Papers matching “computational methods” 1,065
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Accompanying data - Papyrus - A large scale curated dataset aimed at bioactivity predictions2022 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
3citations -
A Community Challenge for Pancancer Drug Mechanism of Action Inference from Perturbational Profile Data2021 SSRN Electronic Journal preprint Computer Science Computational Drug Discovery Methods Open access
Eugene F. Douglass, Robert J. Allaway, Bence Szalai, Wenyu Wang, Tingzhong Tian, Adrià Fernández‐Torras, +22 more
3citations -
IMERGE-FEP: Improving Relative Free Energy Calculation Convergence with Chemical Intermediates2025 The Journal of Physical Chemistry B article Computer Science Computational Drug Discovery Methods Open access
Linde Schoenmaker, Daan A. Jiskoot, Jenke Scheen, Evien Cheng, Vytautas Gapsys, David F. Hahn, +4 more
3citations -
Collaborative SAR Modeling and Prospective In Vitro Validation of Oxidative Stress Activation in Human HepG2 Cells2023 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods Open access
Olivier J. M. Béquignon, José Carlos Gómez-Tamayo, Eelke Bart Lenselink, Steven Wink, Steven W. Hiemstra, Chi Chung Lam, +6 more
3citations -
Machine Learning-aided Discovery of Novel Chemotype Antagonists for G Protein-coupled Receptors: The Case of the Adenosine A 2A Receptor2023 bioRxiv (Cold Spring Harbor Laboratory) preprint Computer Science Computational Drug Discovery Methods Open access
Jonas Goßen, Rui Pedro Ribeiro, Dirk DB Bier, Bernd Neumaier, Paolo Carloni, Alejandro Giorgetti, +1 more
2citations -
Counterfactual Strategies for Markov Decision Processes2025 International Joint Conference on Artificial Intelligence conference-paper Computer Science Formal Methods in Verification Open access
Paul Kobialka, Lina Gerlach, Francesco Leofante, Erika Ábrahám, Silvia Lizeth Tapia Tarifa, Einar Broch Johnsen
1citations -
Bridging chemical structure and genetic similarity: A Bio-QSAR model for cross-species toxicity predictions2026 Ecotoxicology and Environmental Safety article Computer Science Computational Drug Discovery Methods Open access
Mirko Forastiere, Martina G. Vijver, Leo Posthuma, Marco D. Visser
1citations -
Combining AlphaFold with Focused Virtual Library Design in the Development of Novel CCR2 and CCR5 Antagonists2025 Journal of Chemical Information and Modeling article Computer Science 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 -
Predicting the equivalent alkane carbon number of oils using graph neural networks and quantum mechanical descriptors2025 Computers & Chemical Engineering article Computer Science Computational Drug Discovery Methods Open access
Christoforos Brozos, Jan G. Rittig, Elie Akanny, Philipp Eiden, Alexander Mitsos
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 Computer Science 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