List of works - Pascal Bonnet

A Proteometric Analysis of Human Kinome: Insight into Discriminant Conformation-dependent Residues

scientific article

Advanced molecular dynamics simulation methods for kinase drug discovery

scientific article published on 7 April 2016

Advances in tetrahydropyrido[1,2-a]isoindolone (valmerins) series: Potent glycogen synthase kinase 3 and cyclin dependent kinase 5 inhibitors

scientific article published on 27 June 2015

An Unusual Binding Model of the Methyl 9-Anilinothiazolo[5,4-f] quinazoline-2-carbimidates (EHT 1610 and EHT 5372) Confers High Selectivity for Dual-Specificity Tyrosine Phosphorylation-Regulated Kinases

scientific article

An original class of small sized molecules as versatile fluorescent probes for cellular imaging

scientific article published on 01 July 2019

Application of shape-based and pharmacophore-based in silico screens for identification of Type II protein kinase inhibitors ⬇️

scientific article published on June 17, 2011

Autophosphorylation of polo-like kinase 4 and its role in centriole duplication

scientific article

Benzoic acid and pyridine derivatives as inhibitors of Trypanosoma cruzi trans-sialidase

scientific article published on 15 December 2006

Chemical databases and virtual screening

scientific article

Cinchona-based zwitterionic stationary phases: Exploring retention and enantioseparation mechanisms in supercritical fluid chromatography with a fragmentation approach

scientific article published on 09 November 2019

Comparative Assessment of Protein Kinase Inhibitors in Public Databases and in PKIDB

scientific article published on 15 July 2020

Comprehensive Network Map of ADME-Tox Databases

scientific article

Conformational Analysis of R207910, a New Drug Candidate for the Treatment of Tuberculosis, by a Combined NMR and Molecular Modeling Approach

scientific article published on 01 August 2006

Conformational analysis of macrocycles: finding what common search methods miss

scientific article published in October 2009

Correction to Structural Investigation of B-Raf Paradox Breaker and Inducer Inhibitors

scientific article published on 06 July 2016

Design, synthesis, and biological activity of pyridopyrimidine scaffolds as novel PI3K/mTOR dual inhibitors

scientific article published on 21 January 2014

Development of Kinase Inhibitors via Metal-Catalyzed C⁻H Arylation of 8-Alkyl-thiazolo[5,4-]-quinazolin-9-ones Designed by Fragment-Growing Studies

article

Diastereomeric β-cyclodextrin Complexes With Cizolirtine and Its Carbinol. A Molecular Dynamics Study

Diastereoselective Metal-Catalyzed Synthesis ofC-Aryl andC-Vinyl Glycosides

scientific article published on 28 September 2012

Effect of sequence and stereochemistry reversal on p53 peptide mimicry

scientific article (publication date: 2013)

Enantioseparation of novel chiral sulfoxides on chlorinated polysaccharide stationary phases in supercritical fluid chromatography

scientific article

Enhanced Molecular Dynamics Methods Applied to Drug Design Projects

scientific article published in January 2018

Estimation of Drug-Target Residence Time by Targeted Molecular Dynamics Simulations

scientific article published in 2022

Exciplex fluorescence emission from simple organic intramolecular constructs in non-polar and highly polar media as model systems for DNA-assembled exciplex detectors

scientific article published on 8 December 2005

Exploring protein kinase conformation using swarm-enhanced sampling molecular dynamics

scientific article

Fragment-based discovery of type I inhibitors of maternal embryonic leucine zipper kinase

scientific article published on 23 May 2014

Highlighting the Major Role of Cyclin C in Cyclin-Dependent Kinase 8 Activity through Molecular Dynamics Simulations

scientific article published in 2024

Histopathological study in B6C3F1 mice chronically exposed by inhalation to glutaraldehyde ⬇️

scientific article published on March 31, 1998

Hyphenation of ultra-high performance supercritical fluid chromatography with atmospheric pressure chemical ionisation high resolution mass spectrometry: Part 2. Study of chromatographic and mass spectrometry parameters for the analysis of natural no

scientific article published on 12 March 2019

In Silico Peptide Ligation: Iterative Residue Docking and Linking as a New Approach to Predict Protein-Peptide Interactions

scientific article published on 05 April 2019

Iron-catalyzed trifluoromethylation of enamide

scientific article published on 21 January 2015

Is chemical synthetic accessibility computationally predictable for drug and lead-like molecules? A comparative assessment between medicinal and computational chemists ⬇️

scientific article published on June 21, 2012

Limited Proteolysis Combined with Stable Isotope Labeling Reveals Conformational Changes in Protein (Pseudo)kinases upon Binding Small Molecules.

scientific article

Molecular Modelling Study of the 2:1 γ-Cyclodextrin:C60Complex. Dummy Atoms Simulating Bond Electron Distribution

