| Exploring chemical space for drug discovery using the chemical universe database JL Reymond, M Awale ACS chemical neuroscience 3 (9), 649-657, 2012 | 319 | 2012 |
| Polypharmacology browser PPB2: target prediction combining nearest neighbors with machine learning M Awale, JL Reymond Journal of chemical information and modeling 59 (1), 10-17, 2018 | 114 | 2018 |
| The polypharmacology browser: a web-based multi-fingerprint target prediction tool using ChEMBL bioactivity data M Awale, JL Reymond Journal of cheminformatics 9, 1-10, 2017 | 100 | 2017 |
| Mapping the azolog space enables the optical control of new biological targets J Morstein, M Awale, JL Reymond, D Trauner ACS central science 5 (4), 607-618, 2019 | 81 | 2019 |
| Atom pair 2D-fingerprints perceive 3D-molecular shape and pharmacophores for very fast virtual screening of ZINC and GDB-17 M Awale, JL Reymond Journal of chemical information and modeling 54 (7), 1892-1907, 2014 | 80 | 2014 |
| Fragment database FDB-17 R Visini, M Awale, JL Reymond Journal of chemical information and modeling 57 (4), 700-709, 2017 | 74 | 2017 |
| MQN-mapplet: visualization of chemical space with interactive maps of DrugBank, ChEMBL, PubChem, GDB-11, and GDB-13 M Awale, R Van Deursen, JL Reymond Journal of chemical information and modeling 53 (2), 509-518, 2013 | 72 | 2013 |
| SMIfp (SMILES fingerprint) chemical space for virtual screening and visualization of large databases of organic molecules J Schwartz, M Awale, JL Reymond Journal of chemical information and modeling 53 (8), 1979-1989, 2013 | 71 | 2013 |
| Discovery of a selective aurora a kinase inhibitor by virtual screening F Kilchmann, MJ Marcaida, S Kotak, T Schick, SD Boss, M Awale, ... Journal of medicinal chemistry 59 (15), 7188-7211, 2016 | 66 | 2016 |
| Chemical space: big data challenge for molecular diversity M Awale, R Visini, D Probst, J Arús-Pous, JL Reymond Chimia 71 (10), 661-661, 2017 | 59 | 2017 |
| Drug analogs from fragment-based long short-term memory generative neural networks M Awale, F Sirockin, N Stiefl, JL Reymond Journal of chemical information and modeling 59 (4), 1347-1356, 2019 | 57 | 2019 |
| Optimization of TRPV6 calcium channel inhibitors using a 3D ligand‐based virtual screening method C Simonin, M Awale, M Brand, R Van Deursen, J Schwartz, M Fine, ... Angewandte Chemie International Edition 54 (49), 14748-14752, 2015 | 54 | 2015 |
| Stereoselective virtual screening of the ZINC database using atom pair 3D-fingerprints M Awale, X Jin, JL Reymond Journal of cheminformatics 7, 1-15, 2015 | 47 | 2015 |
| Expanding the fragrance chemical space for virtual screening L Ruddigkeit, M Awale, JL Reymond Journal of Cheminformatics 6, 1-12, 2014 | 44 | 2014 |
| Medicinal and biological chemistry (MBC) library: an efficient source of new hits V Sebastián-Pérez, C Roca, M Awale, JL Reymond, A Martinez, C Gil, ... Journal of chemical information and modeling 57 (9), 2143-2151, 2017 | 42 | 2017 |
| PubChem and CHEMBL beyond Lipinski A Capecchi, M Awale, D Probst, JL Reymond Molecular informatics 38 (5), 1900016, 2019 | 40 | 2019 |
| PDB-Explorer: a web-based interactive map of the protein data bank in shape space X Jin, M Awale, M Zasso, D Kostro, L Patiny, JL Reymond BMC bioinformatics 16, 1-15, 2015 | 38 | 2015 |
| Discovery and characterization of a novel non-competitive inhibitor of the divalent metal transporter DMT1/SLC11A2 N Montalbetti, A Simonin, C Simonin, M Awale, JL Reymond, MA Hediger Biochemical pharmacology 96 (3), 216-224, 2015 | 37 | 2015 |
| Virtual exploration of the ring systems chemical universe R Visini, J Arús-Pous, M Awale, JL Reymond Journal of chemical information and modeling 57 (11), 2707-2718, 2017 | 35 | 2017 |
| A multi-fingerprint browser for the ZINC database M Awale, JL Reymond Nucleic acids research 42 (W1), W234-W239, 2014 | 35 | 2014 |
