Papers matching “computational methods” 1,065
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Partitioning variability in animal behavioral videos using semi-supervised variational autoencoders2021 PLoS Computational Biology article Computer Science Human Pose and Action Recognition Open access
Matthew R Whiteway, Dan Biderman, Yoni Friedman, Mario Dipoppa, E. Kelly Buchanan, Anqi Wu, +11 more
34citations -
Privacy-preserving multicenter differential protein abundance analysis with FedProt2025 Nature Computational Science article Computer Science Privacy-Preserving Technologies in Data Open access
Yuliya P. Burankova, Miriam Abele, Mohammad Bakhtiari, Christine von Toerne, Teresa K. Barth, Lisa Schweizer, +25 more
5citations -
Artificial intelligence for natural product drug discovery2023 Nature Reviews Drug Discovery review Computer Science Computational Drug Discovery Methods Open access
Michael W. Mullowney, Katherine Duncan, Somayah S. Elsayed, Neha Garg, Justin J. J. van der Hooft, Nathaniel I. Martin, +52 more
454citations -
Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses2022 Journal of the American Chemical Society article Computer Science Computational Drug Discovery Methods Open access cited by 15 patents
Andreas Luttens, Hjalmar Gullberg, Eldar Abdurakhmanov, Duy Duc Vo, Dario Akaberi, V. Talibov, +19 more
253citations -
Stratification and prediction of drug synergy based on target functional similarity2020 npj Systems Biology and Applications article Computer Science Computational Drug Discovery Methods Open access
Mi Yang, Patricia Jaaks, Jonathan R. Dry, Mathew J. Garnett, Michael P. Menden, Julio Sáez-Rodríguez
60citations -
Physical pooling functions in graph neural networks for molecular property prediction2023 Computers & Chemical Engineering article Computer Science Computational Drug Discovery Methods Open access
Artur M. Schweidtmann, Jan G. Rittig, Jana M. Weber, Martin Grohe, Manuel Dahmen, Kai O. Leonhard, +1 more
59citations -
QSAR-derived affinity fingerprints (part 1): fingerprint construction and modeling performance for similarity searching, bioactivity classification and scaffold hopping2020 Journal of Cheminformatics article Computer Science Computational Drug Discovery Methods Open access
Ctibor Škuta, Isidro Cortés‐Ciriano, Wim Dehaen, Gerard J. P. van Westen, Igor V. Tetko, Andreas Bender, +1 more
50citations -
The Bigger Fish: A Comparison of Meta-Learning QSAR Models on Low-Resourced Aquatic Toxicity Regression Tasks2023 Environmental Science & Technology article Computer Science Computational Drug Discovery Methods Open access
Thalea Schlender, Markus Viljanen, Jan N. van Rijn, Felix Mohr, Willie J.G.M. Peijnenburg, Holger H. Hoos, +2 more
43citations -
In Search of Beautiful Molecules: A Perspective on Generative Modeling for Drug Design2025 Journal of Chemical Information and Modeling review Computer Science Computational Drug Discovery Methods Open access
Remco L. van den Broek, Shivam Patel, Gerard J. P. van Westen, Willem Jespers, Woody Sherman
40citations -
Designed nanomolar small-molecule inhibitors of Ena/VASP EVH1 interaction impair invasion and extravasation of breast cancer cells2020 Proceedings of the National Academy of Sciences article Computer Science Computational Drug Discovery Methods Open access cited by 2 patents
Matthias Barone, Slim Chiha, Jiang Ren, Dominik Albat, Arne Soicke, Stephan Dohmen, +16 more
38citations -
Multi-objective design optimization of bioresorbable braided stents2023 Computer Methods and Programs in Biomedicine article Computer Science Advanced Multi-Objective Optimization Algorithms Open access
Dario Carbonaro, Agnese Lucchetti, Alberto Luigi Audenino, Thomas Gries, Ted J. Vaughan, Claudio Chiastra
30citations -
The Third International Verification of Neural Networks Competition (VNN-COMP 2022): Summary and Results2022 arXiv (Cornell University) preprint Computer Science Formal Methods in Verification Open access
Mark Niklas Müller, Christopher Brix, Stanley Bak, Changliu Liu, Taylor Thomas Johnson
28citations -
TUCAN: A molecular identifier and descriptor applicable to the whole periodic table from hydrogen to oganesson2022 Journal of Cheminformatics article Computer Science Computational Drug Discovery Methods Open access
Jan C. Brammer, Gerd Blanke, Claudia Kellner, Alexander Hoffmann, Sonja Herres‐Pawlis, Ulrich Schatzschneider
27citations -
Quantitative systems toxicology: modelling to mechanistically understand and predict drug safety2025 Nature Reviews Drug Discovery review Computer Science Computational Drug Discovery Methods Open access
Christopher E. Goldring, Giusy Russomanno, Carmen Pin, Panuwat Trairatphisan, Kylie A. Beattie, Ciaran P. Fisher, +36 more
21citations -
AlphaFold Meets De Novo Drug Design: Leveraging Structural Protein Information in Multitarget Molecular Generative Models2024 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods Open access
Andrius Bernatavicius, Martin Šícho, Antonius P. A. Janssen, Alan Kai Hassen, Mike Preuß, Gerard J. P. van Westen
20citations -
Evaluating chemical similarity as a measure to identify potential substances of very high concern2020 Regulatory Toxicology and Pharmacology article Computer Science Computational Drug Discovery Methods Open access
Pim N.H. Wassenaar, Emiel Rorije, Martina G. Vijver, Willie J.G.M. Peijnenburg
19citations