. van Engelen, Brandon J. Bongers, Marina Gorostiola González, +5 more
13citations -
Prospective Evaluation of Structure-Based Simulations Reveal Their Ability to Predict the Impact of Kinase Mutations on Inhibitor Binding2025 The Journal of Physical Chemistry B article Computer Science Computational Drug Discovery Methods Open access
Sukrit Singh, Vytautas Gapsys, Matteo Aldeghi, David Schaller, Aziz M. Rangwala, Jessica B. White, +10 more
12citations -
ZZS similarity tool: The online tool for similarity screening to identify chemicals of potential concern2022 Journal of Computational Chemistry article Computer Science Computational Drug Discovery Methods Open access
Pim N.H. Wassenaar, Emiel Rorije, Martina G. Vijver, Willie J.G.M. Peijnenburg
12citations
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