Papers matching “computational methods” 4,837
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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 -
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 -
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 -
Bryne: sustainable prototyping of finite element models - Software release2025 Zenodo (CERN European Organization for Nuclear Research) software Engineering Advanced Numerical Methods in Computational Mathematics Open access
Benjamin Terschanski, Robert Klöfkorn, Andreas Dedner, Julia Kowalski
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 -
Tabular foundation models for in-context prediction of molecular properties2026 Zenodo (CERN European Organization for Nuclear Research) software Pharmacology, Toxicology and Pharmaceutics Computational Drug Discovery Methods Open access
Karim Ben Hicham, Jan G. Rittig, Martin Grohe, Alexander Mitsos
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 -
Molecular Dynamics Simulation Data for "Polyamine dysregulation causes resistance to sodium channel–targeting antiseizure medications"0citations