E. Kellenberger

发表

Recovering the true targets of specific ligands by virtual screening of the protein data bank

N. Paul, E. Kellenberger, G. Bret, 2004, Proteins.

Identification of nonpeptide CCR5 receptor agonists by structure-based virtual screening.

E. Kellenberger, D. Rognan, M. Parmentier, 2007, Journal of medicinal chemistry.

A simple and fuzzy method to align and compare druggable ligand‐binding sites

E. Kellenberger, D. Rognan, C. Schalon, 2008, Proteins.

Andreas Hofmann, Esther Kellenberger, Ronald J Quinn, 2011, Natural product reports.

Targeting the cis‐dimerization of LINGO‐1 with low MW compounds affects its downstream signalling

E. Kellenberger, D. Rognan, J. Pantel, 2015, British journal of pharmacology.

A chemogenomic analysis of the transmembrane binding cavity of human G‐protein‐coupled receptors

Didier Rognan, Esther Kellenberger, Jordi Rodrigo, 2005, Proteins.

CCR5 adopts three homodimeric conformations that control cell surface delivery

E. Kellenberger, F. Perez, Zhicheng Zhou, 2018, Science Signaling.

Allosteric Model of Maraviroc Binding to CC Chemokine Receptor 5 (CCR5)*

E. Kellenberger, D. Rognan, F. Arenzana‐Seisdedos, 2011, The Journal of Biological Chemistry.

Inhibition of the NAD salvage pathway in schistosomes impairs metabolism, reproduction, and parasite survival

E. Kellenberger, Tulin Dadali, F. Lund, 2020, PLoS pathogens.

Flavonoids as inhibitors of human CD38.

E. Kellenberger, F. Schuber, H. Muller-Steffner, 2011, Bioorganic & medicinal chemistry letters.

1 Protein Structural Databases in Drug Discovery

E. Kellenberger, D. Rognan, 2013 .

Identification of non-peptide CCR5 receptor agonists by structure-based virtual screening

E. Kellenberger, D. Rognan, M. Parmentier, 2020 .

Fragment docking: how to select the correct pose?

E. Kellenberger, G. Bret, D. Rognan, 2018 .

Structural Searching of Biosynthetic Enzymes to Predict Protein Targets of Natural Products

E. Kellenberger, R. Quinn, Noé Sturm, 2017, Planta Medica.

E. Kellenberger, R. Quinn, Noé Sturm, 2015, Planta Medica.

A single-residue change in the HIV-1 V3 loop associated with maraviroc resistance impairs CCR5 binding affinity while increasing replicative capacity

E. Kellenberger, P. Colin, F. Arenzana‐Seisdedos, 2015, Retrovirology.

Multi‐target Fragments Display Versatile Binding Modes

Malgorzata N. Drwal, E. Kellenberger, G. Bret, 2017, Molecular informatics.

Comparing atom-based with residue-based descriptors in predicting binding site similarity: do backbone atoms matter?

E. Kellenberger, D. Rognan, R. Quinn, 2016, Future medicinal chemistry.

Identification by high-throughput screening of inhibitors of Schistosoma mansoni NAD(+) catabolizing enzyme.

E. Kellenberger, D. Rognan, J. Haiech, 2010, Bioorganic & medicinal chemistry.

Modeling the allosteric modulation of CCR5 function by Maraviroc.

E. Kellenberger, J. García-Pérez, B. Lagane, 2013, Drug discovery today. Technologies.

Pharmacophorical Profiling Using Shape Analysis

Didier Rognan, Guillaume Bret, Esther Kellenberger, 2017 .

Protein Structural Databases in Drug Discovery

Didier Rognan, Esther Kellenberger, E. Kellenberger, 2013 .

Ranking Targets in Structure-Based Virtual Screening of Three-Dimensional Protein Libraries: Methods and Problems

Didier Rognan, Esther Kellenberger, Nicolas Foata, 2008, J. Chem. Inf. Model..

Small Neutralizing Molecules to Inhibit Actions of the Chemokine CXCL12*

Patrick Gizzi, Jacques Haiech, Marc Parmentier, 2008, Journal of Biological Chemistry.

Fluorescent derivatives of AC-42 to probe bitopic orthosteric/allosteric binding mechanisms on muscarinic M1 receptors.

Esther Kellenberger, Marcel Hibert, Jean-Luc Galzi, 2012, Journal of medicinal chemistry.

