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Mahendra Awale
Mahendra Awale
Email verificata su dcb.unibe.ch
Titolo
Citata da
Citata da
Anno
Exploring chemical space for drug discovery using the chemical universe database
JL Reymond, M Awale
ACS chemical neuroscience 3 (9), 649-657, 2012
3162012
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
1132018
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
982017
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
782019
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
782014
Fragment database FDB-17
R Visini, M Awale, JL Reymond
Journal of chemical information and modeling 57 (4), 700-709, 2017
742017
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
722013
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
712013
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
662016
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
592017
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
572019
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
522015
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
452015
Expanding the fragrance chemical space for virtual screening
L Ruddigkeit, M Awale, JL Reymond
Journal of Cheminformatics 6, 1-12, 2014
442014
PubChem and CHEMBL beyond Lipinski
A Capecchi, M Awale, D Probst, JL Reymond
Molecular informatics 38 (5), 1900016, 2019
392019
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
392017
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
372015
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
372015
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
342017
A multi-fingerprint browser for the ZINC database
M Awale, JL Reymond
Nucleic acids research 42 (W1), W234-W239, 2014
342014
Il sistema al momento non può eseguire l'operazione. Riprova più tardi.
Articoli 1–20