Awale, Mahendra : rechercher sur Z-Library

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1

Exploring Chemical Space for Drug Discovery Using the Chemical Universe Database

Reymond, Jean-Louis, Awale, Mahendra

Journal:

ACS Chemical Neuroscience

Année:

2012

Langue:

english

Fichier:

PDF, 2.73 MB

english, 2012

2

MQN-Mapplet: Visualization of Chemical Space with Interactive Maps of DrugBank, ChEMBL, PubChem, GDB-11, and GDB-13

Awale, Mahendra, van Deursen, Ruud, Reymond, Jean-Louis

Journal:

Journal of Chemical Information and Modeling

Année:

2013

Langue:

english

Fichier:

PDF, 4.31 MB

english, 2013

3

Discovery and characterization of a novel non-competitive inhibitor of the divalent metal transporter DMT1/SLC11A2

Montalbetti, Nicolas, Simonin, Alexandre, Simonin, Céline, Awale, Mahendra, Reymond, Jean-Louis, Hediger, Matthias A.

Journal:

Biochemical Pharmacology

Année:

2015

Langue:

english

Fichier:

PDF, 1.53 MB

english, 2015

4

The polypharmacology browser: a web-based multi-fingerprint target prediction tool using ChEMBL bioactivity data

Awale, Mahendra, Reymond, Jean-Louis

Journal:

Journal of Cheminformatics

Année:

2017

Langue:

english

Fichier:

PDF, 1.64 MB

english, 2017

5

PubChem and ChEMBL beyond Lipinski

Capecchi, Alice, Awale, Mahendra, Probst, Daniel, Reymond, Jean-Louis

Journal:

Molecular Informatics

Année:

2019

Langue:

english

Fichier:

PDF, 8.81 MB

english, 2019

6

Cover Picture: PubChem and ChEMBL beyond Lipinski (Mol. Inf. 5/2019)

Capecchi, Alice, Awale, Mahendra, Probst, Daniel, Reymond, Jean‐Louis

Journal:

Molecular Informatics

Année:

2019

Fichier:

PDF, 3.81 MB

2019

7

3D-QSAR CoMFA analysis of C5 substituted pyrrolotriazines as HER2 (ErbB2) inhibitors

Mahendra Awale, C. Gopi Mohan

Journal:

Journal of Molecular Graphics and Modelling

Année:

2008

Langue:

english

Fichier:

PDF, 418 KB

english, 2008

8

Molecular docking guided 3D-QSAR CoMFA analysis of N-4-Pyrimidinyl-1H-indazol-4-amine inhibitors of leukocyte-specific protein tyrosine kinase

Mahendra Awale, C. Gopi Mohan

Journal:

Journal of Molecular Modeling

Année:

2008

Langue:

english

Fichier:

PDF, 356 KB

english, 2008

9

Homology modeling and atomic level binding study ofLeishmaniaMAPK with inhibitors

Mahendra Awale, Vivek Kumar, Parameswaran Saravanan, C. Gopi Mohan

Journal:

Journal of Molecular Modeling

Année:

2010

Langue:

english

Fichier:

PDF, 566 KB

english, 2010

10

Cluster analysis of the DrugBank chemical space using molecular quantum numbers

Mahendra Awale, Jean-Louis Reymond

Journal:

Bioorganic & Medicinal Chemistry

Année:

2012

Langue:

english

Fichier:

PDF, 964 KB

english, 2012

11

SMIfp (SMILES fingerprint) Chemical Space for Virtual Screening and Visualization of Large Databases of Organic Molecules

Schwartz, Julian, Awale, Mahendra, Reymond, Jean-Louis

Journal:

Journal of Chemical Information and Modeling

Année:

2013

Langue:

english

Fichier:

PDF, 875 KB

english, 2013

12

Mining the depths of chemical space for new nicotinic ligands

Ruddigkeit, Lars, Awale, Mahendra, Reymond, Jean-Louis

Journal:

Biochemical Pharmacology

Année:

2013

Langue:

english

Fichier:

PDF, 187 KB

english, 2013

13

Expanding the fragrance chemical space for virtual screening

Ruddigkeit, Lars, Awale, Mahendra, Reymond, Jean-Louis

Journal:

Journal of Cheminformatics

Année:

2014

Langue:

english

Fichier:

PDF, 652 KB

english, 2014

14

Atom Pair 2D-Fingerprints Perceive 3D-Molecular Shape and Pharmacophores for Very Fast Virtual Screening of ZINC and GDB-17

Awale, Mahendra, Reymond, Jean-Louis

Journal:

Journal of Chemical Information and Modeling

Année:

2014

Langue:

english

Fichier:

PDF, 9.20 MB

english, 2014

15

“Social” Network of Isomers Based on Bond Count Distance: Algorithms

Kouri, Tina M., Awale, Mahendra, Slyby, James K., Reymond, Jean-Louis, Mehta, Dinesh P.

