List of works - Daniel Probst

A Probabilistic Molecular Fingerprint for Big Data Settings

A probabilistic molecular fingerprint for big data settings

scientific article published on 18 December 2018

Chemical Space: Big Data Challenge for Molecular Diversity

scientific article

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

scientific article published on 13 July 2017

Communicating Near Real-Time Data During the COVID-19 Pandemic

scientific article published on 01 August 2020

Cover Picture: PubChem and ChEMBL beyond Lipinski (Mol. Inf. 5/2019)

scholarly article

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

scientific article

Deep Learning Invades Drug Design and Synthesis

scientific article published in February 2018

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

scientific article published on 4 September 2017

Exploring Chemical Space with Machine Learning

scientific article published on 01 December 2019

Exploring DrugBank in Virtual Reality Chemical Space

scientific article published on 24 August 2018

Exploring Drugbank in Virtual Reality Chemical Space

FUn: A Framework for Interactive Visualizations of Large, High Dimensional Datasets on the Web.

scientific article published on 24 November 2017

Frontiers in Medicinal Chemistry 2017 in Bern, Switzerland.

scientific article published on 22 September 2017

Language models can identify enzymatic binding sites in protein sequences

scholarly article

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

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

One Molecular Fingerprint to Rule them All: Drugs, Biomolecules, and the Metabolome

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

Optimizing TRPM4 inhibitors in the MHFP6 chemical space

scientific article published on 24 January 2019

PubChem and ChEMBL Beyond Lipinski

scientific article published on 15 February 2019

PubChem and ChEMBL beyond Lipinski

scientific article published on 07 March 2019

Reaction classification and yield prediction using the differential reaction fingerprint DRFP

scientific article published in January 2022

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

scientific article published on 19 December 2017

The name tells the story: Two-pore channels

scientific article published on 11 May 2020

Visualization of Very Large High-Dimensional Data Sets as Minimum Spanning Trees

preprint

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

article by Daniel Probst & Jean-Louis Reymond published 12 February 2020 in Journal of Cheminformatics

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

scientific article

List of works by Daniel Probst

A Probabilistic Molecular Fingerprint for Big Data Settings

A probabilistic molecular fingerprint for big data settings

Chemical Space: Big Data Challenge for Molecular Diversity

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

Communicating Near Real-Time Data During the COVID-19 Pandemic

Cover Picture: PubChem and ChEMBL beyond Lipinski (Mol. Inf. 5/2019)

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

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

Deep Learning Invades Drug Design and Synthesis

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

Exploring Chemical Space with Machine Learning

Exploring DrugBank in Virtual Reality Chemical Space

Exploring Drugbank in Virtual Reality Chemical Space

FUn: A Framework for Interactive Visualizations of Large, High Dimensional Datasets on the Web.

Frontiers in Medicinal Chemistry 2017 in Bern, Switzerland.

Language models can identify enzymatic binding sites in protein sequences

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

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

One Molecular Fingerprint to Rule them All: Drugs, Biomolecules, and the Metabolome

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

Optimizing TRPM4 inhibitors in the MHFP6 chemical space

PubChem and ChEMBL Beyond Lipinski

PubChem and ChEMBL beyond Lipinski

Reaction classification and yield prediction using the differential reaction fingerprint DRFP

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

The name tells the story: Two-pore channels

Visualization of Very Large High-Dimensional Data Sets as Minimum Spanning Trees

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

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