The pocketome of G-protein-coupled receptors reveals previously untargeted allosteric sites JB Hedderich, M Persechino, K Becker, FM Heydenreich, T Gutermuth, ... Nature Communications 13 (1), 2567, 2022 | 68 | 2022 |
Redocking the PDB F Flachsenberg, C Ehrt, T Gutermuth, M Rarey Journal of Chemical Information and Modeling 64 (1), 219-237, 2023 | 12 | 2023 |
Modern machine‐learning for binding affinity estimation of protein–ligand complexes: Progress, opportunities, and challenges T Harren, T Gutermuth, C Grebner, G Hessler, M Rarey Wiley Interdisciplinary Reviews: Computational Molecular Science 14 (3), e1716, 2024 | 6 | 2024 |
Modeling with alternate locations in X-ray protein structures T Gutermuth, J Sieg, T Stohn, M Rarey Journal of Chemical Information and Modeling 63 (8), 2573-2585, 2023 | 4 | 2023 |
Full modification control over retrosynthetic routes for guided optimization of lead structures U Dolfus, H Briem, T Gutermuth, M Rarey Journal of Chemical Information and Modeling 63 (21), 6587-6597, 2023 | 2 | 2023 |
The pocketome of G protein-coupled receptors reveals previously untargeted allosteric sites P Kolb, J Hedderich, M Persechino, K Becker, F Heydenreich, ... | 2 | 2021 |
Combining crystallographic and binding affinity data towards a novel dataset of small molecule overlays S Hönig, T Gutermuth, C Ehrt, C Lemmen, M Rarey Journal of Computer-Aided Molecular Design 39 (1), 1-15, 2025 | | 2025 |