Papers matching “computational methods” 2,863
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PCAM: proteochemometric assay-aware modeling for robust bioactivity estimation and uncertainty quantification2026 Journal of Cheminformatics article Pharmacology, Toxicology and Pharmaceutics Computational Drug Discovery Methods Open access
Bola Khalil, David Alencar Araripe, Linde Schoenmaker, Natalia Dyubankova, Herman van Vlijmen, Gerard J. P. van Westen
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Molecular docking versus co-folding for protein–peptide pose prediction: effects of protein flexibility and training set overlap2026 Digital Discovery article Pharmacology, Toxicology and Pharmaceutics Computational Drug Discovery Methods Open access
Mark Fonteyne, Nada Badr, Peter J.K. Kuppen, Alexander Vahrmeijer, Gerard J. P. van Westen, Willem Jespers
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GraphXForm: graph transformer for computer-aided molecular design2025 JuSER Publikationsportal article Pharmacology, Toxicology and Pharmaceutics Computational Drug Discovery Methods Open access
Jonathan Pirnay, Jan G. Rittig, Alexander Wolf, Martin Grohe, Jakob Burger, Alexander Mitsos, +1 more
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Surrogate models in convection-dominated fault systems: considerations for efficient and reliable realizations2026 Computational Geosciences article Energy Reservoir Engineering and Simulation Methods Open access
Thomas Simader, Denise Degen, Tobias Meier, Horst Rüter, Jan Florian Wellmann
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Refining Ligand Poses in RNA/Ligand Complexes of Pharmaceutical Relevance: A Perspective by QM/MM Simulations and NMR Measurements2025 The Journal of Physical Chemistry Letters article Pharmacology, Toxicology and Pharmaceutics Computational Drug Discovery Methods Open access
Manuel Röck, Thomas Magauer, Davide Mandelli, Jörg Bernhard Schulz, Martin Tollinger
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Multimap Targeted Free Energy Estimation: A Mechanical Embedding QM/MM Scheme For Protein-Ligand Affinities2026 Zenodo (CERN European Organization for Nuclear Research) article Computer Science Computational Drug Discovery Methods Open access
Jacques Gay, Andrea Rizzi, Shina Caroline Lynn Kamerlin, Davide Mandelli, Paolo Carloni
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Cover Picture: Proteomic Atomics Reveals a Distinctive Uracil‐5‐Methyltransferase (Mol. Inf. 5/2020)2020 Molecular Informatics article Computer Science Computational Drug Discovery Methods Open access
Subrata Pramanik, Manisha Thaker, Ananda Gopu Perumal, Rajasekaran Ekambaram, Naresh Poondla, Markus R. Schmidt, +3 more
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Structural determinants of Mac1 inhibition: Lessons from ligand binding patterns2026 International Journal of Biological Macromolecules article Pharmacology, Toxicology and Pharmaceutics Computational Drug Discovery Methods Open access
Verena Weber, Sarah Knapp, Patricia Korn, Bernhard Lüscher, Giulia Rossetti
0citations