Jean-Louis Reymond

49 papers Journal 47Unranked 2
YearRankTypeTitle / Venue / Authors
2026 J jnl
Polypharmacology Browser PPB3: A Web-Based Deep Learning Tool for Target Prediction Using ChEMBL Data.
J. Chem. Inf. Model.
Maedeh Darsaraee, Sacha Javor, Jean-Louis Reymond
2025 J jnl
A View on Molecular Complexity from the GDB Chemical Space.
J. Chem. Inf. Model.
Ye Buehler, Jean-Louis Reymond
2025 J jnl
Chemical space as a unifying theme for chemistry.
J. Cheminformatics
Jean-Louis Reymond
2025 J jnl
GEDAN: Learning the Edit Costs for Graph Edit Distance.
CoRR
Francesco Leonardi, Markus Orsi, Jean-Louis Reymond, Kaspar Riesen
2024 J jnl
One chiral fingerprint to find them all.
J. Cheminformatics
Markus Orsi, Jean-Louis Reymond
2023 J jnl
Expanding Bioactive Fragment Space with the Generated Database GDB-13s.
J. Chem. Inf. Model.
Ye Buehler, Jean-Louis Reymond
2023 J jnl
Molecular Framework Analysis of the Generated Database GDB-13s.
J. Chem. Inf. Model.
Ye Buehler, Jean-Louis Reymond
2021 J jnl
Classifying natural products from plants, fungi or bacteria using the COCONUT database and machine learning.
J. Cheminformatics
Alice Capecchi, Jean-Louis Reymond
2021 J jnl
Mapping the space of chemical reactions using attention-based neural networks.
Nat. Mach. Intell.
Philippe Schwaller, Daniel Probst, Alain C. Vaucher, Vishnu H. Nair, David Kreutter, Teodoro Laino, Jean-Louis Reymond
2021 J jnl
Prediction of chemical reaction yields using deep learning.
Mach. Learn. Sci. Technol.
Philippe Schwaller, Alain C. Vaucher, Teodoro Laino, Jean-Louis Reymond
2020 J jnl
AiZynthFinder: a fast, robust and flexible open-source software for retrosynthetic planning.
J. Cheminformatics
Samuel Genheden, Amol Thakkar, Veronika Chadimová, Jean-Louis Reymond, Ola Engkvist, Esben Jannik Bjerrum
2020 J jnl
Mapping the Space of Chemical Reactions Using Attention-Based Neural Networks.
CoRR
Philippe Schwaller, Daniel Probst, Alain C. Vaucher, Vishnu H. Nair, David Kreutter, Teodoro Laino, Jean-Louis Reymond
2020 J jnl
One molecular fingerprint to rule them all: drugs, biomolecules, and the metabolome.
J. Cheminformatics
Alice Capecchi, Daniel Probst, Jean-Louis Reymond
2020 J jnl
Populating Chemical Space with Peptides Using a Genetic Algorithm.
J. Chem. Inf. Model.
Alice Capecchi, Alain Zhang, Jean-Louis Reymond
2020 J jnl
SMILES-based deep generative scaffold decorator for de-novo drug design.
J. Cheminformatics
Josep Arús-Pous, Atanas Patronov, Esben Jannik Bjerrum, Christian Tyrchan, Jean-Louis Reymond, Hongming Chen, Ola Engkvist
2020 J jnl
Visualization of very large high-dimensional data sets as minimum spanning trees.
J. Cheminformatics
Daniel Probst, Jean-Louis Reymond
2019 J jnl
Drug Analogs from Fragment-Based Long Short-Term Memory Generative Neural Networks.
J. Chem. Inf. Model.
Mahendra Awale, Finton Sirockin, Nikolaus Stiefl, Jean-Louis Reymond
2019 J jnl
Exploring the GDB-13 chemical space using deep generative models.
J. Cheminformatics
Josep Arús-Pous, Thomas Blaschke, Silas Ulander, Jean-Louis Reymond, Hongming Chen, Ola Engkvist
2019 — conf
Improving Deep Generative Models with Randomized SMILES.
ICANN (Workshop)
Josep Arús-Pous, Simon Johansson, Oleksii Prykhodko, Esben Jannik Bjerrum, Christian Tyrchan, Jean-Louis Reymond, Hongming Chen, Ola Engkvist
2019 — conf
Neural Network Guided Tree-Search Policies for Synthesis Planning.
ICANN (Workshop)
Amol Thakkar, Esben Jannik Bjerrum, Ola Engkvist, Jean-Louis Reymond
2019 J jnl
Polypharmacology Browser PPB2: Target Prediction Combining Nearest Neighbors with Machine Learning.
J. Chem. Inf. Model.
Mahendra Awale, Jean-Louis Reymond
2019 J jnl
Randomized SMILES strings improve the quality of molecular generative models.
J. Cheminformatics
Josep Arús-Pous, Simon Johansson, Oleksii Prykhodko, Esben Jannik Bjerrum, Christian Tyrchan, Jean-Louis Reymond, Hongming Chen, Ola Engkvist
2019 J jnl
Visualization of Very Large High-Dimensional Data Sets as Minimum Spanning Trees.
CoRR
Daniel Probst, Jean-Louis Reymond
2018 J jnl
A probabilistic molecular fingerprint for big data settings.
J. Cheminformatics
Daniel Probst, Jean-Louis Reymond
2018 J jnl
Exploring DrugBank in Virtual Reality Chemical Space.
