Daniel Probst

发表

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

C. Althaus, J. Riou, A. Hauser, 2020, medRxiv.

One molecular fingerprint to rule them all: drugs, biomolecules, and the metabolome

J. Reymond, D. Probst, A. Capecchi, 2020, Journal of Cheminformatics.

Visualization of very large high-dimensional data sets as minimum spanning trees pdf

Jean-Louis Reymond, Daniel Probst, J. Reymond, 2019, Journal of Cheminformatics.

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

Jean-Louis Reymond, Daniel Probst, J. Reymond, 2018, Bioinform..

Biocatalysed synthesis planning using data-driven learning

T. Laino, M. Manica, Federico Paratore, 2022, Nature Communications.

SmilesDrawer: Parsing and Drawing SMILES-Encoded Molecular Structures Using Client-Side JavaScript

Jean-Louis Reymond, Daniel Probst, J. Reymond, 2018, J. Chem. Inf. Model..

Mapping the space of chemical reactions using attention-based neural networks pdf

Jean-Louis Reymond, Daniel Probst, Alain C. Vaucher, 2020, Nature Machine Intelligence.

Explainable prediction of catalysing enzymes from reactions using multilayer perceptrons

Daniel Probst, 2023, bioRxiv.

Chemical Space: Big Data Challenge for Molecular Diversity.

Jean-Louis Reymond, Josep Arús-Pous, Daniel Probst, 2017, Chimia.

A probabilistic molecular fingerprint for big data settings

Jean-Louis Reymond, Daniel Probst, J. Reymond, 2018, Journal of Cheminformatics.

Chemical space guided discovery of antimicrobial bridged bicyclic peptides against Pseudomonas aeruginosa and its biofilms

A. Stocker, J. Reymond, S. Doglia, 2017, Chemical science.

Frontiers in Medicinal Chemistry 2017 in Bern, Switzerland

J. Reymond, D. Probst, M. Heitz, 2017, ChemMedChem.

PubChem and ChEMBL beyond Lipinski

J. Reymond, D. Probst, M. Awale, 2019, Molecular informatics.

Social and environmental impact of recent developments in machine learning on biology and chemistry research

Daniel Probst, 2022, ArXiv.

Aiming beyond slight increases in accuracy

Daniel Probst, 2023, Nature Reviews Chemistry.

Exploring DrugBank in Virtual Reality Chemical Space

J. Reymond, Daniel Probst, 2018, Journal of Chemical Information and Modeling.

WebMolCS: A Web-Based Interface for Visualizing Molecules in Three-Dimensional Chemical Spaces

Daniel Probst, Mahendra Awale, Jean-Louis Reymond, 2017, J. Chem. Inf. Model..

Design, crystal structure and atomic force microscopy study of thioether ligated d,l-cyclic antimicrobial peptides against multidrug resistant Pseudomonas aeruginosa.

A. Stocker, J. Reymond, D. Probst, 2017, Chemical science.

Reaction classification and yield prediction using the differential reaction fingerprint DRFP

Jean-Louis Reymond, Daniel Probst, Philippe Schwaller, 2021, Digital discovery.

Identification of Enzymatic Active Sites with Unsupervised Language Modeling

P. Schwaller, T. Laino, M. Manica, 2021 .

Data-Driven Chemical Reaction Classification, Fingerprinting and Clustering using Attention-Based Neural Networks

Alain C. Vaucher, Vishnu H. Nair, P. Schwaller, 2019 .

WebMolCS: A Web-Based Interface for Visualizing Molecules in Three-Dimensional Chemical Spaces

J. Reymond, M. Awale, Daniel Probst, 2017, J. Chem. Inf. Model..

Biocatalysed synthesis planning using data-driven learning

T. Laino, M. Manica, Federico Paratore, 2022, Nature Communications.

Molecular Transformer-aided Biocatalysed Synthesis Planning

T. Laino, D. Probst, Matteo Manica, 2021 .