ronan bureau

61
Documents

Présentation

Publications

Publications

Navigating pharmacophore space to identify activity discontinuities: a case study with BCR‐ABL

Maroua Lejmi , Damien Geslin , Ronan Bureau , Bertrand Cuissart , Ilef Ben Slima et al.
Molecular Informatics, 2024, GREYC, ⟨10.1002/minf.202400050⟩
Article dans une revue hal-04667697 v1
Image document

Towards a partial order graph for interactive pharmacophore exploration: extraction of pharmacophores activity delta

Etienne Lehembre , Johanna Giovannini , Damien Geslin , Alban Lepailleur , Jean-Luc Lamotte et al.
Journal of Cheminformatics, 2023, 15 (1), pp.116. ⟨10.1186/s13321-023-00782-0⟩
Article dans une revue hal-04313812 v1

Deciphering a Pharmacophore Network: A Case Study Using BCR-ABL Data

Damien Geslin , Alban Lepailleur , Jean-Luc Manguin , Nhat-Vinh Vo , Jean-Luc Lamotte et al.
Journal of Chemical Information and Modeling, 2022, 62 (3), pp.678-691. ⟨10.1021/acs.jcim.1c00427⟩
Article dans une revue hal-03658524 v1

Cryptic Pockets Repository through Pocket Dynamics Tracking and Metadynamics on Essential Dynamics Space: Applications to Mcl-1

Mohammed Benabderrahmane , Ronan Bureau , Anne Sophie Voisin-Chiret , Jana Sopkova-de Oliveira Santos
Journal of Chemical Information and Modeling, 2021, 61 (11), pp.5581-5588. ⟨10.1021/acs.jcim.1c00660⟩
Article dans une revue hal-03961772 v1

Synthesis of 3,3-Diarylazetidines by Calcium(II)-Catalyzed Friedel–Crafts Reaction of Azetidinols with Unexpected Cbz Enhanced Reactivity

Camille Denis , Maryne Dubois , Anne-Sophie Voisin-Chiret , Ronan Bureau , Chulho Choi et al.
Organic Letters, 2019, 21 (1), pp.300-304. ⟨10.1021/acs.orglett.8b03745⟩
Article dans une revue hal-02043642 v1
Image document

Structure-guided design of pyridoclax derivatives based on Noxa / Mcl-1 interaction mode

Siham Hedir , Marcella de Giorgi , Jade Fogha , Martina de Pascale , Louis-Bastien Weiswald et al.
European Journal of Medicinal Chemistry, 2018, 159, pp.357-380. ⟨10.1016/j.ejmech.2018.10.003⟩
Article dans une revue inserm-01980723 v1
Image document

Joint effects of nine antidepressants on Raphidocelis subcapitata and Skeletonema marinoi : A matter of amine functional groups

Laetitia Minguez , Ronan Bureau , Marie-Pierre Halm-Lemeille
Aquatic Toxicology, 2018, 196, pp.117 - 123. ⟨10.1016/j.aquatox.2018.01.015⟩
Article dans une revue hal-01800709 v1

The Pharmacophore Network: A Computational Method for Exploring Structure–Activity Relationships from a Large Chemical Data Set

Jean-Philippe Metivier , Bertrand Cuissart , Ronan Bureau , Alban Lepailleur
Journal of Medicinal Chemistry, 2018, 61 (8), pp.3551-3564. ⟨10.1021/acs.jmedchem.7b01890⟩
Article dans une revue hal-02043686 v1

Non a Priori Automatic Discovery of 3D Chemical Patterns: Application to Mutagenicity

Julien Rabatel , Fannes Thomas , Alban Lepailleur , Jérémie Le Goff , Bruno Crémilleux et al.
Molecular Informatics, 2017, Special Issue: Chemoinformatics in France, 36 (10), ⟨10.1002/minf.201700022⟩
Article dans une revue hal-01576894 v1

The Arg-Phe-amide peptide 26RFa/glutamine RF-amide peptide and its receptor: IUPHAR Review 24

Jérôme Leprince , Didier Bagnol , Ronan Bureau , Shoji Fukusumi , Riccarda Granata et al.
British Journal of Pharmacology, 2017, 174 (20), pp.3573-3607. ⟨10.1111/bph.13907⟩
Article dans une revue hal-01972620 v1