J. Chem. Inf. Model.
Daniel Probst, Jean-Louis Reymond
2018 J jnl
FUn: a framework for interactive visualizations of large, high-dimensional datasets on the web.
Bioinform.
Daniel Probst, Jean-Louis Reymond
2018 J jnl
SmilesDrawer: Parsing and Drawing SMILES-Encoded Molecular Structures Using Client-Side JavaScript.
J. Chem. Inf. Model.
Daniel Probst, Jean-Louis Reymond
2017 J jnl
Fragment Database FDB-17.
J. Chem. Inf. Model.
Ricardo Visini, Mahendra Awale, Jean-Louis Reymond
2017 J jnl
Medicinal and Biological Chemistry (MBC) Library: An Efficient Source of New Hits.
J. Chem. Inf. Model.
Víctor Sebastián-Pérez, Carlos Roca, Mahendra Awale, Jean-Louis Reymond, Ana Martínez, Carmen Gil, Nuria E. Campillo
2017 J jnl
The polypharmacology browser: a web-based multi-fingerprint target prediction tool using ChEMBL bioactivity data.
J. Cheminformatics
Mahendra Awale, Jean-Louis Reymond
2017 J jnl
Virtual Exploration of the Ring Systems Chemical Universe.
J. Chem. Inf. Model.
Ricardo Visini, Josep Arús-Pous, Mahendra Awale, Jean-Louis Reymond
2017 J jnl
WebMolCS: A Web-Based Interface for Visualizing Molecules in Three-Dimensional Chemical Spaces.
J. Chem. Inf. Model.
Mahendra Awale, Daniel Probst, Jean-Louis Reymond
2016 J jnl
Web-based 3D-visualization of the DrugBank chemical space.
J. Cheminformatics
Mahendra Awale, Jean-Louis Reymond
2015 J jnl
PDB-Explorer: a web-based interactive map of the protein data bank in shape space.
BMC Bioinform.
Xian Jin, Mahendra Awale, Michaël Zasso, Daniel Kostro, Luc Patiny, Jean-Louis Reymond
2015 J jnl
Similarity Mapplet: Interactive Visualization of the Directory of Useful Decoys and ChEMBL in High Dimensional Chemical Spaces.
J. Chem. Inf. Model.
Mahendra Awale, Jean-Louis Reymond
2015 J jnl
Stereoselective virtual screening of the ZINC database using atom pair 3D-fingerprints.
J. Cheminformatics
Mahendra Awale, Xian Jin, Jean-Louis Reymond
2014 J jnl
"Social" Network of Isomers Based on Bond Count Distance: Algorithms.
J. Chem. Inf. Model.
Tina M. Kouri, Mahendra Awale, James K. Slyby, Jean-Louis Reymond, Dinesh P. Mehta
2014 J jnl
A multi-fingerprint browser for the ZINC database.
Nucleic Acids Res.
Mahendra Awale, Jean-Louis Reymond
2014 J jnl
Atom Pair 2D-Fingerprints Perceive 3D-Molecular Shape and Pharmacophores for Very Fast Virtual Screening of ZINC and GDB-17.
J. Chem. Inf. Model.
Mahendra Awale, Jean-Louis Reymond
2014 J jnl
Expanding the fragrance chemical space for virtual screening.
J. Cheminformatics
Lars Ruddigkeit, Mahendra Awale, Jean-Louis Reymond
2013 J jnl
MQN-Mapplet: Visualization of Chemical Space with Interactive Maps of DrugBank, ChEMBL, PubChem, GDB-11, and GDB-13.
J. Chem. Inf. Model.
Mahendra Awale, Ruud van Deursen, Jean-Louis Reymond
2013 J jnl
SMIfp (SMILES fingerprint) Chemical Space for Virtual Screening and Visualization of Large Databases of Organic Molecules.
J. Chem. Inf. Model.
Julian Schwartz, Mahendra Awale, Jean-Louis Reymond
2013 J jnl
Visualization and Virtual Screening of the Chemical Universe Database GDB-17.
J. Chem. Inf. Model.
Lars Ruddigkeit, Lorenz C. Blum, Jean-Louis Reymond
2012 J jnl
Enumeration of 166 Billion Organic Small Molecules in the Chemical Universe Database GDB-17.
J. Chem. Inf. Model.
Lars Ruddigkeit, Ruud van Deursen, Lorenz C. Blum, Jean-Louis Reymond
2011 J jnl
Discovery of α7-Nicotinic Receptor Ligands by Virtual Screening of the Chemical Universe Database GDB-13.
J. Chem. Inf. Model.
Lorenz C. Blum, Ruud van Deursen, Sonia Bertrand, Milena Mayer, Justus J. Bürgi, Daniel Bertrand, Jean-Louis Reymond
2011 J jnl
Visualisation and subsets of the chemical universe database GDB-13 for virtual screening.
J. Comput. Aided Mol. Des.
Lorenz C. Blum, Ruud van Deursen, Jean-Louis Reymond
2011 J jnl
Visualisation of the chemical space of fragments, lead-like and drug-like molecules in PubChem.
J. Comput. Aided Mol. Des.
Ruud van Deursen, Lorenz C. Blum, Jean-Louis Reymond
2010 J jnl
A Searchable Map of PubChem.
J. Chem. Inf. Model.
Ruud van Deursen, Lorenz C. Blum, Jean-Louis Reymond
2007 J jnl
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.
Tobias Fink, Jean-Louis Reymond