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Lista de obras de Didier Rognan

5(th) Strasbourg Summer School in Chemoinformatics

artículo científico publicado en 2016

A Summer School for Structuring the Chemoinformatics Community

artículo científico publicado en 2014

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

artículo científico publicado en 2008

A step-economical multicomponent synthesis of 3D-shaped aza-diketopiperazines and their drug-like chemical space analysis

artículo científico publicado en 2016

A three-dimensional model of the neprilysin 2 active site based on the X-ray structure of neprilysin. Identification of residues involved in substrate hydrolysis and inhibitor binding of neprilysin 2

scientific journal article

Agonist-dependent effects of mutations in the sphingosine-1-phosphate type 1 receptor

Alignment-free ultra-high-throughput comparison of druggable protein-ligand binding sites

artículo científico publicado en 2010

All in One: Cavity Detection, Druggability Estimate, Cavity-Based Pharmacophore Perception, and Virtual Screening

artículo científico publicado en 2019

Allosteric model of maraviroc binding to CC chemokine receptor 5 (CCR5).

artículo científico publicado en 2011

Assessing the scaffold diversity of screening libraries

artículo científico publicado en 2006

Benchmarking Data Sets from PubChem BioAssay Data: Current Scenario and Room for Improvement

artículo científico publicado en 2020

Beware of machine learning-based scoring functions-on the danger of developing black boxes

artículo científico publicado en 2014

Binding of protein kinase inhibitors to synapsin I inferred from pair-wise binding site similarity measurements

artículo científico publicado en 2010

Binding properties of pyochelin and structurally related molecules to FptA of Pseudomonas aeruginosa

artículo científico publicado en 2006

Chemical databases and virtual screening

artículo científico publicado en 2014

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

artículo científico publicado en 2004

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

artículo científico publicado en 2016

Computational profiling of bioactive compounds using a target-dependent composite workflow

artículo científico publicado en 2013

Conformationally constrained opioid ligands: the Dmt-Aba and Dmt-Aia versus Dmt-Tic scaffold

artículo científico publicado en 2008

ConsDock: A new program for the consensus analysis of protein-ligand interactions

artículo científico publicado en 2002

Correction: Binding of Protein Kinase Inhibitors to Synapsin I Inferred from Pair-Wise Binding Site Similarity Measurements.

artículo científico publicado en 2010

Customizing G Protein-coupled receptor models for structure-based virtual screening

artículo científico publicado en 2009

Delineating a Ca2+ binding pocket within the venus flytrap module of the human calcium-sensing receptor

artículo científico publicado en 2005

Design of a general-purpose European compound screening library for EU-OPENSCREEN.

artículo científico publicado en 2014

Development and validation of a novel protein-ligand fingerprint to mine chemogenomic space: application to G protein-coupled receptors and their ligands.

artículo científico publicado en 2009

Development and virtual screening of target libraries

artículo científico publicado en 2006

Docking pose selection by interaction pattern graph similarity: application to the D3R grand challenge 2015.

artículo científico publicado en 2016

Domain versatility in plant AB-toxins: evidence for a local, pH-dependent rearrangement in the 2gamma lectin site of the mistletoe lectin by applying ligand derivatives and modelling

artículo científico publicado en 2008

Encoding protein-ligand interaction patterns in fingerprints and graphs

artículo científico publicado en 2013

Enhancing the Accuracy of Chemogenomic Models with a Three-Dimensional Binding Site Kernel

artículo científico publicado el 21 de junio de 2011

Estrogen receptor alpha as a key target of red wine polyphenols action on the endothelium.

artículo científico publicado en 2010

Exhaustive Repertoire of Druggable Cavities at Protein–Protein Interfaces of Known Three-Dimensional Structure

scientific article published on 25 October 2019

Fragment-Based Approaches and Computer-Aided Drug Discovery

artículo científico publicado el 1 de enero de 2012

Functional characterization of sonic hedgehog mutations associated with holoprosencephaly

artículo científico publicado en 2004

Glucose 6P binds and activates HlyIIR to repress Bacillus cereus haemolysin hlyII gene expression

artículo científico publicado en 2013

High-throughput modeling of human G-protein coupled receptors: amino acid sequence alignment, three-dimensional model building, and receptor library screening

artículo científico publicado en 2004

Hot-spots-guided receptor-based pharmacophores (HS-Pharm): a knowledge-based approach to identify ligand-anchoring atoms in protein cavities and prioritize structure-based pharmacophores

artículo científico publicado en 2008

IChem: A Versatile Toolkit for Detecting, Comparing, and Predicting Protein-Ligand Interactions

artículo científico publicado en 2017

Identification and characterisation of the dopamine receptor II from the cat flea Ctenocephalides felis (CfDopRII).

