| 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 | 326 | 2020 |
| Visualization of very large high-dimensional data sets as minimum spanning trees D Probst, JL Reymond Journal of Cheminformatics 12 (1), 12, 2020 | 265 | 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 | 261 | 2021 |
| A probabilistic molecular fingerprint for big data settings D Probst, JL Reymond Journal of cheminformatics 10, 1-12, 2018 | 145 | 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 | 107 | 2022 |
| Biocatalysed synthesis planning using data-driven learning D Probst, M Manica, YG Nana Teukam, A Castrogiovanni, F Paratore, ... Nature communications 13 (1), 964, 2022 | 85 | 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 | 69 | 2018 |
| 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 | 65 | 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 | 62 | 2018 |
| Exploring DrugBank in virtual reality chemical space D Probst, JL Reymond Journal of chemical information and modeling 58 (9), 1731-1735, 2018 | 53 | 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 | 53 | 2017 |
| PubChem and CHEMBL beyond Lipinski A Capecchi, M Awale, D Probst, JL Reymond Molecular informatics 38 (5), 1900016, 2019 | 47 | 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 | 28 | 2017 |
| Exploring chemical space with machine learning J Arús-Pous, M Awale, D Probst, JL Reymond Chimia 73 (12), 1018-1018, 2019 | 24 | 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 | 19 | 2019 |
| EnzymeMap: curation, validation and data-driven prediction of enzymatic reactions E Heid, D Probst, WH Green, GKH Madsen Chemical Science 14 (48), 14229-14242, 2023 | 14 | 2023 |
| 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 | 14 | 2020 |
| Aiming beyond slight increases in accuracy D Probst Nature Reviews Chemistry 7 (4), 227-228, 2023 | 9 | 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 | 8 | 2023 |
Jean-Louis ReymondUniversity of BernEmail verificata su unibe.ch