A Computational Selection of Metabolite Biomarkers Using Emerging Pattern Mining: A Case Study in Human Hepatocellular Carcinoma

Guillaume Poezevara , Sylvain Lozano , Bertrand Cuissart , Ronan Bureau , Pierre Bureau et al.
Journal of Proteome Research, 2017, 16 (6), pp.2240-2249. ⟨10.1021/acs.jproteome.7b00054⟩
Article dans une revue hal-01576908 v1

Conformation and Dynamics of Human Urotensin II and Urotensin Related Peptide in Aqueous Solution

Elke Haensele , Nawel Mele , Marija Miljak , Christopher Read , David Whitley et al.
Journal of Chemical Information and Modeling, 2017, 57 (2), pp.298-310. ⟨10.1021/acs.jcim.6b00706⟩
Article dans une revue hal-02043740 v1

Toward Understanding Mcl-1 Promiscuous and Specific Binding Mode

Jade Fogha , Bogdan Marekha , Marcella de Giorgi , Anne-Sophie Voisin-Chiret , Sylvain Rault et al.
Journal of Chemical Information and Modeling, 2017, 57 (11), pp.2885-2895. ⟨10.1021/acs.jcim.7b00396⟩
Article dans une revue hal-02043710 v1

Acute toxicities of pharmaceuticals toward green algae. mode of action, biopharmaceutical drug disposition classification system and quantile regression models

Villain Jonathan , Latitia Minguez , Marie-Pierre Halm-Lemeille , Gilles Durrieu , Ronan Bureau
Ecotoxicology and Environmental Safety, 2016, 124, pp.337-343. ⟨10.1016/j.ecoenv.2015.11.009⟩
Article dans une revue hal-01262279 v1
Image document

A Three-Site Mechanism for Agonist/Antagonist Selective Binding to Vasopressin Receptors

Noureldin Saleh , Giorgio Saladino , Francesco Gervasio , Elke Haensele , Lee Banting et al.
Angewandte Chemie International Edition, 2016, 55 (28), pp.8008-8012. ⟨10.1002/ange.201602729⟩
Article dans une revue hal-02043755 v1

Discovering structural alerts for mutagenicity using stable emerging molecular patterns

Jean-Philippe Metivier , Alban Lepailleur , Aleksey Buzmakov , Guillaume Poezevara , Bruno Crémilleux et al.
Journal of Chemical Information and Modeling, 2015, 55 (5), pp.925--940. ⟨10.1021/ci500611v⟩
Article dans une revue hal-01186716 v1

Protective effects of caffeic acid against hypothalamic neuropeptides alterations induced by malathion in rat

Raja Rezg , Bessem Mornagui , Jana Sopkova-de Oliveira Santos , Fabienne Dulin , Saloua El-Fazaa et al.
Environmental Science and Pollution Research, 2015, 22 (8), pp.6198-6207. ⟨10.1007/s11356-014-3824-5⟩
Article dans une revue hal-02045966 v1

First Evidence That Oligopyridines, α-Helix Foldamers, Inhibit Mcl-1 and Sensitize Ovarian Carcinoma Cells to Bcl-x L -Targeting Strategies

Céline Gloaguen , Anne-Sophie Voisin-Chiret , Jana Sopkova-de Oliveira Santos , Jade Fogha , Fabien Gautier et al.
Journal of Medicinal Chemistry, 2015, 58 (4), pp.1644-1668. ⟨10.1021/jm500672y⟩
Article dans une revue hal-02043913 v1

Molecular basis of agonist docking in a human GPR103 homology model by site-directed mutagenesis and structure-activity relationship studies

Cindy Neveu , Fabienne Dulin , Benjamin Lefranc , Ludovic Galas , Colas Calbrix et al.
British Journal of Pharmacology, 2014, 171 (19), pp.4425-4439. ⟨10.1111/bph.12808⟩
Article dans une revue hal-01973604 v1

Quantile regression model for a diverse set of chemicals: Application to acute toxicity for green algae

Jonathan Villain , Gilles Durrieu , Ronan Bureau , Marie-Pierre Halm-Lemeille , Sylvain Lozano
Journal of Molecular Modeling, 2014, in press
Article dans une revue hal-01074269 v1

Acute toxicity of 8 antidepressants: What are their modes of action?

