Papers matching “computational methods” 4,837
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From exact gradients to exact standard errors: third-order sensitivity equations for the FOCE and FOCEI population likelihood2026 bioRxiv (Cold Spring Harbor Laboratory) preprint Mathematics Statistical Methods and Bayesian Inference Open access
Hidde van de Beek, Massinissa Beldjenna, Matthew L. Fidler, Laura B. Zwep, J. G. Coen van Hasselt
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Correction: Scaffold‑based evaluation metrics for fair comparison of molecular generators2026 Journal of Cheminformatics erratum 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
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Ontology pre-training improves machine learning-based predictions for metabolites2025 bioRxiv (Cold Spring Harbor Laboratory) preprint Pharmacology, Toxicology and Pharmaceutics Computational Drug Discovery Methods Open access
Charlotte Tumescheit, Martin Glauer, Simon Flügel, Martin F. Larralde, Fabian Neuhaus, Till Mossakowski, +1 more
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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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Translational Application of the Five-Star Matrix for the Structure-Guided Optimization of a Bicyclopiperazine DEL Hit into Bcpz 1.5: A Potent Monoacylglycerol Lipase Inhibitor with Functional Inhibition in Human Brain Homogenate and Efficacy in Neuroinflammatory Models2026 Journal of Medicinal Chemistry article Pharmacology, Toxicology and Pharmaceutics Computational Drug Discovery Methods
Benjamin Brennecke, Louise Plais, Benoit Hornsperger, Martin Binder, Christian Bartelmus, Markus Bürkler, +32 more
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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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