Papers matching “computational methods” 4,837
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Ligand Pose Predictions for Human G Protein-Coupled Receptors: Insights from the Amber-Based Hybrid Molecular Mechanics/Coarse-Grained Approach2020 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods
Ksenia Korshunova, Zeineb Si Chaib, Alejandro Giorgetti, Mercedes Alfonso‐Prieto, Paolo Carloni
16citations -
Expediting hit-to-lead progression in drug discovery through reaction prediction and multi-dimensional optimization2025 Nature Communications article 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
11citations -
Annotation of Allosteric Compounds to Enhance Bioactivity Modeling for Class A GPCRs2020 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods Open access
Lindsey Burggraaff, Amber van Veen, Chi Chung Lam, Herman van Vlijmen, Adriaan P. IJzerman, Gerard J. P. van Westen
10citations -
Multi-fidelity graph neural networks for predicting toluene/water partition coefficients2025 Journal of Cheminformatics article Pharmacology, Toxicology and Pharmaceutics Computational Drug Discovery Methods Open access
Thomas Nevolianis, Jan G. Rittig, Alexander Mitsos, Kai O. Leonhard
10citations -
Prediction of the Extent of Blood–Brain Barrier Transport Using Machine Learning and Integration into the LeiCNS-PK3.0 Model2025 Pharmaceutical Research article Pharmacology, Toxicology and Pharmaceutics Computational Drug Discovery Methods Open access
Berfin Gülave, Helle W. van den Maagdenberg, Luke van Boven, Gerard J. P. van Westen, Elizabeth C. M. de Lange, J. G. Coen van Hasselt
9citations -
Application of quantum-inspired generative models to small molecular datasets2023 IEEE International Conference on Quantum Computing and Engineering (QCE) conference-paper Computer Science Computational Drug Discovery Methods Open access
Charles Moussa, Hao Wang, Mauricio Araya‐Polo, Thomas Bäck, Vedran Dunjko
9citations -
Predicting clinical drug response from model systems by non-linear subspace-based transfer learning2020 bioRxiv (Cold Spring Harbor Laboratory) preprint Computer Science Computational Drug Discovery Methods Open access
Soufiane M. C. Mourragui, Marco Loog, Daniël J. Vis, Kat S Moore, Anna G. Manjón, Mark A. van de Wiel, +2 more
9citations -
Investigation of synergies between solar energy and high-temperature heat pumps for process heat applications in Germany using nonlinear techno-economic optimization2025 Energy Conversion and Management article Energy Solar Thermal and Photovoltaic Systems Open access
Matthias Loevenich, Martin Bähr, Rushit Kansara, Jürgen Dersch, Robert Pitz‐Paal
8citations -
Proteochemometric Modeling Identifies Chemically Diverse Norepinephrine Transporter Inhibitors2023 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods Open access
Brandon J. Bongers, Hubert J. Sijben, Peter B. R. Hartog, Andrey Tarnovskiy, Adriaan P. IJzerman, Laura H. Heitman, +1 more
8citations -
Predicted Adsorption Affinity for Enteric Microbial Metabolites to Metal and Carbon Nanomaterials2022 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods Open access
Bregje W. Brinkmann, Ankush Singhal, G. J. A. Sevink, Lisette Neeft, Martina G. Vijver, Willie J.G.M. Peijnenburg
7citations -
Structure-Based Discovery of Mouse Trace Amine-Associated Receptor 5 Antagonists2023 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods Open access
Alessandro Nicoli, Verena Weber, Carlotta Bon, Alexandra Steuer, Stefano Gustincich, Raul R. Gainetdinov, +3 more
7citations -
Multiple Poses and Thermodynamics of Ligands Targeting Protein Surfaces: The Case of Furosemide Binding to mitoNEET in Aqueous Solution2022 Frontiers in Cell and Developmental Biology article Computer Science Computational Drug Discovery Methods Open access
Gia Linh Hoang, Jonas Goßen, Riccardo Capelli, Toan T. Nguyen, Zhaoxi Sun, Ke Zuo, +3 more
6citations -
Mind the Retrosynthesis Gap: Bridging the divide between Single-step and Multi-step Retrosynthesis Prediction2022 arXiv (Cornell University) preprint Computer Science Computational Drug Discovery Methods Open access
Alan Kai Hassen, Paula Torren-Peraire, Samuel Genheden, Jonas Verhoeven, Mike Preuß, Igor V. Tetko
6citations -
Refining Ligand Poses in RNA/Ligand Complexes of Pharmaceutical Relevance: A Perspective by QM/MM Simulations and NMR Measurements2025 The Journal of Physical Chemistry Letters article Pharmacology, Toxicology and Pharmaceutics Computational Drug Discovery Methods Open access
Gia Linh Hoang, Manuel Röck, Aldo Tancredi, Thomas Magauer, Davide Mandelli, Jörg Bernhard Schulz, +4 more
5citations -
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