Laetitia Minguez , Emilie Farcy , Céline Ballandonne , Alban Lepailleur , Antoine Serpentini et al.
Chemosphere, 2014, 108, pp.314 - 319. ⟨10.1016/j.chemosphere.2014.01.057⟩
Article dans une revue hal-01800717 v1

Assessment of the genotoxic and carcinogenic potentials of 3-aminothiophene derivatives using in vitro and in silico methodologies

Alban Lepailleur , Ronan Bureau , Marie-Pierre Halm-Lemeille , Michel Bouquet , Regis Pecquet et al.
Journal of Applied Toxicology, 2014, 34 (7), pp.775-786. ⟨10.1002/jat.2938⟩
Article dans une revue istex hal-01077085 v1

The effect of different polychlorinated biphenyls on two aquatic models, the green alga Pseudokirchneriella subcapitata and the haemocytes from the European abalone Haliotis tuberculata

Marie-Pierre Halm-Lemeille , Abbaszadeh Fard Elham , Thomas Latire , Jean-Francois Ferard , Katherine Costil et al.
Chemosphere, 2014, 110, pp.120-128. ⟨10.1016/j.chemosphere.2014.02.023⟩
Article dans une revue hal-01076671 v1

Dual Histamine H3R/Serotonin 5-HT4R Ligands with Antiamnesic Properties: Pharmacophore-Based Virtual Screening and Polypharmacology.

Alban Lepailleur , Thomas Freret , Stéphane Lemaître , Michel Boulouard , François Dauphin et al.
Journal of Chemical Information and Modeling, 2014, 54 (6), pp.1773-1784. ⟨10.1021/ci500157n⟩
Article dans une revue hal-01064770 v1

Protecting honey bees: identification of a new varroacide by in silico, in vitro, and in vivo studies

Fabienne Dulin , Céline Zatylny-Gaudin , Céline Ballandonne , Bertrand Guillet , Romain Bonafos et al.
Parasitology Research, 2014, pp.113, 4601-4610. ⟨10.1007/s00436-014-4150-z⟩
Article dans une revue hal-01116481 v1

Assessment of cytotoxic and immunomodulatory properties of four antidepressants on primary cultures of abalone hemocytes (Haliotis tuberculata)

Laetitia Minguez , Marie-Pierre Halm-Lemeille , Katherine Costil , Ronan Bureau , Jean-Marc Lebel et al.
Aquatic Toxicology, 2014, 153, pp.3 - 11. ⟨10.1016/j.aquatox.2013.10.020⟩
Article dans une revue hal-01800718 v1

Corrigendum to “Interpretation of honeybees contact toxicity associated to acetylcholinesterase inhibitors” [Ecotoxicol. Environ. Saf. 79 (2012) 13–21]

Fabienne Dulin , Marie-Pierre Halm-Lemeille , Sylvain Lozano , Alban Lepailleur , Jana Sopkova-de Oliveira Santos et al.
Ecotoxicology and Environmental Safety, 2013, 90, pp.183-184
Article dans une revue hal-02045963 v1
Image document

Automated detection of structural alerts (chemical fragments) in (eco)toxicology

Alban Lepailleur , Guillaume Poezevara , Ronan Bureau
Computational and Structural Biotechnology Journal, 2013, 5 (6), pp.e201302013. ⟨10.5936/csbj.201302013⟩
Article dans une revue hal-01023826 v1

Interpretation of honeybees contact toxicity associated to acetylcholinesterase inhibitors

Fabienne Dulin , Marie-Pierre Halm-Lemeille , Sylvain Lozano , Alban Lepailleur , Jana Sopkova-de Oliveira Santos et al.
Ecotoxicology and Environmental Safety, 2012, 79, pp.13-21
Article dans une revue hal-00764808 v1

Structural characterizations of oligopyridyl foldamers, α-helix mimetics

Jana Sopkova-de Oliveira Santos , Anne-Sophie Voisin-Chiret , Grégory Burzicki , Laure Sebaoun , Muriel Sebban et al.
Journal of Chemical Information and Modeling, 2012, 52 (2), pp.429-439. ⟨10.1021/ci200424a⟩
Article dans une revue hal-00996400 v1

Receptor- and Ligand-Based Study on Novel 2,2′-Bithienyl Derivatives as Non-Peptidic AANAT Inhibitors

