Papers matching “computational methods” 4,837
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Molecular Dynamics Simulation Data for "Polyamine dysregulation causes resistance to sodium channel–targeting antiseizure medications"0citations
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Towards Foundational Models for Molecular Learning on Large-Scale Multi-Task Datasets2023 Zenodo (CERN European Organization for Nuclear Research) preprint Computer Science Computational Drug Discovery Methods Open access
Dominique Beaini, Shenyang Huang, Joao Alex Cunha, Zhiyi Li, Gabriela Moisescu-Pareja, Oleksandr Dymov, +20 more
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PCAM: proteochemometric assay-aware modeling for robust bioactivity estimation and uncertainty quantification2026 Journal of Cheminformatics article Pharmacology, Toxicology and Pharmaceutics Computational Drug Discovery Methods Open access
Bola Khalil, David Alencar Araripe, Linde Schoenmaker, Natalia Dyubankova, Herman van Vlijmen, Gerard J. P. van Westen
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Data and code supporting: From Phenotypic Screening to Target and Compound Prioritization for Autosomal Dominant Polycystic Kidney Disease2026 Zenodo (CERN European Organization for Nuclear Research) dataset Computer Science Computational Drug Discovery Methods Open access
David Alencar Araripe, Margarita Iljin, Hester Bange, Leo Price, Rongfang Liu, Daan van der Es, +3 more
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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 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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