Papers matching “computational methods” 4,837
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Reproducibility Archive for Explainable Machine Learning Integrating Quantum Mechanical Descriptors and Matched Molecular Pair Analysis for Scaffold-Generalizable Discovery of Soluble Epoxide Hydrolase Inhibitors.2026 Zenodo (CERN European Organization for Nuclear Research) dataset Computer Science Computational Drug Discovery Methods Open access
Dileep Kumar, Ajwin Joseph Martin, Maria Grishina, Mohd Shahbaaz
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Transfer learning for predicting protein binding affinities of metal-organic inhibitors2026 ChemRxiv preprint Pharmacology, Toxicology and Pharmaceutics Computational Drug Discovery Methods Open access
Matthijs L. A. Hakkennes, Wojtek Treyde, Francesco Buda, Sylvestre A. Bonnet, Fernanda Duarte
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Molecular Simulations‐based Predictions of Drug's Residence Times in the Exascale Era: Current Status and Recent Advances2026 Wiley eBooks book-chapter Pharmacology, Toxicology and Pharmaceutics Computational Drug Discovery Methods
Nitin Malapally, Marta Devodier, Estela Suarez, Thomas Lippert, Giulia Rossetti, Paolo Carloni, +1 more
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EnergyMinimizingDD.jl: Energy-minimizing domain decomposition for finite-element problems in Julia2026 Zenodo (CERN European Organization for Nuclear Research) software Engineering Advanced Numerical Methods in Computational Mathematics Open access
Lambert Theisen, Benjamin Stamm, Muhammad Hassan, Baraniak Jedrzej
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Datasets and figures from the "Design and evaluation of semantically-valid negative sample integration techniques for scalable semi-automated drug repurposing prediction pipelines in rare disease research" paper (BMC-Bioinformatics)0citations
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Modeling of structural compressive fatigue propagation in concrete using the microplane sliding model MS12024 European Congress on Computational Methods in Applied Sciences and Engineering (ECCOMAS) conference-paper Engineering Fatigue and fracture mechanics Open access
Abedulgader Baktheer, Soheil Esfandiari, H. Becks, M. Classen, Rostislav Chudoba
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Network Pharmacologic Analysis of Tuber Tannin and Copper Sulfate as Mordants and Anti-viral Agents in the Treatment of COVID-192023 Journal of Fiber Science and Technology article Computer Science Computational Drug Discovery Methods Open access
Ying Chen Zhang, Hong Yan Wu, Xian-An Zhang, Yin Daxun, Mingzhu Ma, Yang Ming, +3 more
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An enhanced single Gaussian point continuum finite element formulation using automatic differentiation2024 arXiv (Cornell University) preprint Engineering Advanced Numerical Methods in Computational Mathematics Open access
Njomza Pacolli, Jannick Kehls, Bjorn Sauren, Sven Klinkel, Stefanie Reese, Hagen Holthusen
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A new approach towards assessing convergence of partitioned fluid-structure interaction simulations2024 European Congress on Computational Methods in Applied Sciences and Engineering (ECCOMAS) conference-paper Engineering Advanced Numerical Methods in Computational Mathematics Open access
Nicolas Delaissé, Thomas Spenke, Norbert Hosters, Joris Degroote
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Structural Determinants of Mac1 Inhibition: Lessons from Ligand Binding Patterns2026 Zenodo (CERN European Organization for Nuclear Research) article Computer Science Computational Drug Discovery Methods Open access
Verena Weber, Giulia Rossetti, Bernhard Lüscher, Patricia Korn, Sarah Knapp
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Reduced Order Modeling for modular anisotropic Structures based on Proper Orthogonal Decomposition and Mesh Tying0citations
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A data-driven flow loss prediction model for the blade hub region of a boundary layer ingestion fan rotor2023 International Journal of Numerical Methods for Heat & Fluid Flow article Engineering Turbomachinery Performance and Optimization
Hanan Lu, Xizhen Song, Tianyu Pan, Zhe Yang, Jian Zhang, Qiushi Li
3citations