Papers matching “computational methods” 2,863
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Integrating Pharmacokinetics and Quantitative Systems Pharmacology Approaches in Generative Drug Design2025 Journal of Chemical Information and Modeling article Pharmacology, Toxicology and Pharmaceutics Computational Drug Discovery Methods Open access
Helle W. van den Maagdenberg, Jikke de Mol van Otterloo, J. G. Coen van Hasselt, Piet H. van der Graaf, Gerard J. P. van Westen
13citations -
An enhanced single Gaussian point continuum finite element formulation using automatic differentiation2025 Finite Elements in Analysis and Design article Engineering Advanced Numerical Methods in Computational Mathematics Open access
Njomza Pacolli, Jannick Kehls, Bjorn Sauren, Sven Klinkel, Stefanie Reese, Hagen Holthusen
6citations -
On an efficient global/local stochastic methodology for accurate stress analysis, failure prediction and damage tolerance of laminated composites2024 International Journal of Solids and Structures article Decision Sciences Probabilistic and Robust Engineering Design Open access
Paolo Minigher, Albertino Arteiro, A. Turón, Javad Fatemi, S. Guinard, Ludovic Barrière, +1 more
5citations -
Coarse-grained physics-based modelling for tape casting of fuel-electrode supports in Solid Oxide Cells2025 Journal of Power Sources article Materials Science Advancements in Solid Oxide Fuel Cells Open access
Tan Le Dinh, Mohammed Alabdali, Franco M. Zanotto, Hartmut Schlenz, Norbert Heribert Menzler, Olivier Guillon, +1 more
1citations -
Leucascine, a β-alkylpyridine from the Okinawan sponge Leucascus protogenes2026 Natural Product Research article Biochemistry, Genetics and Molecular Biology Marine Sponges and Natural Products
Peni Ahmadi, Hideyoshi Motoki, Nicole Joy de Voogd, Rob W. M. van Soest, Toshimasa Suzuka, Junichi Tanaka
0citations -
Two‐phase flow simulations for injection molding applications: comparison between COMSOL multiphysics and XNS In‐House solver2026 RWTH Publications (RWTH Aachen) article Engineering Injection Molding Process and Properties Open access
Blanca Ferrer Fabón, Jonathan Paul Alms, Marek Behr, Christian Hopmann
0citations -
DrugEx v2: de novo design of drug molecules by Pareto-based multi-objective reinforcement learning in polypharmacology2021 Journal of Cheminformatics article Computer Science Computational Drug Discovery Methods Open access cited by 1 patent
Xuhan Liu, Kai Ye, Herman van Vlijmen, Michael Emmerich, Adriaan P. IJzerman, Gerard J. P. van Westen
118citations -
Systematic evaluation of high-throughput PBK modelling strategies for the prediction of intravenous and oral pharmacokinetics in humans2024 Archives of Toxicology article Computer Science Computational Drug Discovery Methods Open access
René Geci, Domenico Gadaleta, Marina García de Lomana, Rita Ortega-Vallbona, Erika Colombo, Eva Serrano‐Candelas, +3 more
33citations -
Toward Assay-Aware Bioactivity Model(er)s: Getting a Grip on Biological Context2025 Journal of Chemical Information and Modeling article Pharmacology, Toxicology and Pharmaceutics Computational Drug Discovery Methods Open access
Linde Schoenmaker, Enzo G. Sastrokarijo, Laura H. Heitman, Joost B. Beltman, Willem Jespers, Gerard J. P. van Westen
24citations -
Deductively coding psychosocial autopsy interview data using a few-shot learning large language model2025 Frontiers in Public Health article Social Sciences Computational and Text Analysis Methods Open access
Elias Balt, Salim Salmi, Sandjai Bhulai, Stefan Vrinzen, Merijn Eikelenboom, Renske Gilissen, +3 more
15citations -
Mechanism Research of Chonglou as a Pain Killer by Network Pharmacology2021 World Journal of Traditional Chinese Medicine article Computer Science Computational Drug Discovery Methods Open access
Yu‐Tong Liu, Yongli Situ, Tingting Zhao, Hekun Zeng, Shang-Dong Liang, Günther Schmalzing, +4 more
10citations -
Diffusion of tangential tensor fields: numerical issues and influence of geometric properties2023 Journal of Numerical Mathematics article Engineering Advanced Numerical Methods in Computational Mathematics Open access
Elena Bachini, Thomas Jankuhn, Michael Nestler, Simon Praetorius, Arnold Reusken, Axel Voigt
3citations -
Ontology pre-training improves prediction of molecular properties2025 Zenodo (CERN European Organization for Nuclear Research) article Pharmacology, Toxicology and Pharmaceutics Computational Drug Discovery Methods Open access
Charlotte Tumescheit, Martin Glauer, Simon Flügel, Martin F. Larralde, Fabian Neuhaus, Janna Hastings
0citations