| One molecular fingerprint to rule them all: drugs, biomolecules, and the metabolome A Capecchi, D Probst, JL Reymond Journal of cheminformatics 12, 1-15, 2020 | 257 | 2020 |
| Visualization of very large high-dimensional data sets as minimum spanning trees D Probst, JL Reymond Journal of Cheminformatics 12 (1), 12, 2020 | 210 | 2020 |
| Mapping the space of chemical reactions using attention-based neural networks P Schwaller, D Probst, AC Vaucher, VH Nair, D Kreutter, T Laino, ... Nature machine intelligence 3 (2), 144-152, 2021 | 209 | 2021 |
| A probabilistic molecular fingerprint for big data settings D Probst, JL Reymond Journal of cheminformatics 10, 1-12, 2018 | 121 | 2018 |
| Reaction classification and yield prediction using the differential reaction fingerprint DRFP D Probst, P Schwaller, JL Reymond Digital discovery 1 (2), 91-97, 2022 | 83 | 2022 |
| SmilesDrawer: parsing and drawing SMILES-encoded molecular structures using client-side JavaScript D Probst, JL Reymond Journal of chemical information and modeling 58 (1), 1-7, 2018 | 64 | 2018 |
| Biocatalysed synthesis planning using data-driven learning D Probst, M Manica, YG Nana Teukam, A Castrogiovanni, F Paratore, ... Nature communications 13 (1), 964, 2022 | 62 | 2022 |
| Chemical space: big data challenge for molecular diversity M Awale, R Visini, D Probst, J Arús-Pous, JL Reymond Chimia 71 (10), 661-661, 2017 | 59 | 2017 |
| FUn: a framework for interactive visualizations of large, high-dimensional datasets on the web D Probst, JL Reymond Bioinformatics 34 (8), 1433-1435, 2018 | 58 | 2018 |
| Exploring DrugBank in virtual reality chemical space D Probst, JL Reymond Journal of chemical information and modeling 58 (9), 1731-1735, 2018 | 48 | 2018 |
| Chemical space guided discovery of antimicrobial bridged bicyclic peptides against Pseudomonas aeruginosa and its biofilms I Di Bonaventura, X Jin, R Visini, D Probst, S Javor, BH Gan, G Michaud, ... Chemical science 8 (10), 6784-6798, 2017 | 48 | 2017 |
| PubChem and CHEMBL beyond Lipinski A Capecchi, M Awale, D Probst, JL Reymond Molecular informatics 38 (5), 1900016, 2019 | 40 | 2019 |
| WebMolCS: a web-based interface for visualizing molecules in three-dimensional chemical spaces M Awale, D Probst, JL Reymond Journal of chemical information and modeling 57 (4), 643-649, 2017 | 33 | 2017 |
| Design, crystal structure and atomic force microscopy study of thioether ligated d, l-cyclic antimicrobial peptides against multidrug resistant Pseudomonas aeruginosa R He, I Di Bonaventura, R Visini, BH Gan, Y Fu, D Probst, A Lüscher, ... Chemical science 8 (11), 7464-7475, 2017 | 25 | 2017 |
| Exploring chemical space with machine learning J Arús-Pous, M Awale, D Probst, JL Reymond Chimia 73 (12), 1018-1018, 2019 | 22 | 2019 |
| Optimizing TRPM4 inhibitors in the MHFP6 chemical space C Delalande, M Awale, M Rubin, D Probst, LC Ozhathil, J Gertsch, ... European journal of medicinal chemistry 166, 167-177, 2019 | 18 | 2019 |
| Time is of the essence: containment of the SARS-CoV-2 epidemic in Switzerland from February to May 2020 CL Althaus, D Probst, A Hauser, J Riou MedRxiv, 2020.07. 21.20158014, 2020 | 13 | 2020 |
| Deep Learning Invades Drug Design and Synthesis: Medical Chemistry and Chemical Biology Highlights J Arús-Pous, D Probst, JL Reymond Chimia 72 (1-2), 70-70, 2018 | 8 | 2018 |
| Aiming beyond slight increases in accuracy D Probst Nature Reviews Chemistry 7 (4), 227-228, 2023 | 7 | 2023 |
| Quantum chemical data generation as fill-in for reliability enhancement of machine-learning reaction and retrosynthesis planning A Toniato, JP Unsleber, AC Vaucher, T Weymuth, D Probst, T Laino, ... Digital Discovery 2 (3), 663-673, 2023 | 6 | 2023 |
Jean-Louis ReymondUniversity of BernVerified email at unibe.ch
