| Geometric deep learning on molecular representations K Atz*, F Grisoni*, G Schneider Nature Machine Intelligence 3 (12), 1023-1032, 2021 | 356 | 2021 |
| Combining generative artificial intelligence and on-chip synthesis for de novo drug design F Grisoni, BJH Huisman, AL Button, M Moret, K Atz, D Merk, G Schneider Science Advances 7 (24), eabg3338, 2021 | 132 | 2021 |
| Structure-based drug design with geometric deep learning C Isert*, K Atz*, G Schneider Current Opinion in Structural Biology 79, 102548, 2023 | 118 | 2023 |
| Leveraging molecular structure and bioactivity with chemical language models for de novo drug design M Moret, I Pachon Angona, L Cotos, S Yan, K Atz, C Brunner, ... Nature Communications 14 (1), 114, 2023 | 110 | 2023 |
| QMugs, quantum mechanical properties of drug-like molecules C Isert*, K Atz*, J Jiménez-Luna, G Schneider Scientific Data 9 (1), 273, 2022 | 109 | 2022 |
| Δ-Quantum machine-learning for medicinal chemistry K Atz*, C Isert*, MNA Böcker, J Jiménez-Luna, G Schneider Physical Chemistry Chemical Physics 24 (18), 10775-10783, 2022 | 51 | 2022 |
| Mechanical stabilization of helical chirality in a macrocyclic oligothiophene KJ Weiland, T Brandl, K Atz, A Prescimone, D Häussinger, T Šolomek, ... Journal of the American Chemical Society 141 (5), 2104-2110, 2019 | 49 | 2019 |
| Enabling late-stage drug diversification by high-throughput experimentation with geometric deep learning DF Nippa*, K Atz*, R Hohler, AT Müller, A Marx, C Bartelmus, G Wuitschik, ... | 43 | 2022 |
| Development of high-specificity fluorescent probes to enable cannabinoid type 2 receptor studies in living cells RC Sarott, MV Westphal, P Pfaff, C Korn, DA Sykes, T Gazzi, B Brennecke, ... Journal of the American Chemical Society 142 (40), 16953-16964, 2020 | 42 | 2020 |
| Identification and preclinical development of a 2, 5, 6-trisubstituted fluorinated pyridine derivative as a radioligand for the positron emission tomography imaging of … A Haider, L Gobbi, J Kretz, C Ullmer, A Brink, M Honer, TJ Woltering, ... Journal of medicinal chemistry 63 (18), 10287-10306, 2020 | 39 | 2020 |
| Structure–activity relationship studies of pyridine-based ligands and identification of a fluorinated derivative for positron emission tomography imaging of cannabinoid type 2 … A Haider, J Kretz, L Gobbi, H Ahmed, K Atz, M Bürkler, C Bartelmus, ... Journal of medicinal chemistry 62 (24), 11165-11181, 2019 | 31 | 2019 |
| Prospective de novo drug design with deep interactome learning K Atz, L Cotos, C Isert, M Håkansson, D Focht, M Hilleke, DF Nippa, M Iff, ... Nature Communications 15 (1), 3408, 2024 | 28 | 2024 |
| Detection of cannabinoid receptor type 2 in native cells and zebrafish with a highly potent, cell-permeable fluorescent probe T Gazzi, B Brennecke, K Atz, C Korn, D Sykes, G Forn-Cuni, P Pfaff, ... Chemical Science 13 (19), 5539-5545, 2022 | 25* | 2022 |
| Cannabinoid receptor type 2 ligands: an analysis of granted patents since 2010 B Brennecke*, T Gazzi*, K Atz*, J Fingerle, P Kuner, T Schindler, G Weck, ... Pharmaceutical Patent Analyst 10 (3), 111-163, 2021 | 21 | 2021 |
| Leveraging molecular structure and bioactivity with chemical language models for de novo drug design S Yan, K Atz, C Brunner, M Baumgartner, F Grisoni, G Schneider Nat. Commun 14 (1), 114, 2023 | 19 | 2023 |
| Exploring protein–ligand binding affinity prediction with electron density-based geometric deep learning C Isert, K Atz, S Riniker, G Schneider RSC advances 14 (7), 4492-4502, 2024 | 14 | 2024 |
| Identifying opportunities for late-stage CH alkylation with high-throughput experimentation and in silico reaction screening DF Nippa, K Atz, AT Müller, J Wolfard, C Isert, M Binder, O Scheidegger, ... Communications Chemistry 6 (1), 256, 2023 | 9 | 2023 |
| NMR pseudocontact shifts in a symmetric protein homotrimer T Müntener, R Böhm, K Atz, D Häussinger, S Hiller Journal of biomolecular NMR 74, 413-419, 2020 | 8 | 2020 |
| Translating from proteins to ribonucleic acids for ligand‐binding site detection L Möller, L Guerci, C Isert, K Atz, G Schneider Molecular Informatics, 2022 | 6 | 2022 |
| G-PLIP: Knowledge graph neural network for structure-free protein-ligand affinity prediction SJ Crouzet, AM Lieberherr, K Atz, T Nilsson, L Sach-Peltason, AT Muller, ... bioRxiv, 2023.09. 01.555977, 2023 | 5* | 2023 |
Gisbert SchneiderETH ZurichVerified email at ethz.ch