Jean-Louis Reymond

Publication Activity (10 Years)

Years Active: 2007-2024
Publications (10 Years): 29

Top Topics

Nearest Neighbor

Interactive Visualizations

Chemical Reaction

Top Venues

J. Chem. Inf. Model.

J. Cheminformatics

ICANN (Workshop)

Publications

Markus Orsi, Jean-Louis Reymond
One chiral fingerprint to find them all. J. Cheminformatics 16 (1) (2024)
Ye Buehler, Jean-Louis Reymond
Molecular Framework Analysis of the Generated Database GDB-13s. J. Chem. Inf. Model. 63 (2) (2023)
Ye Buehler, Jean-Louis Reymond
Expanding Bioactive Fragment Space with the Generated Database GDB-13s. J. Chem. Inf. Model. 63 (20) (2023)
Philippe Schwaller, Daniel Probst, Alain C. Vaucher, Vishnu H. Nair, David Kreutter, Teodoro Laino, Jean-Louis Reymond
Mapping the space of chemical reactions using attention-based neural networks. Nat. Mach. Intell. 3 (2) (2021)
Alice Capecchi, Jean-Louis Reymond
Classifying natural products from plants, fungi or bacteria using the COCONUT database and machine learning. J. Cheminformatics 13 (1) (2021)
Philippe Schwaller, Alain C. Vaucher, Teodoro Laino, Jean-Louis Reymond
Prediction of chemical reaction yields using deep learning. Mach. Learn. Sci. Technol. 2 (1) (2021)
Alice Capecchi, Daniel Probst, Jean-Louis Reymond
One molecular fingerprint to rule them all: drugs, biomolecules, and the metabolome. J. Cheminformatics 12 (1) (2020)
Alice Capecchi, Alain Zhang, Jean-Louis Reymond
Populating Chemical Space with Peptides Using a Genetic Algorithm. J. Chem. Inf. Model. 60 (1) (2020)
Josep Arús-Pous, Atanas Patronov, Esben Jannik Bjerrum, Christian Tyrchan, Jean-Louis Reymond, Hongming Chen, Ola Engkvist
SMILES-based deep generative scaffold decorator for de-novo drug design. J. Cheminformatics 12 (1) (2020)
Daniel Probst, Jean-Louis Reymond
Visualization of very large high-dimensional data sets as minimum spanning trees. J. Cheminformatics 12 (1) (2020)
Philippe Schwaller, Daniel Probst, Alain C. Vaucher, Vishnu H. Nair, David Kreutter, Teodoro Laino, Jean-Louis Reymond
Mapping the Space of Chemical Reactions Using Attention-Based Neural Networks. CoRR (2020)
Samuel Genheden, Amol Thakkar, Veronika Chadimová, Jean-Louis Reymond, Ola Engkvist, Esben Jannik Bjerrum
AiZynthFinder: a fast, robust and flexible open-source software for retrosynthetic planning. J. Cheminformatics 12 (1) (2020)
Mahendra Awale, Jean-Louis Reymond
Polypharmacology Browser PPB2: Target Prediction Combining Nearest Neighbors with Machine Learning. J. Chem. Inf. Model. 59 (1) (2019)
Mahendra Awale, Finton Sirockin, Nikolaus Stiefl, Jean-Louis Reymond
Drug Analogs from Fragment-Based Long Short-Term Memory Generative Neural Networks. J. Chem. Inf. Model. 59 (4) (2019)
Josep Arús-Pous, Simon Johansson, Oleksii Prykhodko, Esben Jannik Bjerrum, Christian Tyrchan, Jean-Louis Reymond, Hongming Chen, Ola Engkvist
Improving Deep Generative Models with Randomized SMILES. ICANN (Workshop) (2019)
Josep Arús-Pous, Thomas Blaschke, Silas Ulander, Jean-Louis Reymond, Hongming Chen, Ola Engkvist
Exploring the GDB-13 chemical space using deep generative models. J. Cheminformatics 11 (1) (2019)
Amol Thakkar, Esben Jannik Bjerrum, Ola Engkvist, Jean-Louis Reymond
Neural Network Guided Tree-Search Policies for Synthesis Planning. ICANN (Workshop) (2019)
Josep Arús-Pous, Simon Johansson, Oleksii Prykhodko, Esben Jannik Bjerrum, Christian Tyrchan, Jean-Louis Reymond, Hongming Chen, Ola Engkvist
Randomized SMILES strings improve the quality of molecular generative models. J. Cheminformatics 11 (1) (2019)
Daniel Probst, Jean-Louis Reymond
Visualization of Very Large High-Dimensional Data Sets as Minimum Spanning Trees. CoRR (2019)
Daniel Probst, Jean-Louis Reymond
Exploring DrugBank in Virtual Reality Chemical Space. J. Chem. Inf. Model. 58 (9) (2018)
Daniel Probst, Jean-Louis Reymond
SmilesDrawer: Parsing and Drawing SMILES-Encoded Molecular Structures Using Client-Side JavaScript. J. Chem. Inf. Model. 58 (1) (2018)
Daniel Probst, Jean-Louis Reymond
FUn: a framework for interactive visualizations of large, high-dimensional datasets on the web. Bioinform. 34 (8) (2018)
Daniel Probst, Jean-Louis Reymond
