Papers matching “computational methods” 4,837
Not finding it? Sign in to also search OpenAlex live.
-
Knowledge Graphs and Explainable Artificial Intelligence (AI) for Drug Repurposing on Rare Diseases2026 Neurosymbolic Artificial Intelligence article Pharmacology, Toxicology and Pharmaceutics Computational Drug Discovery Methods Open access
Pablo Perdomo-Quinteiro, Katherine Wolstencroft, Marco Roos, Núria Queralt-Rosiñach
6citations -
Amortized Molecular Optimization via Group Relative Policy Optimization2026 arXiv (Cornell University) preprint Pharmacology, Toxicology and Pharmaceutics Computational Drug Discovery Methods Open access
Muhammad bin Javaid, Hasham Hussain, Ashima Khanna, Berke Kisin, Jonathan Pirnay, Alexander Mitsos, +2 more
0citations -
Pandemic Drugs at Pandemic Speed: Infrastructure for Accelerating COVID-19 Drug Discovery with Hybrid Machine Learning- and Physics-based Simulations on High Performance Computers2021 arXiv (Cornell University) preprint Computer Science Computational Drug Discovery Methods Open access
Agastya P. Bhati, Shunzhou Wan, Austin Clyde, Mathis Bode, Mikhail Titov, André Merzky, +20 more
42citations -
Characterizing asphalt mixtures with random aggregate gradations based on the three‐dimensional locally homogeneous model2021 Computer-Aided Civil and Infrastructure Engineering article Engineering Asphalt Pavement Performance Evaluation Open access
Cong Du, Pengfei Liu, Yiren Sun, Jingyun Chen, Quan Liu, Markus Oeser
26citations -
Navigating the complexities of docking tools with nicotinic receptors and acetylcholine binding proteins in the realm of neonicotinoids2024 Ecotoxicology and Environmental Safety article Computer Science Computational Drug Discovery Methods Open access
Zakaria Bouchouireb, Damien Olivier‐Jimenez, Titouan Jaunet‐Lahary, Steeve Hervé Thany, Jean‐Yves Le Questel
14citations -
3DDPDs: describing protein dynamics for proteochemometric bioactivity prediction. A case for (mutant) G protein-coupled receptors2023 Journal of Cheminformatics article 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
6citations -
Direct particle–fluid simulation of spherical and ellipsoidal particles in turbulent pipe-free-jet flow2025 International Journal of Multiphase Flow article Chemical Engineering Particle Dynamics in Fluid Flows Open access
Thede Kiwitt, Matthias H. Meinke, Dominik J. Krug, Wolfgang Schröder
4citations -
Distributed Unsupervised Learning for Combinatorial User Assignment in mmWave Cell-Free Massive MIMO Using Graph Neural Networks2026 IEEE Transactions on Wireless Communications article Engineering Advanced MIMO Systems Optimization Open access
Bile Peng, Bihan Guo, Karl-Ludwig Besser, Luca Kunz, Zhengyang Li, Ramprasad Raghunath, +4 more
0citations