Papers matching “computational methods” 4,837
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A blueprint for high affinity SARS-CoV-2 Mpro inhibitors from activity-based compound library screening guided by analysis of protein dynamics2020 bioRxiv (Cold Spring Harbor Laboratory) preprint Computer Science Computational Drug Discovery Methods Open access
Jonas Goßen, Simone Albani, Anton Hanke, Benjamin Philipp Joseph, Cathrine C. Bergh, Maria Kuzikov, +14 more
5citations -
Expediting hit-to-lead progression in drug discovery through reaction prediction and multi-objective molecular optimization2025 ChemRxiv preprint Pharmacology, Toxicology and Pharmaceutics Computational Drug Discovery Methods Open access
David F. Nippa, Kenneth Atz, Yannick Stenzhorn, Alex T. Müller, Andreas Tosstorff, Jörg Benz, +17 more
3citations -
A thermo-coupled constitutive model for semi-crystalline polymers at finite strains: Application to varying degrees of crystallinity and temperatures2022 European Congress on Computational Methods in Applied Sciences and Engineering (ECCOMAS) conference-paper Engineering Elasticity and Material Modeling Open access
M. Reuvers, Birte Boes, S. Felder, T. Brepols, Stefanie Reese
2citations -
EnergyMinimizingDD.jl: Energy-minimizing domain decomposition for finite-element problems in Julia2026 Zenodo (CERN European Organization for Nuclear Research) software Engineering Advanced Numerical Methods in Computational Mathematics Open access
Lambert Theisen, Benjamin Stamm, Muhammad Hassan, Baraniak Jedrzej
1citations -
Expediting hit-to-lead progression in drug discovery through reaction prediction and multi-objective molecular optimization2025 ChemRxiv preprint Pharmacology, Toxicology and Pharmaceutics Computational Drug Discovery Methods Open access
David F. Nippa, Kenneth Atz, Yannick Stenzhorn, Alex T. Müller, Andreas Tosstorff, Jörg Benz, +17 more
1citations -
A Constructive Review on Pedestrian Action Detection, Recognition and Prediction2022 International Conference on Computing Advancements (ICCA) conference-paper Computer Science Human Pose and Action Recognition
Md. Akib Shahriar Khan, Md Jannatul Baki Showmik, Tanvir Ahmed, A F M Saifuddin Saif
1citations -
EnergyMinimizingDD.jl: Energy-minimizing domain decomposition for finite-element problems in Julia2026 Zenodo (CERN European Organization for Nuclear Research) software Engineering Advanced Numerical Methods in Computational Mathematics Open access
Lambert Theisen, Benjamin Stamm, Muhammad Hassan, Baraniak Jedrzej
0citations -
Reproducibility Archive for Explainable Machine Learning Integrating Quantum Mechanical Descriptors and Matched Molecular Pair Analysis for Scaffold-Generalizable Discovery of Soluble Epoxide Hydrolase Inhibitors.2026 Zenodo (CERN European Organization for Nuclear Research) dataset Pharmacology, Toxicology and Pharmaceutics Computational Drug Discovery Methods Open access
Dileep Kumar, Ajwin Joseph Martin, Maria Grishina, Mohd Shahbaaz
0citations