publications

2022

1. Biocatalysed synthesis planning using data-driven learning

   Probst, Daniel, Manica, Matteo,  Teukam, Yves Gaetan Nana and 3 more authors

   Nature Communications 2022

   HTML
2. Reaction classification and yield prediction using the differential reaction fingerprint DRFP

   Probst, Daniel, Schwaller, Philippe,  and Reymond, Jean-Louis

   Digital Discovery 2022

2021

1. Identification of Enzymatic Active Sites with Unsupervised Language Modeling

   Dassi, Loic Kwate, Manica, Matteo,  Probst, Daniel and 3 more authors

   AI for Science: Mind the Gaps at NeurIPS 2021, ELLIS Machine Learning for Molecule Discovery Workshop 2021 2021

2020

1. Time is of the essence: containment of the SARS-CoV-2 epidemic in Switzerland from February to May 2020

   Althaus, Christian L,  Probst, Daniel,  Hauser, Anthony and 1 more author

   medRxiv 2020
2. Communicating Near Real-Time Data During the COVID-19 Pandemic

   Probst, Daniel

   CHIMIA International Journal for Chemistry 2020
3. One molecular fingerprint to rule them all: drugs, biomolecules, and the metabolome

   Capecchi, Alice,  Probst, Daniel,  and Reymond, Jean-Louis

   Journal of Cheminformatics 2020
4. The name tells the story: Two-pore channels

   Stokłosa, Paulina,  Probst, Daniel,  Reymond, Jean-Louis and 1 more author

   Cell Calcium 2020
5. Visualization of very large high-dimensional data sets as minimum spanning trees

   Probst, Daniel,  and Reymond, Jean-Louis

   Journal of Cheminformatics 2020

2019

1. Mapping the Space of Chemical Reactions using Attention-Based Neural Networks

   Schwaller, Philippe,  Probst, Daniel,  Vaucher, Alain C. and 3 more authors

   Sep 2019
2. PubChem and ChEMBL beyond Lipinski

   Capecchi, Alice, Awale, Mahendra,  Probst, Daniel and 1 more author

   Molecular Informatics Sep 2019
3. Optimizing TRPM4 inhibitors in the MHFP6 chemical space

   Delalande, Clémence, Awale, Mahendra,  Rubin, Matthias and 5 more authors

   European Journal of Medicinal Chemistry Mar 2019

2018

1. A probabilistic molecular fingerprint for big data settings

   Probst, Daniel,  and Reymond, Jean-Louis

   Journal of Cheminformatics Dec 2018
2. Exploring DrugBank in Virtual Reality Chemical Space

   Probst, Daniel,  and Reymond, Jean-Louis

   Journal of Chemical Information and Modeling Sep 2018
3. 

   FUn: a framework for interactive visualizations of large, high-dimensional datasets on the web

   Probst, Daniel,  and Reymond, Jean-Louis

   Bioinformatics Apr 2018
4. Deep Learning Invades Drug Design and Synthesis

   Arús-Pous, Josep,  Probst, Daniel,  and Reymond, Jean-Louis

   Chimia Feb 2018
5. SmilesDrawer: Parsing and Drawing SMILES-Encoded Molecular Structures Using Client-Side JavaScript

   Probst, Daniel,  and Reymond, Jean-Louis

   Journal of Chemical Information and Modeling Jan 2018

2017

1. Chemical Space: Big Data Challenge for Molecular Diversity

   Awale, Mahendra, Visini, Ricardo,  Probst, Daniel and 2 more authors

   Chimia Jan 2017
2. Design, crystal structure and atomic force microscopy study of thioether ligated D,L-cyclic antimicrobial peptides against multidrug resistant Pseudomonas aeruginosa

   He, Runze, Bonaventura, Ivan Di,  Visini, Ricardo and 8 more authors

   Chemical Science Oct 2017
3. Frontiers in Medicinal Chemistry 2017 in Bern, Switzerland

   Probst, Daniel, Heitz, Marc,  Poirier, Marion and 3 more authors

   ChemMedChem Oct 2017
4. WebMolCS: A Web-Based Interface for Visualizing Molecules in Three-Dimensional Chemical Spaces

   Awale, Mahendra,  Probst, Daniel,  and Reymond, Jean-Louis

   Journal of Chemical Information and Modeling Apr 2017
5. Chemical space guided discovery of antimicrobial bridged bicyclic peptides against Pseudomonas aeruginosa and its biofilms

   Bonaventura, Ivan Di, Jin, Xian,  Visini, Ricardo and 8 more authors

   Chemical Science Apr 2017