2021

(Preprint) Molecular Transformer-aided Biocatalysed Synthesis Planning
Daniel Probst, Matteo Manica, Yves Gaëtan Nana Teukam, Alessandro Castrogiovanni, Federico Paratore, Teodoro Laino, chemRxiv, 2021, doi:10.26434/chemrxiv.14639007.v1

(Preprint) Reaction Classification and Yield Prediction using the Differential Reaction Fingerprint DRFP
Daniel Probst, Philippe Schwaller, Jean-Louis Reymond, chemRxiv, 2021, doi:10.33774/chemrxiv-2021-mc870

Mapping the Space of Chemical Reactions using Attention-Based Neural Networks Philippe Schwaller, Daniel Probst, Alain C. Vaucher, Vishnu H Nair, Teodoro Laino, Jean-Louis Reymond, chemRxiv, 2020, doi:10.26434/chemrxiv.9897365.v3

2020

(Preprint) Time is of the essence: containment of the SARS-CoV-2 epidemic in Switzerland from February to May 2020 Christian L Althaus, Daniel Probst, Anthony Hauser, Julien L Riou, medRxiv, 2020

Communicating Near Real-Time Data During the COVID-19 Pandemic (Commentary)
Daniel Probst, Chimia, 2020, 74, 613

One molecular fingerprint to rule them all: drugs, biomolecules, and the metabolome
Alice Capecchi, Daniel Probst and Jean-Louis Reymond, J. Cheminformatics, 2020, doi:10.1186/s13321-020-00445-4

The name tells the story: Two-pore channels (commentary)
Paulina Stokłosa, Daniel Probst, Jean-Louis Reymond, Christine Peinelt, Cell Calcium, 2020, doi:10.1016/j.ceca.2020.102215

Visualization of very large high-dimensional data sets as minimum spanning trees
Daniel Probst, Jean-Louis Reymond, J. Cheminformatics, 2020, doi:10.1186/s13321-020-0416-x

2019

Exploring Chemical Space with Machine Learning
Josep Arús-Pous, Mahendra Awale, Daniel Probst, and Jean-Louis Reymond, Chimia, 2019, doi:10.2533/chimia.2019.1018

PubChem and ChEMBL Beyond Lipinski
Alice Capecchi, Mahendra Awale, Daniel Probst, Jean-Louis Reymond, Mol. Inform., 2019, 38(5), 1900016

Optimizing TRPM4 inhibitors in the MHFP6 chemical space
Clémence Delalande, Mahendra Awale, Matthias Rubin, Daniel Probst, Lijo C. Ozhathil, Jürg Gertsch, Hugues Abriel, Jean-Louis Reymond, Eur. J. Med. Chem., 2019, 166, 167-177

2018

A Probabilistic Molecular Fingerprint for Big Data Settings
Daniel Probst, Jean-Louis Reymond, J. Cheminformatics, 2018, 66(10), doi:10.1186/s13321-018-0321-8

Exploring DrugBank in Virtual Reality Chemical Space
Daniel Probst and Jean-Louis Reymond, J. Chem. Inf. Model., 2018, 58(9), 1731-1735

Deep Learning Invades Drug Design and Synthesis (commentary)
Josep Arús-Pous, Daniel Probst, and Jean-Louis Reymond, Chimia, 2018, 72(1), 70-71

SmilesDrawer: parsing and drawing SMILES-encoded molecular structures using client-side JavaScript
Daniel Probst and Jean-Louis Reymond, J. Chem. Inf. Model., 2018, 58(1), 1–7

2017

FUn: A Framework for Interactive Visualizations of Large, High Dimensional Datasets on the Web
Daniel Probst and Jean-Louis Reymond, Bioinformatics, 2017, 34(8), 1433-1435

Frontiers in Medicinal Chemistry 2017 in Bern, Switzerland
Daniel Probst, Marc Heitz, Marion Poirier, Bee Ha Gan, Clémence Delalande, Prof. Dr. Jean-Louis Reymond, ChemMedChem, 2017, 12(19), 1645-1651

Design, crystal structure and atomic force microscopy study of thioether ligated D,L-cyclic antimicrobial peptides against multidrug resistant Pseudomonas aeruginosa
Runze He, Ivan Dibonaventura, Ricardo Visini, Bee-Ha Gan, Yongchun Fu, Daniel Probst, Alexandre Luscher, Thilo Kohler, Christian van Delden, Achim Stocker, Wenjing Hong, Tamis Darbre and Jean-Louis Reymond, Chem. Sci., 2017, 8(11), 7464-7475

Chemical Space Guided Discovery of Antimicrobial Bridged Bicyclic Peptides Against Pseudomonas aeruginosa and its Biofilms
Ivan Dibonaventura, Xian Jin, Ricardo Visini, Daniel Probst, Sacha Javor, Bee-Ha Gan, Gaelle Michaud, Antonino Natalello, Silvia Maria Doglia, Thilo Kohler, Christian van Delden, Achim Stocker, Tamis Darbre and Jean-Louis Reymond, Chem. Sci., 2017, 8(10), 6784-98

WebMolCS: a Web-Based Interface for Visualizing Molecules in 3D Chemical Spaces
Mahendra Awale, Daniel Probst and Jean-Louis Reymond, J. Chem. Inf. Model., 2017, 57(4), 643–649