A probabilistic molecular fingerprint for big data settings. J. Cheminformatics 10 (1) (2018)
Mahendra Awale, Jean-Louis Reymond
The polypharmacology browser: a web-based multi-fingerprint target prediction tool using ChEMBL bioactivity data. J. Cheminformatics 9 (1) (2017)
Ricardo Visini, Mahendra Awale, Jean-Louis Reymond
Fragment Database FDB-17. J. Chem. Inf. Model. 57 (4) (2017)
Víctor Sebastián-Pérez, Carlos Roca, Mahendra Awale, Jean-Louis Reymond, Ana Martínez, Carmen Gil, Nuria E. Campillo
Medicinal and Biological Chemistry (MBC) Library: An Efficient Source of New Hits. J. Chem. Inf. Model. 57 (9) (2017)
Mahendra Awale, Daniel Probst, Jean-Louis Reymond
WebMolCS: A Web-Based Interface for Visualizing Molecules in Three-Dimensional Chemical Spaces. J. Chem. Inf. Model. 57 (4) (2017)
Ricardo Visini, Josep Arús-Pous, Mahendra Awale, Jean-Louis Reymond
Virtual Exploration of the Ring Systems Chemical Universe. J. Chem. Inf. Model. 57 (11) (2017)
Mahendra Awale, Jean-Louis Reymond
Web-based 3D-visualization of the DrugBank chemical space. J. Cheminformatics 8 (1) (2016)
Xian Jin, Mahendra Awale, Michaël Zasso, Daniel Kostro, Luc Patiny, Jean-Louis Reymond
PDB-Explorer: a web-based interactive map of the protein data bank in shape space. BMC Bioinform. 16 (2015)
Mahendra Awale, Xian Jin, Jean-Louis Reymond
Stereoselective virtual screening of the ZINC database using atom pair 3D-fingerprints. J. Cheminformatics 7 (2015)
Mahendra Awale, Jean-Louis Reymond
Similarity Mapplet: Interactive Visualization of the Directory of Useful Decoys and ChEMBL in High Dimensional Chemical Spaces. J. Chem. Inf. Model. 55 (8) (2015)
Mahendra Awale, Jean-Louis Reymond
Atom Pair 2D-Fingerprints Perceive 3D-Molecular Shape and Pharmacophores for Very Fast Virtual Screening of ZINC and GDB-17. J. Chem. Inf. Model. 54 (7) (2014)
Lars Ruddigkeit, Mahendra Awale, Jean-Louis Reymond
Expanding the fragrance chemical space for virtual screening. J. Cheminformatics 6 (1) (2014)
Mahendra Awale, Jean-Louis Reymond
A multi-fingerprint browser for the ZINC database. Nucleic Acids Res. 42 (Webserver-Issue) (2014)
Tina M. Kouri, Mahendra Awale, James K. Slyby, Jean-Louis Reymond, Dinesh P. Mehta
"Social" Network of Isomers Based on Bond Count Distance: Algorithms. J. Chem. Inf. Model. 54 (1) (2014)
Julian Schwartz, Mahendra Awale, Jean-Louis Reymond
SMIfp (SMILES fingerprint) Chemical Space for Virtual Screening and Visualization of Large Databases of Organic Molecules. J. Chem. Inf. Model. 53 (8) (2013)
Lars Ruddigkeit, Lorenz C. Blum, Jean-Louis Reymond
Visualization and Virtual Screening of the Chemical Universe Database GDB-17. J. Chem. Inf. Model. 53 (1) (2013)
Mahendra Awale, Ruud van Deursen, Jean-Louis Reymond
MQN-Mapplet: Visualization of Chemical Space with Interactive Maps of DrugBank, ChEMBL, PubChem, GDB-11, and GDB-13. J. Chem. Inf. Model. 53 (2) (2013)
Lars Ruddigkeit, Ruud van Deursen, Lorenz C. Blum, Jean-Louis Reymond
Enumeration of 166 Billion Organic Small Molecules in the Chemical Universe Database GDB-17. J. Chem. Inf. Model. 52 (11) (2012)
Ruud van Deursen, Lorenz C. Blum, Jean-Louis Reymond
Visualisation of the chemical space of fragments, lead-like and drug-like molecules in PubChem. J. Comput. Aided Mol. Des. 25 (7) (2011)
Lorenz C. Blum, Ruud van Deursen, Jean-Louis Reymond
Visualisation and subsets of the chemical universe database GDB-13 for virtual screening. J. Comput. Aided Mol. Des. 25 (7) (2011)
Lorenz C. Blum, Ruud van Deursen, Sonia Bertrand, Milena Mayer, Justus J. Bürgi, Daniel Bertrand, Jean-Louis Reymond
Discovery of α7-Nicotinic Receptor Ligands by Virtual Screening of the Chemical Universe Database GDB-13. J. Chem. Inf. Model. 51 (12) (2011)
Ruud van Deursen, Lorenz C. Blum, Jean-Louis Reymond
A Searchable Map of PubChem. J. Chem. Inf. Model. 50 (11) (2010)
Tobias Fink, Jean-Louis Reymond
Virtual Exploration of the Chemical Universe up to 11 Atoms of C, N, O, F: Assembly of 26.4 Million Structures (110.9 Million Stereoisomers) and Analysis for New Ring Systems, Stereochemistry, Physicochemical Properties, Compound Classes, and Drug Discovery. J. Chem. Inf. Model. 47 (2) (2007)