Papers matching “computational methods” 2,863
Not finding it? Sign in to also search OpenAlex live.
-
EACVI Survey on the Current Multi-Modality Imaging Practice in Patients with Tricuspid Regurgitation2026 European Heart Journal - Imaging Methods and Practice article Medicine Cardiac Valve Diseases and Treatments Open access
Denisa Muraru, Steffen Erhard Petersen, Marc Richard Dweck, Giovanni Di Salvo, Andreea Călin, Gamze Babür Güler, +18 more
2citations -
Spline‐Based Framework for Microscopic Contact Zone Modeling in Lubricated Orthogonal Cutting2025 International Journal for Numerical Methods in Engineering article Engineering Advanced machining processes and optimization Open access
Jaewook Lee, Jannis Saelzer, Jacques Zwar, Florian Zwicke, Felipe A. González, Thomas Spenke, +4 more
2citations -
Bridging chemical structure and genetic similarity: A Bio-QSAR model for cross-species toxicity predictions2026 Ecotoxicology and Environmental Safety article Pharmacology, Toxicology and Pharmaceutics Computational Drug Discovery Methods Open access
Mirko Forastiere, Martina G. Vijver, Leo Posthuma, Marco D. Visser
2citations -
Predicting the equivalent alkane carbon number of oils using graph neural networks and quantum mechanical descriptors2025 Computers & Chemical Engineering article Pharmacology, Toxicology and Pharmaceutics Computational Drug Discovery Methods Open access
Christoforos Brozos, Jan G. Rittig, Elie Akanny, Philipp Eiden, Alexander Mitsos
2citations -
CAPRICHO: Interpretable Quality Flagging and Flexible ChEMBL Bioactivity Curation for QSAR Modeling2026 Journal of Chemical Information and Modeling article Pharmacology, Toxicology and Pharmaceutics Computational Drug Discovery Methods Open access
David Alencar Araripe, Srijit Seal, Olivier J. M. Béquignon, Gerard J. P. van Westen
1citations -
Combining AlphaFold with Focused Virtual Library Design in the Development of Novel CCR2 and CCR5 Antagonists2025 Journal of Chemical Information and Modeling article Pharmacology, Toxicology and Pharmaceutics Computational Drug Discovery Methods Open access
Khaled Essa, Kian Noorman van der Dussen, Yao Yao, Bente T.M. Bleijs, Natalia V. Ortiz Zacarı́as, Laura H. Heitman, +4 more
1citations -
Scaffold-based evaluation metrics for fair comparison of molecular generators2026 Journal of Cheminformatics article 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
1citations -
A broad kinase inhibitor library live cell imaging screen using liver, kidney and cardiac hiPSC-ICAM1-eGFP reporter lineages identifies liabilities for TNFα pathway modulation2025 Archives of Toxicology article Pharmacology, Toxicology and Pharmaceutics Computational Drug Discovery Methods Open access
Matthijs Vlasveld, Linda van den Berk, Janet Piñero, Palle Steen Helmke, Gerhard Franz Ecker, Rob Van Rossom, +5 more
1citations -
Glycine Max Oil Derivatives: Green Synthesis, Molecular Docking, and MD Simulations for Prediction of Their Antimicrobial Drug‐ability2026 ChemistrySelect article Pharmacology, Toxicology and Pharmaceutics Computational Drug Discovery Methods Open access
Sandeep Kanawade, Anjali Gupta, Fahmina Zafar, Mohd Shahbaaz, Anujit Ghosal
1citations -
Rational and design of EACVI-MMVD study: an international registry on multimodality imaging for mixed and multiple valvular heart disease2026 European Heart Journal - Imaging Methods and Practice article Medicine Cardiac Valve Diseases and Treatments Open access
Alexandre Unger, Giulia Elena Mandoli, Danilo Neglia, Elena Romero Dorta, Nobuyuki Kagiyama, Sonia Borodzicz-Jażdżyk, +26 more
1citations -
Spectral observations at the Canary Island Long-Baseline Observatory (CILBO): calibration and datasets2023 Geoscientific instrumentation, methods and data systems article Physics and Astronomy Astro and Planetary Science Open access
Joe Zender, D. Koschny, Regina Rudawska, Salvatore Vicinanza, Stefan Loehle, Martin F. Eberhart, +5 more
0citations -
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
0citations -
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
0citations