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Accurate Prediction of GPCR Ligand Binding Affinity with Free Energy Perturbation2020 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods cited by 4 patents
Francesca Deflorian, Laura Pérez‐Benito, Eelke Bart Lenselink, Miles Congreve, Herman van Vlijmen, Jonathan S. Mason, +2 more
88citations -
Ontology pre-training improves machine learning-based predictions for metabolites2025 bioRxiv (Cold Spring Harbor Laboratory) preprint Computer Science Computational Drug Discovery Methods Open access
Charlotte Tumescheit, Martin Glauer, Simon Flügel, Martin F. Larralde, Fabian Neuhaus, Till Mossakowski, +1 more
0citations -
Solvation Free Energies of Anions: From Curated Reference Data to Predictive Models2025 Journal of the American Chemical Society article Computer Science Computational Drug Discovery Methods Open access
Thomas Nevolianis, Jonathan Wenyuan Zheng, Simon Müller, Matthias Baumann, Sofja Tshepelevitsh, Ivari Kaljurand, +4 more
11citations
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