Journal:

Journal of Chemical Information and Modeling

Année:

2014

Langue:

english

Fichier:

PDF, 1.87 MB

english, 2014

16

Discovery of Potent Positive Allosteric Modulators of the α3β2 Nicotinic Acetylcholine Receptor by a Chemical Space Walk in ChEMBL

Bürgi, Justus J., Awale, Mahendra, Boss, Silvan D., Schaer, Tifany, Marger, Fabrice, Viveros-Paredes, Juan M., Bertrand, Sonia, Gertsch, Jürg, Bertrand, Daniel, Reymond, Jean-Louis

Journal:

ACS Chemical Neuroscience

Année:

2014

Langue:

english

Fichier:

PDF, 683 KB

english, 2014

17

Stereoselective virtual screening of the ZINC database using atom pair 3D-fingerprints

Awale, Mahendra, Jin, Xian, Reymond, Jean-Louis

Journal:

Journal of Cheminformatics

Année:

2015

Langue:

english

Fichier:

PDF, 4.48 MB

english, 2015

18

Similarity Mapplet: Interactive Visualization of the Directory of Useful Decoys and ChEMBL in High Dimensional Chemical Spaces

Awale, Mahendra, Reymond, Jean-Louis

Journal:

Journal of Chemical Information and Modeling

Année:

2015

Langue:

english

Fichier:

PDF, 7.55 MB

english, 2015

19

PDB-Explorer: a web-based interactive map of the protein data bank in shape space

Jin, Xian, Awale, Mahendra, Zasso, Michaël, Kostro, Daniel, Patiny, Luc, Reymond, Jean-Louis

Journal:

BMC Bioinformatics

Année:

2015

Langue:

english

Fichier:

PDF, 2.80 MB

english, 2015

20

Web-based 3D-visualization of the DrugBank chemical space

Awale, Mahendra, Reymond, Jean-Louis

Journal:

Journal of Cheminformatics

Année:

2016

Langue:

english

Fichier:

PDF, 1.75 MB

english, 2016

21

Optimization of TRPV6 Calcium Channel Inhibitors Using a 3D Ligand-Based Virtual Screening Method

Simonin, Céline, Awale, Mahendra, Brand, Michael, van Deursen, Ruud, Schwartz, Julian, Fine, Michael, Kovacs, Gergely, Häfliger, Pascal, Gyimesi, Gergely, Sithampari, Abilashan, Charles, Roch-Philippe

Journal:

Angewandte Chemie International Edition

Année:

2015

Langue:

english

Fichier:

PDF, 3.47 MB

english, 2015

22

Optimization of TRPV6 Calcium Channel Inhibitors Using a 3D Ligand-Based Virtual Screening Method

Simonin, Céline, Awale, Mahendra, Brand, Michael, van Deursen, Ruud, Schwartz, Julian, Fine, Michael, Kovacs, Gergely, Häfliger, Pascal, Gyimesi, Gergely, Sithampari, Abilashan, Charles, Roch-Philippe

Journal:

Angewandte Chemie

Année:

2015

Langue:

english

Fichier:

PDF, 3.46 MB

english, 2015

23

Discovery of a Selective Aurora A Kinase Inhibitor by Virtual Screening

Kilchmann, Falco, Marcaida, Maria Jose, Kotak, Sachin, Schick, Thomas, Boss, Silvan D, Awale, Mahendra, Gönczy, Pierre, Reymond, Jean-Louis

Journal:

Journal of Medicinal Chemistry

Année:

2016

Langue:

english

Fichier:

PDF, 2.38 MB

english, 2016

24

WebMolCS: A Web-Based Interface for Visualizing Molecules in Three-Dimensional Chemical Spaces

Awale, Mahendra, Probst, Daniel, Reymond, Jean-Louis

Journal:

Journal of Chemical Information and Modeling

Année:

2017

Langue:

english

Fichier:

PDF, 904 KB

english, 2017

25

Fragment Database FDB-17

Visini, Ricardo, Awale, Mahendra, Reymond, Jean-Louis

Journal:

Journal of Chemical Information and Modeling

Année:

2017

Langue:

english

Fichier:

PDF, 1.40 MB

english, 2017

26

The Medicinal and Biological Chemistry (MBC) Library: an efficient Source on New Hits

Sebastián Pérez, Víctor, Roca, Carlos, Awale, Mahendra, Reymond, Jean-Louis, Martínez, Ana, Gil, Carmen, Campillo, Nuria E.