Molecular dynamics and free energy analysis of neuraminidase-ligand interactions

scientific article published on April 2004

New QSAR Models for Human Cytochromes P450, 1A2, 2D6 and 3A4 Implicated in the Metabolism of Drugs. Relevance of Dataset on Model Development

scientific article published on 8 July 2013

PKIDB: A Curated, Annotated and Updated Database of Protein Kinase Inhibitors in Clinical Trials.

scientific article published on 15 April 2018

Prediction of Protein Kinase-Ligand Interactions through 2.5D Kinochemometrics.

scientific article published on 16 December 2016

Residence Time Prediction of Type 1 and 2 Kinase Inhibitors from Unbinding Simulations

scientific article published on 06 January 2020

Scoring binding affinity of multiple ligands using implicit solvent and a single molecular dynamics trajectory: Application to Influenza neuraminidase

article

Specific inhibition of DNMT1/CFP1 reduces cancer phenotypes and enhances chemotherapy effectiveness

scientific article published in June 2014

Structural basis for selective recognition of acyl chains by the membrane-associated acyltransferase PatA.

scientific article published on 11 March 2016

Structural investigation of B-Raf paradox breaker and inducer inhibitors

scientific article

Structure and Thermodynamics of α-, β-, and γ-Cyclodextrin Dimers. Molecular Dynamics Studies of the Solvent Effect and Free Binding Energies†

scientific article published on 01 November 2002

Structure-Based Design of Type II Inhibitors Applied to Maternal Embryonic Leucine Zipper Kinase

scientific article published on 23 May 2014

Structure-based design of novel quinoxaline-2-carboxylic acids and analogues as Pim-1 inhibitors.

scientific article

Study of the attachment of Na+ on glucose and on some of its methylated derivatives.

scientific article

Synthesis and optimization of an original V-shaped collection of 4-7-disubstituted pyrido[3,2-d]pyrimidines as CDK5 and DYRK1A inhibitors

scientific article published on 22 April 2014

Synthesis of dihydropyrimidine α,γ-diketobutanoic acid derivatives targeting HIV integrase

scientific article

TDI inhalation in guinea-pigs involves migration of dendritic cells ⬇️

scientific article published on December 1, 1997

Targeting the inactive conformation of protein kinases: computational screening based on ligand conformation

scholarly article by Pascal Bonnet et al published 2012 in MedChemComm

The Identification of New c-FLIP Inhibitors for Restoring Apoptosis in TRAIL-Resistant Cancer Cells

scientific article published in 2024

The azaindole framework in the design of kinase inhibitors

scientific article

The role of glutathione and cysteine conjugates in the nephrotoxicity of o-xylene in rats ⬇️

scientific article published on September 1, 1998

The use of novel selectivity metrics in kinase research

scientific article

Thermodynamic enantioseparation behavior of phenylthiohydantoin-amino acid derivatives in supercritical fluid chromatography on polysaccharide chiral stationary phases

scientific article published on 19 December 2017

Two-Step One-Pot Synthesis of Benzoannulated Spiroacetals by Suzuki–Miyaura Coupling/Acid-Catalyzed Spiroacetalization

scientific article published on 21 September 2012

VSPrep: A General KNIME Workflow for the Preparation of Molecules for Virtual Screening

scientific article

α-, β-, and γ-Cyclodextrin Dimers. Molecular Modeling Studies by Molecular Mechanics and Molecular Dynamics Simulations

article

List of works by Pascal Bonnet

A Proteometric Analysis of Human Kinome: Insight into Discriminant Conformation-dependent Residues

Advanced molecular dynamics simulation methods for kinase drug discovery

Advances in tetrahydropyrido[1,2-a]isoindolone (valmerins) series: Potent glycogen synthase kinase 3 and cyclin dependent kinase 5 inhibitors

An Unusual Binding Model of the Methyl 9-Anilinothiazolo[5,4-f] quinazoline-2-carbimidates (EHT 1610 and EHT 5372) Confers High Selectivity for Dual-Specificity Tyrosine Phosphorylation-Regulated Kinases

An original class of small sized molecules as versatile fluorescent probes for cellular imaging

Application of shape-based and pharmacophore-based in silico screens for identification of Type II protein kinase inhibitors ⬇️

Autophosphorylation of polo-like kinase 4 and its role in centriole duplication

Benzoic acid and pyridine derivatives as inhibitors of Trypanosoma cruzi trans-sialidase

Chemical databases and virtual screening

Cinchona-based zwitterionic stationary phases: Exploring retention and enantioseparation mechanisms in supercritical fluid chromatography with a fragmentation approach

Comparative Assessment of Protein Kinase Inhibitors in Public Databases and in PKIDB

Comprehensive Network Map of ADME-Tox Databases

Conformational Analysis of R207910, a New Drug Candidate for the Treatment of Tuberculosis, by a Combined NMR and Molecular Modeling Approach

Conformational analysis of macrocycles: finding what common search methods miss

Correction to Structural Investigation of B-Raf Paradox Breaker and Inducer Inhibitors

Design, synthesis, and biological activity of pyridopyrimidine scaffolds as novel PI3K/mTOR dual inhibitors