Selective fluorescent nonpeptidic antagonists for vasopressin V₂ GPCR: application to ligand screening and oligomerization assays.

Esther Kellenberger, Eric Trinquet, Marcel Hibert, 2012, Journal of medicinal chemistry.

AN ALLOSTERIC MODEL OF MARAVIROC BINDING TO CCR 5

E. Kellenberger, D. Rognan, F. Arenzana‐Seisdedos, 2011 .

BIOINFORMATICS sc-PDB: a database for identifying variations and multiplicity of ‘druggable’ binding sites in proteins

E. Kellenberger, D. Rognan, Jamel Meslamani, 2011 .

[Behavior of the bacterial cell wall in the presence of detergents, particularly sodium lauryl sulfate].

E. Kellenberger, A. Bolle, 1958, Pharmaceutica acta Helvetiae.

Dual Function for U2AF 35 in AG-Dependent Pre-mRNA Splicing

J. Valcárcel, E. Kellenberger, S. Guth, 2001 .

One class classification for the detection of β2 adrenergic receptor agonists using single-ligand dynamic interaction data

E. Kellenberger, L. Chiesa, 2022, Journal of Cheminformatics.

Control mechanisms governing protein--protein interactions in assemblies.

E. Kellenberger, 1980, Endeavour.

Protein‐Ligand Docking

E. Kellenberger, D. Rognan, I. Slynko, 2017 .

Efficient Inhibition of SmNACE by Coordination Complexes Is Abolished by S. mansoni Sequestration of Metal.

E. Kellenberger, C. Maechling, F. Lund, 2017, ACS chemical biology.

Stereoselective functionalization of pyrrolidinone moiety towards the synthesis of salinosporamide A

E. Kellenberger, F. Himo, R. Baati, 2012 .

Exploration of the Orthosteric/Allosteric Interface in Human M1 Muscarinic Receptors by Bitopic Fluorescent Ligands

Esther Kellenberger, Jean-Luc Galzi, E. Kellenberger, 2013, Molecular Pharmacology.

sc-PDB: a 3D-database of ligandable binding sites—10 years on

Didier Rognan, Guillaume Bret, Esther Kellenberger, 2014, Nucleic Acids Res..

Insights into the Mechanism of Bovine CD38/NAD+Glycohydrolase from the X-Ray Structures of Its Michaelis Complex and Covalently-Trapped Intermediates

N. Oppenheimer, R. Stroud, E. Kellenberger, 2012, PloS one.

Dual Function for U2AF35 in AG-Dependent Pre-mRNA Splicing

J. Valcárcel, E. Kellenberger, T. O. Tange, 2001, Molecular and Cellular Biology.

Probing the catalytic mechanism of bovine CD38/NAD+ glycohydrolase by site directed mutagenesis of key active site residues.

E. Kellenberger, F. Schuber, C. Cakir-Kiefer, 2014, Biochimica et biophysica acta.

Redesign of Schistosoma mansoni NAD+ catabolizing enzyme: active site H103W mutation restores ADP-ribosyl cyclase activity.

E. Kellenberger, D. Rognan, F. Schuber, 2006, Biochemistry.

Production of calcium-mobilizing metabolites by a novel member of the ADP-ribosyl cyclase family expressed in Schistosoma mansoni.

E. Kellenberger, Alan D. Roberts, Kim L Kusser, 2005, Biochemistry.

Structural Characterization of the Cysteine-rich Domain of TFIIH p44 Subunit*

E. Kellenberger, D. Moras, H. Rogniaux, 2000, The Journal of Biological Chemistry.

sc-PDB: an Annotated Database of Druggable Binding Sites from the Protein Data Bank

Didier Rognan, Guillaume Bret, Esther Kellenberger, 2006, J. Chem. Inf. Model..

A bright future for fragment-based drug discovery: what does it hold?

Esther Kellenberger, Célien Jacquemard, E. Kellenberger, 2019, Expert opinion on drug discovery.

Dynamics and metal exchange properties of C4C4 RING domains from CNOT4 and the p44 subunit of TFIIH.

E. Kellenberger, C. Dominguez, R. Boelens, 2005, Journal of molecular biology.

Structural Insights into the Molecular Basis of the Ligand Promiscuity

Ronald J. Quinn, Didier Rognan, Esther Kellenberger, 2012, J. Chem. Inf. Model..

