Papers matching “computational methods” 4,837
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gridap/GridapPETSc.jl: v0.5.72026 Zenodo (CERN European Organization for Nuclear Research) software Engineering Advanced Numerical Methods in Computational Mathematics Open access
Francesc Verdugo, Alberto F. Martı́n, Jordi Manyer Fuertes, victorsndvg, Eric Neiva, Santiago Badia, +5 more
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Stress-divergence, Laplacian, and rotational forms of the incompressible Navier--Stokes equations with variable viscosity2026 arXiv (Cornell University) preprint Engineering Advanced Numerical Methods in Computational Mathematics Open access
Benjamín Cisternas, Douglas R. Q. Pacheco, Felipe Galarce, Ernesto Castillo
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P03-02 In silicoidentification of potential endocrine disrupting chemicals2025 Toxicology Letters article Pharmacology, Toxicology and Pharmaceutics Computational Drug Discovery Methods
Daan A. Jiskoot, Jeroen L. A. Pennings, Willie J.G.M. Peijnenburg, Willem Jespers, Gerard J. P. van Westen, Pim N.H. Wassenaar
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Correction: Scaffold‑based evaluation metrics for fair comparison of molecular generators2026 Journal of Cheminformatics erratum Pharmacology, Toxicology and Pharmaceutics Computational Drug Discovery Methods Open access
Valeriia Fil, Remco L. van den Broek, Martin Šícho, Ivan Čmelo, M. Isabel Agea, Willem Jespers, +2 more
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Towards Foundational Models for Molecular Learning on Large-Scale Multi-Task Datasets (Ultra Large Dataset)2023 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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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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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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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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