Mahendra Awale
Mahendra Awale
dcb.unibe.ch üzerinde doğrulanmış e-posta adresine sahip
Başlık
Alıntı yapanlar
Alıntı yapanlar
Yıl
Exploring chemical space for drug discovery using the chemical universe database
JL Reymond, M Awale
ACS chemical neuroscience 3 (9), 649-657, 2012
1902012
The polypharmacology browser: a web-based multi-fingerprint target prediction tool using ChEMBL bioactivity data
M Awale, JL Reymond
Journal of cheminformatics 9 (1), 1-10, 2017
522017
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
512013
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
462014
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
462013
Fragment database FDB-17
R Visini, M Awale, JL Reymond
Journal of chemical information and modeling 57 (4), 700-709, 2017
442017
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
432016
Stereoselective virtual screening of the ZINC database using atom pair 3D-fingerprints
M Awale, X Jin, JL Reymond
Journal of cheminformatics 7 (1), 1-15, 2015
352015
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
342018
A multi-fingerprint browser for the ZINC database
M Awale, JL Reymond
Nucleic acids research 42 (W1), W234-W239, 2014
332014
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
312015
Chemical space: big data challenge for molecular diversity
M Awale, R Visini, D Probst, J Arús-Pous, JL Reymond
CHIMIA International Journal for Chemistry 71 (10), 661-666, 2017
302017
Homology modeling and atomic level binding study of Leishmania MAPK with inhibitors
M Awale, V Kumar, P Saravanan, CG Mohan
Journal of molecular modeling 16 (3), 475-488, 2010
292010
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
282019
Expanding the fragrance chemical space for virtual screening
L Ruddigkeit, M Awale, JL Reymond
Journal of cheminformatics 6 (1), 1-12, 2014
282014
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
252019
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), 1-15, 2015
252015
Similarity mapplet: interactive visualization of the directory of useful decoys and chembl in high dimensional chemical spaces
M Awale, JL Reymond
Journal of chemical information and modeling 55 (8), 1509-1516, 2015
242015
WebMolCS: a web-based interface for visualizing molecules in three-dimensional chemical spaces
M Awale, D Probst, JL Reymond
Journal of chemical information and modeling 57 (4), 643-649, 2017
222017
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
212017
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Makaleler 1–20