Publications

PubChem and ChEMBL Beyond Lipinski Alice Capecchi, Mahendra Awale, Daniel Probst, Jean-Louis Reymond, Mol. Inform., 2019, doi:10.1002/minf.201900016

Optimizing TRPM4 inhibitors in the MHFP6 chemical space Clémence Delalande, Mahendra Awale, Matthias Rubin, Daniel Probst, Lijo C. Ozhathil, Jürg Gertsch, Hugues Abriel, Jean-Louis Reymond, Eur. J. Med. Chem., 2019, 166, 167-177

A Probabilistic Molecular Fingerprint for Big Data Settings Daniel Probst, Jean-Louis Reymond, J. Cheminformatics, 2018, 66(10), doi:10.1186/s13321-018-0321-8

Exploring DrugBank in Virtual Reality Chemical Space Daniel Probst and Jean-Louis Reymond, J. Chem. Inf. Model., 2018, 58(9), 1731-1735

Deep Learning Invades Drug Design and Synthesis (commentary) J58 (9)osep Arús-Pous, Daniel Probst, and Jean-Louis Reymond, Chimia, 2018, 72(1), 70-71

SmilesDrawer: parsing and drawing SMILES-encoded molecular structures using client-side JavaScript Daniel Probst and Jean-Louis Reymond, J. Chem. Inf. Model., 2018, 58(1), 1–7

FUn: A Framework for Interactive Visualizations of Large, High Dimensional Datasets on the Web Daniel Probst and Jean-Louis Reymond, Bioinformatics, 2017, 34(8), 1433-1435

Chemical Space: Big Data Challenge for Molecular Diversity Awale M, Visini R, Probst D, Arús-Pous J, Reymond JL. Chimia, 2017, 71(10), 661-666

Frontiers in Medicinal Chemistry 2017 in Bern, Switzerland Daniel Probst, Marc Heitz, Marion Poirier, Bee Ha Gan, Clémence Delalande, Prof. Dr. Jean-Louis Reymond, ChemMedChem, 2017, 12(19), 1645-1651

Design, crystal structure and atomic force microscopy study of thioether ligated D,L-cyclic antimicrobial peptides against multidrug resistant Pseudomonas aeruginosa Runze He, Ivan Dibonaventura, Ricardo Visini, Bee-Ha Gan, Yongchun Fu, Daniel Probst,  Alexandre Luscher, Thilo Kohler, Christian van Delden, Achim Stocker, Wenjing Hong, Tamis Darbre and Jean-Louis Reymond, Chem. Sci., 2017, 8(11), 7464-7475

Chemical Space Guided Discovery of Antimicrobial Bridged Bicyclic Peptides Against Pseudomonas aeruginosa and its Biofilms Ivan Dibonaventura, Xian Jin, Ricardo Visini, Daniel Probst, Sacha Javor, Bee-Ha Gan, Gaelle Michaud, Antonino Natalello, Silvia Maria Doglia, Thilo Kohler, Christian van Delden, Achim Stocker, Tamis Darbre and Jean-Louis Reymond, Chem. Sci., 2017, 8(10), 6784-98

WebMolCS: a Web-Based Interface for Visualizing Molecules in 3D Chemical Spaces Mahendra Awale, Daniel Probst and Jean-Louis Reymond, J. Chem. Inf. Model., 2017, 57(4), 643–649