Development of Kinase Inhibitors via Metal-Catalyzed C⁻H Arylation of 8-Alkyl-thiazolo[5,4-]-quinazolin-9-ones Designed by Fragment-Growing Studies

Diastereomeric β-cyclodextrin Complexes With Cizolirtine and Its Carbinol. A Molecular Dynamics Study

Diastereoselective Metal-Catalyzed Synthesis ofC-Aryl andC-Vinyl Glycosides

Effect of sequence and stereochemistry reversal on p53 peptide mimicry

Enantioseparation of novel chiral sulfoxides on chlorinated polysaccharide stationary phases in supercritical fluid chromatography

Enhanced Molecular Dynamics Methods Applied to Drug Design Projects

Estimation of Drug-Target Residence Time by Targeted Molecular Dynamics Simulations

Exciplex fluorescence emission from simple organic intramolecular constructs in non-polar and highly polar media as model systems for DNA-assembled exciplex detectors

Exploring protein kinase conformation using swarm-enhanced sampling molecular dynamics

Fragment-based discovery of type I inhibitors of maternal embryonic leucine zipper kinase

Highlighting the Major Role of Cyclin C in Cyclin-Dependent Kinase 8 Activity through Molecular Dynamics Simulations

Histopathological study in B6C3F1 mice chronically exposed by inhalation to glutaraldehyde ⬇️

Hyphenation of ultra-high performance supercritical fluid chromatography with atmospheric pressure chemical ionisation high resolution mass spectrometry: Part 2. Study of chromatographic and mass spectrometry parameters for the analysis of natural no

In Silico Peptide Ligation: Iterative Residue Docking and Linking as a New Approach to Predict Protein-Peptide Interactions

Iron-catalyzed trifluoromethylation of enamide

Is chemical synthetic accessibility computationally predictable for drug and lead-like molecules? A comparative assessment between medicinal and computational chemists ⬇️

Limited Proteolysis Combined with Stable Isotope Labeling Reveals Conformational Changes in Protein (Pseudo)kinases upon Binding Small Molecules.

Molecular Modelling Study of the 2:1 γ-Cyclodextrin:C60Complex. Dummy Atoms Simulating Bond Electron Distribution

Molecular dynamics and free energy analysis of neuraminidase-ligand interactions

New QSAR Models for Human Cytochromes P450, 1A2, 2D6 and 3A4 Implicated in the Metabolism of Drugs. Relevance of Dataset on Model Development

PKIDB: A Curated, Annotated and Updated Database of Protein Kinase Inhibitors in Clinical Trials.

Prediction of Protein Kinase-Ligand Interactions through 2.5D Kinochemometrics.

Residence Time Prediction of Type 1 and 2 Kinase Inhibitors from Unbinding Simulations

Scoring binding affinity of multiple ligands using implicit solvent and a single molecular dynamics trajectory: Application to Influenza neuraminidase

Specific inhibition of DNMT1/CFP1 reduces cancer phenotypes and enhances chemotherapy effectiveness

Structural basis for selective recognition of acyl chains by the membrane-associated acyltransferase PatA.

Structural investigation of B-Raf paradox breaker and inducer inhibitors

Structure and Thermodynamics of α-, β-, and γ-Cyclodextrin Dimers. Molecular Dynamics Studies of the Solvent Effect and Free Binding Energies†

Structure-Based Design of Type II Inhibitors Applied to Maternal Embryonic Leucine Zipper Kinase

Structure-based design of novel quinoxaline-2-carboxylic acids and analogues as Pim-1 inhibitors.

Study of the attachment of Na+ on glucose and on some of its methylated derivatives.

Synthesis and optimization of an original V-shaped collection of 4-7-disubstituted pyrido[3,2-d]pyrimidines as CDK5 and DYRK1A inhibitors

Synthesis of dihydropyrimidine α,γ-diketobutanoic acid derivatives targeting HIV integrase

TDI inhalation in guinea-pigs involves migration of dendritic cells ⬇️

Targeting the inactive conformation of protein kinases: computational screening based on ligand conformation

The Identification of New c-FLIP Inhibitors for Restoring Apoptosis in TRAIL-Resistant Cancer Cells

The azaindole framework in the design of kinase inhibitors

The role of glutathione and cysteine conjugates in the nephrotoxicity of o-xylene in rats ⬇️

The use of novel selectivity metrics in kinase research

Thermodynamic enantioseparation behavior of phenylthiohydantoin-amino acid derivatives in supercritical fluid chromatography on polysaccharide chiral stationary phases

Two-Step One-Pot Synthesis of Benzoannulated Spiroacetals by Suzuki–Miyaura Coupling/Acid-Catalyzed Spiroacetalization

VSPrep: A General KNIME Workflow for the Preparation of Molecules for Virtual Screening

α-, β-, and γ-Cyclodextrin Dimers. Molecular Modeling Studies by Molecular Mechanics and Molecular Dynamics Simulations