M. Awale

发表

Exploring Chemical Space with Machine Learning.

Jean-Louis Reymond, Josep Arús-Pous, Daniel Probst, 2019, Chimia.

Exploring chemical space for drug discovery using the chemical universe database.

J. Reymond, M. Awale, 2012, ACS chemical neuroscience.

Mapping the Azolog Space Enables the Optical Control of New Biological Targets

J. Reymond, D. Trauner, M. Awale, 2019, ACS central science.

Enumeration of Chemical Fragment Space

J. Reymond, M. Awale, R. Visini, 2016 .

Considerations on the Drug-Like Chemical Space

J. Reymond, Lars Ruddigkeit, M. Awale, 2014 .

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

Jean-Louis Reymond, Mahendra Awale, Julian Schwartz, 2015, Angewandte Chemie.

Virtual Exploration of the Ring Systems Chemical Universe

Jean-Louis Reymond, Mahendra Awale, Ricardo Visini, 2017, J. Chem. Inf. Model..

Cluster analysis of the DrugBank chemical space using molecular quantum numbers.

Jean-Louis Reymond, Mahendra Awale, J. Reymond, 2012, Bioorganic & medicinal chemistry.

Medicinal Chemistry Aware Database GDBMedChem

J. Reymond, N. Stiefl, F. Sirockin, 2019, Molecular informatics.

PubChem and ChEMBL beyond Lipinski

Jean-Louis Reymond, Daniel Probst, Mahendra Awale, 2019, Molecular informatics.

Medicinal and Biological Chemistry (MBC) Library: An Efficient Source of New Hits

Jean-Louis Reymond, Mahendra Awale, Víctor Sebastián-Pérez, 2017, J. Chem. Inf. Model..

Homology modeling and atomic level binding study of Leishmania MAPK with inhibitors

C. G. Mohan, M. Awale, Vivek Kumar, 2010, Journal of molecular modeling.

Optimizing TRPM4 inhibitors in the MHFP6 chemical space.

J. Reymond, J. Gertsch, D. Probst, 2019, European journal of medicinal chemistry.

Synthesis, Structural and Optical Properties of Zn1-xCoxO of Thin Films by Spray Pyrolysis Method

M. Awale, L. Kathwate, S. Lokhande, 2019 .

Web-Based Tools for Polypharmacology Prediction.

J. Reymond, M. Awale, 2018, Methods in molecular biology.

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

J. Reymond, Lars Ruddigkeit, J. Lorens, 2018, ChemMedChem.

PubChem and ChEMBL beyond Lipinski

J. Reymond, D. Probst, M. Awale, 2019, Molecular informatics.

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

Xian Jin, Luc Patiny, Jean-Louis Reymond, 2015, BMC Bioinformatics.

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

J. Reymond, M. Hediger, M. Awale, 2015, Biochemical pharmacology.

Discovery of novel drug-like antitubercular hits targeting the MEP pathway enzyme DXPS by strategic application of ligand-based virtual screening

J. Reymond, N. Reiling, M. Poizat, 2022, Chemical science.

Expanding the fragrance chemical space for virtual screening

Jean-Louis Reymond, Mahendra Awale, Lars Ruddigkeit, 2014, Journal of Cheminformatics.

Discovery of a Selective Aurora A Kinase Inhibitor by Virtual Screening.

Jean-Louis Reymond, Pierre Gönczy, Mahendra Awale, 2016, Journal of medicinal chemistry.

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

C. G. Mohan, M. Awale, 2008, Journal of molecular modeling.

Chemical Space: Big Data Challenge for Molecular Diversity.

Jean-Louis Reymond, Josep Arús-Pous, Daniel Probst, 2017, Chimia.

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

Jean-Louis Reymond, Mahendra Awale, J. Reymond, 2018, J. Chem. Inf. Model..

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

Mahendra Awale, C Gopi Mohan, C. G. Mohan, 2008, Journal of molecular graphics & modelling.

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

Jean-Louis Reymond, Mahendra Awale, J. Reymond, 2014, J. Chem. Inf. Model..

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

Jean-Louis Reymond, Mahendra Awale, J. Reymond, 2017, Journal of Cheminformatics.

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

J. Reymond, M. Awale, Xian Jin, 2015, BMC Bioinformatics.

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

Daniel Probst, Mahendra Awale, Jean-Louis Reymond, 2017, J. Chem. Inf. Model..

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

Jean-Louis Reymond, Mahendra Awale, J. Reymond, 2016, Journal of Cheminformatics.

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

Jean-Louis Reymond, Mahendra Awale, Julian Schwartz, 2013, J. Chem. Inf. Model..

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

Jean-Louis Reymond, Ruud van Deursen, Mahendra Awale, 2013, J. Chem. Inf. Model..

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

Jean-Louis Reymond, Nikolaus Stiefl, Mahendra Awale, 2018, J. Chem. Inf. Model..

Matched Molecular Series Analysis for ADME Property Prediction

Christian Kramer, Sereina Riniker, Mahendra Awale, 2020, J. Chem. Inf. Model..

Discovery of potent positive allosteric modulators of the α3β2 nicotinic acetylcholine receptor by a chemical space walk in ChEMBL.

Jean-Louis Reymond, Mahendra Awale, Sonia Bertrand, 2014, ACS chemical neuroscience.

Inhibitors of Human Divalent Metal Transporters DMT1 (SLC11A2) and ZIP8 (SLC39A8) from a GDB‐17 Fragment Library

J. Reymond, M. Hediger, M. Awale, 2021, ChemMedChem.

Fragment Database FDB-17

Jean-Louis Reymond, Mahendra Awale, Ricardo Visini, 2017, J. Chem. Inf. Model..

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

Xian Jin, Jean-Louis Reymond, Mahendra Awale, 2015, Journal of Cheminformatics.

A multi-fingerprint browser for the ZINC database

Jean-Louis Reymond, Mahendra Awale, J. Reymond, 2014, Nucleic Acids Res..

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

J. Reymond, M. Awale, Daniel Probst, 2017, J. Chem. Inf. Model..

Jean-Louis Reymond, Mahendra Awale, J. Reymond, 2015, J. Chem. Inf. Model..

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

J. Reymond, N. Stiefl, F. Sirockin, 2018, J. Chem. Inf. Model..

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

J. Reymond, M. Awale, 2018, J. Chem. Inf. Model..