Visualization of very large high-dimensional data sets as minimum spanning trees von Probst, Daniel, Reymond, Jean-Louis

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One molecular fingerprint to rule them all: drugs, biomolecules, and the metabolome von Capecchi, Alice, Probst, Daniel, Reymond, Jean-Louis

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Transfer learning enables the molecular transformer to predict regio- and stereoselective reactions on carbohydrates von Pesciullesi, Giorgio, Schwaller, Philippe, Laino, Teodoro, Reymond, Jean-Louis

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Enumeration of 166 Billion Organic Small Molecules in the Chemical Universe Database GDB-17 von Ruddigkeit, Lars, van Deursen, Ruud, Blum, Lorenz C, Reymond, Jean-Louis

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A probabilistic molecular fingerprint for big data settings von Probst, Daniel, Reymond, Jean-Louis

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Inverse Polyamidoamine (i‐PAMAM) Dendrimer Antimicrobials von Bonvin, Etienne, Reymond, Jean‐Louis

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Prediction of chemical reaction yields using deep learning von Schwaller, Philippe, Vaucher, Alain C, Laino, Teodoro, Reymond, Jean-Louis

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An Immunomodulatory Peptide Dendrimer Inspired from Glatiramer Acetate von Erzina, Dina, Capecchi, Alice, Javor, Sacha, Reymond, Jean‐Louis

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AiZynthFinder: a fast, robust and flexible open-source software for retrosynthetic planning von Genheden, Samuel, Thakkar, Amol, Chadimová, Veronika, Reymond, Jean-Louis, Engkvist, Ola, Bjerrum, Esben

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Machine Learning Guided Discovery of Non‐Hemolytic Membrane Disruptive Anticancer Peptides von Zakharova, Elena, Orsi, Markus, Capecchi, Alice, Reymond, Jean‐Louis

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Classifying natural products from plants, fungi or bacteria using the COCONUT database and machine learning von Capecchi, Alice, Reymond, Jean-Louis

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SMILES-based deep generative scaffold decorator for de-novo drug design von Arús-Pous, Josep, Patronov, Atanas, Bjerrum, Esben Jannik, Tyrchan, Christian, Reymond, Jean-Louis, Chen, Hongming, Engkvist, Ola

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Mapping the space of chemical reactions using attention-based neural networks von Schwaller, Philippe, Probst, Daniel, Vaucher, Alain C., Nair, Vishnu H., Kreutter, David, Laino, Teodoro, Reymond, Jean-Louis

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FUn: a framework for interactive visualizations of large, high-dimensional datasets on the web von Probst, Daniel, Reymond, Jean-Louis

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SmilesDrawer: Parsing and Drawing SMILES-Encoded Molecular Structures Using Client-Side JavaScript von Probst, Daniel, Reymond, Jean-Louis

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Optimizing Phosphate Couplings for Dolichyl Diphosphochitobiose to Enable Protein N‐Glycosylation Studies von Meirelles, Matheus A., Reymond, Jean‐Louis

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Molecular Similarity for Drug Discovery, Target Prediction and Chemical Space Visualization von Reymond, Jean-Louis

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Retrosynthetic accessibility score (RAscore) - rapid machine learned synthesizability classification from AI driven retrosynthetic planning von Thakkar, Amol, Chadimová, Veronika, Bjerrum, Esben Jannik, Engkvist, Ola, Reymond, Jean-Louis

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Peptide Dendrimers: From Enzyme Models to Antimicrobials and Transfection Reagents von Reymond, Jean-Louis

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PubChem and ChEMBL beyond Lipinski von Capecchi, Alice, Awale, Mahendra, Probst, Daniel, Reymond, Jean‐Louis

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