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Computational Drug Discovery Methods Sign in to save
Papers per year
Papers 267
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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
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Accompanying data - UnCorrupt SMILES: a novel approach to de novo design2022 Zenodo (CERN European Organization for Nuclear Research) dataset Computer Science Computational Drug Discovery Methods Open access
Linde Schoenmaker, Olivier J.M. Béquignong, Willem Jespers, Gerard J. P. van Westen
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Data underlying the article: 3DDPDs: Describing protein dynamics for proteochemometric bioactivity prediction. A case for (mutant) G protein-coupled receptors2023 Zenodo (CERN European Organization for Nuclear Research) dataset 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
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Accompanying data - Papyrus - A large scale curated dataset aimed at bioactivity predictions2024 Zenodo (CERN European Organization for Nuclear Research) dataset Computer Science Computational Drug Discovery Methods Open access
Olivier J. M. Béquignon, Brandon J. Bongers, Willem Jespers, Adriaan P. IJzerman, Bob van de Water, Gerard J. P. van Westen
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Data underlying the article: 3DDPDs: Describing protein dynamics for proteochemometric bioactivity prediction. A case for (mutant) G protein-coupled receptors2023 Zenodo (CERN European Organization for Nuclear Research) dataset 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
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Accompanying data - Papyrus - A large scale curated dataset aimed at bioactivity predictions2022 Zenodo (CERN European Organization for Nuclear Research) dataset Computer Science Computational Drug Discovery Methods Open access
Olivier J. M. Béquignon, Brandon J. Bongers, Willem Jespers, Adriaan P. IJzerman, Bob van de Water, Gerard J. P. van Westen
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Accompanying data - UnCorrupt SMILES: a novel approach to de novo design2022 Zenodo (CERN European Organization for Nuclear Research) dataset Computer Science Computational Drug Discovery Methods Open access
Linde Schoenmaker, Olivier J.M. Béquignong, Willem Jespers, Gerard J. P. van Westen
0citations -
Data underlying the article: 3DDPDs: Describing protein dynamics for proteochemometric bioactivity prediction. A case for (mutant) G protein-coupled receptors2023 Zenodo (CERN European Organization for Nuclear Research) dataset 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
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Stereochemical optimization of N ,2-substituted cycloalkylamines as norepinephrine reuptake inhibitors2024 RSC Medicinal Chemistry article Computer Science Computational Drug Discovery Methods Open access
Majlen A. Dilweg, Tamara A. M. Mocking, Pantelis Maragkoudakis, Gerard J. P. van Westen, Laura H. Heitman, Adriaan P. IJzerman, +2 more
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Ontology pre-training improves machine learning-based predictions for metabolites2025 bioRxiv (Cold Spring Harbor Laboratory) preprint Computer Science Computational Drug Discovery Methods Open access
Charlotte Tumescheit, Martin Glauer, Simon Flügel, Martin F. Larralde, Fabian Neuhaus, Till Mossakowski, +1 more
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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
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