Papers matching “computational methods” 1,065
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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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Towards Foundational Models for Molecular Learning on Large-Scale Multi-Task Datasets2023 Zenodo (CERN European Organization for Nuclear Research) preprint Computer Science Computational Drug Discovery Methods Open access
Dominique Beaini, Shenyang Huang, Joao Alex Cunha, Zhiyi Li, Gabriela Moisescu-Pareja, Oleksandr Dymov, +20 more
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Systematic assessment of transcriptomic and phenotypic biological profiling for mechanism-based hazard assessment using target-annotated reference chemicals in renal proximal tubular epithelial cells2026 bioRxiv (Cold Spring Harbor Laboratory) preprint Computer Science Computational Drug Discovery Methods Open access
Hugo W van Kessel, Marlene Wedler, Palle Steen Helmke, Dace Zigure, Stephen Ferguson, Joshua Harrill, +5 more
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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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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
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Data underlying the article: 3DDPDs: Describing protein dynamics for proteochemometric bioactivity prediction. A case for (mutant) G protein-coupled receptors2023 Zenodo (CERN European Organization for Nuclear Research) dataset Computer Science Computational Drug Discovery Methods Open access
Marina Gorostiola González, Remco L. van den Broek, Magdalini Chatzopoulou, Willem Jespers, Adriaan P. IJzerman, Laura H. Heitman, +1 more
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Accompanying data - UnCorrupt SMILES: a novel approach to de novo design2022 Zenodo (CERN European Organization for Nuclear Research) dataset Computer Science Computational Drug Discovery Methods Open access
Linde Schoenmaker, Olivier J.M. Béquignong, Willem Jespers, Gerard J. P. van Westen
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Data underlying the article: 3DDPDs: Describing protein dynamics for proteochemometric bioactivity prediction. A case for (mutant) G protein-coupled receptors2023 Zenodo (CERN European Organization for Nuclear Research) dataset Computer Science Computational Drug Discovery Methods Open access
Marina Gorostiola González, Remco L. van den Broek, Magdalini Chatzopoulou, Willem Jespers, Adriaan P. IJzerman, Laura H. Heitman, +1 more
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Accompanying data - Papyrus - A large scale curated dataset aimed at bioactivity predictions2024 Zenodo (CERN European Organization for Nuclear Research) dataset Computer Science Computational Drug Discovery Methods Open access
Olivier J. M. Béquignon, Brandon J. Bongers, Willem Jespers, Adriaan P. IJzerman, Bob van de Water, Gerard J. P. van Westen
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Ontology pre-training improves machine learning-based predictions for metabolites2025 bioRxiv (Cold Spring Harbor Laboratory) preprint Computer Science 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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Parallel Constrained Multi-Objective Optimization for Ship Design Damage Stability Problem with (In)Expensive Function Evaluations0citations
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Beyond the Explicit: A Bilingual Dataset for Dehumanization Detection in Social Media2026 Findings of the Association for Computational Linguistics: EMNLP (Findings of EMNLP) conference-paper Computer Science Hate Speech and Cyberbullying Detection Open access
Dennis Assenmacher, Katarina Laken, David Jurgens, Claudia Wagner
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