Structure-based drug design with geometric deep learning C Isert, K Atz, G Schneider Current Opinion in Structural Biology 79, 102548, 2023 | 77 | 2023 |
QMugs, quantum mechanical properties of drug-like molecules C Isert, K Atz, J Jiménez-Luna, G Schneider Scientific Data 9 (1), 273, 2022 | 68 | 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 | 38 | 2022 |
Machine Learning for Fast, Quantum Mechanics-Based Approximation of Drug Lipophilicity C Isert, JC Kromann, N Stiefl, G Schneider, RA Lewis ACS omega 8 (2), 2046-2056, 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 | 7 | 2024 |
QMugs 1.1: Quantum mechanical properties of organic compounds commonly encountered in reactivity datasets RM Neeser, C Isert, T Stuyver, G Schneider, CW Coley Chemical Data Collections 46, 101040, 2023 | 6 | 2023 |
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 | 5* | 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 | 5* | 2023 |
Translating from Proteins to Ribonucleic Acids for Ligand‐binding Site Detection L Möller, L Guerci, C Isert, K Atz, G Schneider Molecular Informatics 41 (10), 2200059, 2022 | 5 | 2022 |
Quantum Mechanics-based Geometric Deep Learning for Drug Discovery C Isert ETH Zurich, 2023 | | 2023 |