artículo científico publicado en 2006

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

artículo científico publicado en 2010

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

artículo científico publicado en 2007

Identification of the binding sites of the SR49059 nonpeptide antagonist into the V1a vasopressin receptor using sulfydryl-reactive ligands and cysteine mutants as chemical sensors

artículo científico publicado en 2003

In silico-guided target identification of a scaffold-focused library: 1,3,5-triazepan-2,6-diones as novel phospholipase A2 inhibitors

artículo científico publicado en 2006

Increasing selectivity of CC chemokine receptor 8 antagonists by engineering nondesolvation related interactions with the intended and off-target binding sites

artículo científico publicado en 2009

LIT-PCBA: An Unbiased Data Set for Machine Learning and Virtual Screening

artículo científico publicado en 2020

Lead Identification by Virtual Screening

Local Interaction Density (LID), a Fast and Efficient Tool to Prioritize Docking Poses

artículo científico publicado en 2019

Mapping the binding site of arginine vasopressin to V1a and V1b vasopressin receptors

artículo científico publicado en 2006

Modeling and Mutagenesis of the Binding Site of Calhex 231, a Novel Negative Allosteric Modulator of the Extracellular Ca2+-sensing Receptor

artículo científico publicado el 23 de septiembre de 2003

Molecular determinants of non-competitive antagonist binding to the mouse GPRC6A receptor

artículo científico publicado en 2009

Molecular mimicry of an HLA-B27-derived ligand of arthritis-linked subtypes with chlamydial proteins

artículo científico publicado en 2002

Molecular modeling of the second extracellular loop of G-protein coupled receptors and its implication on structure-based virtual screening

artículo científico publicado en 2008

N,N'-linked oligoureas as foldamers: chain length requirements for helix formation in protic solvent investigated by circular dichroism, NMR spectroscopy, and molecular dynamics

artículo científico publicado en 2005

N1-Benzoyl-N2-[1-(1-naphthyl)ethyl]-trans-1,2-diaminocyclohexanes: Development of 4-chlorophenylcarboxamide (calhex 231) as a new calcium sensing receptor ligand demonstrating potent calcilytic activity

artículo científico publicado en 2006

Novel aminotetrazole derivatives as selective STAT3 non-peptide inhibitors

artículo científico publicado en 2015

Optimizing fragment and scaffold docking by use of molecular interaction fingerprints

artículo científico publicado en 2007

Positive and negative allosteric modulators of the Ca2+-sensing receptor interact within overlapping but not identical binding sites in the transmembrane domain

artículo científico publicado en 2004

Predicting ligand binding modes from neural networks trained on protein-ligand interaction fingerprints

artículo científico publicado en 2013

Probing the cysteine-34 position of endogenous serum albumin with thiol-binding doxorubicin derivatives. Improved efficacy of an acid-sensitive doxorubicin derivative with specific albumin-binding properties compared to that of the parent compound

artículo científico publicado en 2002

Protein-based virtual screening of chemical databases. II. Are homology models of G-Protein Coupled Receptors suitable targets?

artículo científico publicado en 2003

Protein-ligand-based pharmacophores: generation and utility assessment in computational ligand profiling

artículo científico publicado en 2012

Proteome-scale docking: myth and reality

artículo científico publicado en 2013

Pyochelin Enantiomers and Their Outer-Membrane Siderophore Transporters in Fluorescent Pseudomonads: Structural Bases for Unique Enantiospecific Recognition

artículo científico publicado el 23 de septiembre de 2011

Ranking docking poses by graph matching of protein-ligand interactions: lessons learned from the D3R Grand Challenge 2.

artículo científico publicado en 2017

Ranking targets in structure-based virtual screening of three-dimensional protein libraries: methods and problems

artículo científico publicado en 2008

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

artículo científico publicado en 2004

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

artículo científico publicado en 2006

Selective Structure-Based Virtual Screening for Full and Partial Agonists of the β2 Adrenergic Receptor

Selective structure-based virtual screening for full and partial agonists of the beta2 adrenergic receptor

artículo científico publicado en 2008

Stable helical secondary structure in short-chain N,N'-linked oligoureas bearing proteinogenic side chains

artículo científico publicado en 2002

Stereospecificity of the siderophore pyochelin outer membrane transporters in fluorescent pseudomonads

artículo científico publicado en 2009

Structural insights into the molecular basis of the ligand promiscuity

artículo científico publicado en 2012

Structure-Based Approaches to Target Fishing and Ligand Profiling

artículo científico publicado en 2010

Structure-Based Detection of Orthosteric and Allosteric Pockets at Protein-Protein Interfaces

artículo científico publicado en 2018

Structure‐Based Discovery of Allosteric Modulators of Two Related Class B G‐Protein‐Coupled Receptors

artículo científico publicado el 12 de octubre de 2011

Synthesis and biological properties of thiazole-analogues of pyochelin, a siderophore of Pseudomonas aeruginosa

artículo científico publicado en 2013

Synthesis of (+/-)-2-O-[4'-(N-9''-purinyl)butyl] myo-inositol 1,4,5-tris(phosphate), a potent full agonist at the D-myo-inositol 1,4,5-tris(phosphate) receptor.

artículo científico publicado en 2005

Synthesis, biological evaluation, and automated docking of constrained analogues of the opioid peptide H-Dmt-D-Ala-Phe-Gly-NH₂ using the 4- or 5-methyl substituted 4-amino-1,2,4,5-tetrahydro-2-benzazepin-3-one scaffold

artículo científico publicado en 2011

Targeting of Smoothened for therapeutic gain

artículo científico

The impact of in silico screening in the discovery of novel and safer drug candidates

artículo científico publicado en 2017

Topological analysis of the complex formed between neurokinin A and the NK2 tachykinin receptor

artículo científico publicado en 2007

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

scientific article published on 29 August 2019

Ureidopeptide GLP-1 analogues with prolonged activity in vivo via signal bias and altered receptor trafficking

artículo científico publicado en 2019

[Structure of the Smoothened receptor].

artículo científico publicado en 2013

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

artículo científico publicado en 2014

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

artículo científico publicado en 2011

sc-PDB: an annotated database of druggable binding sites from the Protein Data Bank

artículo científico publicado en 2006