Structure of the His44 --> Ala single point mutant of the distal finger motif of HIV-1 nucleocapsid protein: a combined NMR, molecular dynamics simulation, and fluorescence study.

E. Kellenberger, R. Stote, B. Roques, 2004, Biochemistry.

Solution Structure of the C-terminal Domain of TFIIH P44 Subunit Reveals a Novel Type of C4C4 Ring Domain Involved in Protein-Protein Interactions*

E. Kellenberger, D. Moras, C. Dominguez, 2005, Journal of Biological Chemistry.

Structural Insights on Fragment Binding Mode Conservation.

Guillaume Bret, Esther Kellenberger, Malgorzata N. Drwal, 2018, Journal of medicinal chemistry.

Ranking Targets in Structure-Based Virtual Screening of Three-Dimensional Protein Libraries: Methods and Problems

Didier Rognan, Esther Kellenberger, Nicolas Foata, 2008, J. Chem. Inf. Model..

Is it time for artificial intelligence to predict the function of natural products based on 2D-structure.

E. Kellenberger, Fei Liu, R. Quinn, 2019, MedChemComm.

Modeling of CCR5 Recognition by HIV-1 gp120: How the Viral Protein Exploits the Conformational Plasticity of the Coreceptor

E. Kellenberger, P. Colin, Florian Koensgen, 2021, Viruses.

Comparative evaluation of eight docking tools for docking and virtual screening accuracy

Didier Rognan, Esther Kellenberger, Jordi Rodrigo, 2004, Proteins.

New Insights into the Mechanisms whereby Low Molecular Weight CCR5 Ligands Inhibit HIV-1 Infection*

Esther Kellenberger, E. Kellenberger, F. Arenzana‐Seisdedos, 2010, The Journal of Biological Chemistry.

sc-PDB: a database for identifying variations and multiplicity of 'druggable' binding sites in proteins

Didier Rognan, Esther Kellenberger, Jamel Meslamani, 2011, Bioinform..

Structural Insights into Molecular Recognition and Receptor Activation in Chemokine-Chemokine Receptor Complexes.

E. Kellenberger, Lauri Urvas, 2023, Journal of medicinal chemistry.

Binding mode information improves fragment docking

Esther Kellenberger, Malgorzata N. Drwal, Célien Jacquemard, 2019, Journal of Cheminformatics.

Unsupervised Classification of G-Protein Coupled Receptors and Their Conformational States Using IChem Intramolecular Interaction Patterns

Didier Rognan, Esther Kellenberger, Franck Da Silva, 2019, J. Chem. Inf. Model..

Alpha-helix mimicry of a beta-turn.

E. Kellenberger, J. Lefèvre, G. Mer, 1998, Journal of molecular biology.

Schistosoma mansoni NAD(+) catabolizing enzyme: identification of key residues in catalysis.

E. Kellenberger, F. Schuber, H. Muller-Steffner, 2013, Biochimica et biophysica acta.

Comparison and Druggability Prediction of Protein-Ligand Binding Sites from Pharmacophore-Annotated Cavity Shapes

Didier Rognan, Esther Kellenberger, Jérémy Desaphy, 2012, J. Chem. Inf. Model..

α-helix mimicry of a β-turn

Esther Kellenberger, Georges Mer, E. Kellenberger, 1998 .

Do Fragments and Crystallization Additives Bind Similarly to Drug-like Ligands?

Carlos Perez, Esther Kellenberger, Malgorzata N. Drwal, 2017, J. Chem. Inf. Model..

Mining the Protein Data Bank to inspire fragment library design

E. Kellenberger, L. Chiesa, Julia Revillo Imbernon, 2023, Frontiers in Chemistry.

How to Measure the Similarity Between Protein Ligand-Binding Sites?

Didier Rognan, Esther Kellenberger, Claire Schalon, 2008 .

The Protein 3D-Structures in Virtual Screening

Esther Kellenberger, Inna Slynko, E. Kellenberger, 2017 .

Solution structure of a conformationally constrained Arg-Gly-Asp-like motif inserted into the alpha/beta scaffold of leiurotoxin I.

E. Kellenberger, J. Lefèvre, G. Mer, 1999, European journal of biochemistry.

E. Kellenberger, R. Quinn, Noé Sturm, 2015, Planta Medica.