Journal:

Journal of Chemical Information and Modeling

Année:

2017

Langue:

english

Fichier:

PDF, 1.31 MB

english, 2017

27

Virtual Exploration of the Ring Systems Chemical Universe

Visini, Ricardo, Arus-Pous, Josep, Awale, Mahendra, Reymond, Jean-Louis

Journal:

Journal of Chemical Information and Modeling

Année:

2017

Langue:

english

Fichier:

PDF, 2.11 MB

english, 2017

28

Chemical Space: Big Data Challenge for Molecular Diversity

Awale, Mahendra, Visini, Ricardo, Probst, Daniel, Arús-Pous, Josep, Reymond, Jean-Louis

Journal:

CHIMIA International Journal for Chemistry

Année:

2017

Langue:

english

Fichier:

PDF, 387 KB

english, 2017

29

EPIDEMIOLOGICAL REVIEW OF MALARIA WITH REFERENCE TO CAUSALITY ANALYSIS, TREATMENT MONITORING AND OUTCOME

Kembhavi, Ravindra, Shinde, R R, Giri, Mayur, Ghotkar, Pawan, Gorte, Mahendra, Kale, Dnyanda, Awale, Pradip, Sangle, Dhananjay, Naik, Amit

Journal:

International Journal of Research in Ayurveda and Pharmacy

Année:

2013

Langue:

english

Fichier:

PDF, 949 KB

english, 2013

30

Identifying Lysophosphatidic Acid Acyltransferase β (LPAAT-β) as the Target of a Nanomolar Angiogenesis Inhibitor from a Phenotypic Screen Using the Polypharmacology Browser PPB2

Poirier, Marion, Awale, Mahendra, Roelli, Matthias A., Giuffredi, Guy T., Ruddigkeit, Lars, Evensen, Lasse, Stooss, Amandine, Calarco, Serafina, Lorens, James B., Charles, Roch-Philippe, Reymond, Jean

Journal:

Année:

2018

Langue:

english

Fichier:

PDF, 1.31 MB

english, 2018

31

The Polypharmacology Browser PPB2: Target Prediction Combining Nearest Neighbors with Machine Learning

Awale, Mahendra, Reymond, Jean-Louis

Journal:

Journal of Chemical Information and Modeling

Année:

2018

Langue:

english

Fichier:

PDF, 1.09 MB

english, 2018

32

Optimizing TRPM4 inhibitors in the MHFP6 chemical space

Delalande, Clémence, Awale, Mahendra, Rubin, Matthias, Probst, Daniel, Ozhathil, Lijo C., Gertsch, Jürg, Abriel, Hugues, Reymond, Jean-Louis

Journal:

European Journal of Medicinal Chemistry

Année:

2019

Fichier:

PDF, 2.58 MB

2019

33

Front Cover: Identifying Lysophosphatidic Acid Acyltransferase β (LPAAT-β) as the Target of a Nanomolar Angiogenesis Inhibitor from a Phenotypic Screen Using the Polypharmacology Browser PPB2 (ChemMedChem 2/2019)

Poirier, Marion, Awale, Mahendra, Roelli, Matthias A., Giuffredi, Guy T., Ruddigkeit, Lars, Evensen, Lasse, Stooss, Amandine, Calarco, Serafina, Lorens, James B., Charles, Roch-Philippe, Reymond, Jean

Journal:

Année:

2019

Fichier:

PDF, 455 KB

2019

34

Drug Analogs from Fragment Based Long Short-Term Memory Generative Neural Networks

Awale, Mahendra, Sirockin, Finton, Stiefl, Nikolaus, Reymond, Jean-Louis

Journal:

Journal of Chemical Information and Modeling

Année:

2019

Fichier:

PDF, 1.79 MB

2019

35

Cover Picture: PubChem and ChEMBL beyond Lipinski (Mol. Inf. 5/2019)

Capecchi, Alice, Awale, Mahendra, Probst, Daniel, Reymond, Jean‐Louis

Journal:

Molecular Informatics

Année:

2019

Fichier:

PDF, 3.81 MB

2019

36

Medicinal Chemistry Aware Database GDBMedChem

Awale, Mahendra, Sirockin, Finton, Stiefl, Nikolaus, Reymond, Jean‐Louis

Journal:

Molecular Informatics

Année:

2019

Langue:

english

Fichier:

PDF, 4.48 MB

english, 2019

37

Matched Molecular Series Analysis for ADME Property Prediction

Awale, Mahendra, Riniker, Sereina, Kramer, Christian

Journal:

Journal of Chemical Information and Modeling

Année:

2020

Fichier:

PDF, 3.03 MB

2020