Alban Lepailleur , Stéphane Lemaître , Xiao Feng , Jana Sopkova-de Oliveira Santos , Philippe Delagrange et al.
Journal of Chemical Information and Modeling, 2010, 50 (3), pp.446-460. ⟨10.1021/ci9004805⟩
Article dans une revue hal-02045919 v1

Consensus QSAR Related to Global or MOA Models: Application to Acute Toxicity for Fish

Sylvain Lozano , Marie-Pierre Halm-Lemeille , Alban Lepailleur , Sylvain Rault , Ronan Bureau
Molecular Informatics, 2010, 29 (11), pp.803-813. ⟨10.1002/minf.201000104⟩
Article dans une revue hal-02045936 v1

Prediction of acute toxicity in fish by using QSAR methods and chemical modes of action

Sylvain Lozano , Elodie Lescot , Marie-Pierre Halm , Alban Lepailleur , Ronan Bureau et al.
Journal of Enzyme Inhibition and Medicinal Chemistry, 2010, 25 (2), pp.195-203. ⟨10.3109/14756360903169857⟩
Article dans une revue hal-02045937 v1

Review of 5-HT4R ligands: state of art and clinical applications

Ronan Bureau , Michel Boulouard , François Dauphin , Frank Lezoualc'H , Sylvain Rault
Current Topics in Medicinal Chemistry, 2010, 10 (5), pp.527-53. ⟨10.2174/156802610791111551⟩
Article dans une revue hal-00863093 v1

Virtual Screening Discovery of New Acetylcholinesterase Inhibitors Issued from CERMN Chemical Library

Jana Sopkova-de Oliveira Santos , Aurélien Lesnard , Jean-Hugues Agondanou , Nathalie Dupont , Anne-Marie Godard et al.
Journal of Chemical Information and Modeling, 2010, 50 (3), pp.422-428. ⟨10.1021/ci900491t⟩
Article dans une revue hal-00705935 v1
Image document

Introduction of jumping fragments in combination with QSARs for the assessment of classification in ecotoxicology

Sylvain Lozano , Guillaume Poezevara , Marie-Pierre Halm , Elodie Lescot-Fontaine , Alban Lepailleur et al.
Journal of Chemical Information and Modeling, 2010, 50 (8), pp.1330-1339. ⟨10.1021/ci100092x⟩
Article dans une revue hal-01011322 v1

Synthesis of a cytisine/epibatidine hybrid: a radical approach

Nicolas Houllier , Marie-Claire Lasne , Ronan Bureau , Pierre Lestage , Jacques Rouden
Tetrahedron, 2010, 66 (47), pp.9231-9241. ⟨10.1016/j.tet.2010.09.079⟩
Article dans une revue hal-02045914 v1

Novel antagonists of serotonin-4 receptors: synthesis and biological evaluation of pyrrolothienopyrazines.

Stéphane Lemaître , Alban Lepailleur , Ronan Bureau , Sabrina Butt-Gueulle , Véronique Lelong-Boulouard et al.
Bioorganic and Medicinal Chemistry, 2009, 17 (6), pp.2607-22. ⟨10.1016/j.bmc.2008.11.045⟩
Article dans une revue istex hal-00863300 v1

3D Pharmacophore, hierarchical methods, and 5-HT4 receptor binding data.

Thibault Varin , Nicolas Saettel , Jonathan Villain , Aurélien Lesnard , François Dauphin et al.
Journal of Enzyme Inhibition and Medicinal Chemistry, 2008, 23 (5), pp.593-603. ⟨10.1080/14756360802204748⟩
Article dans une revue hal-00863343 v1

Toward Safer Thrombolytic Agents in Stroke: Molecular Requirements for NMDA Receptor-Mediated Neurotoxicity

Jose Lopez-Atalaya , Benoit Roussel , Denis Levrat , Jerome Parcq , Olivier Nicole et al.
Journal of Cerebral Blood Flow and Metabolism, 2008, 28 (6), pp.1212-1221. ⟨10.1038/jcbfm.2008.14⟩
Article dans une revue hal-01972984 v1

Synthesis of new dipyrrolo- and furopyrrolopyrazinones related to tripentones and their biological evaluation as potential kinases (CDKs1-5, GSK-3) inhibitors.

Christophe Rochais , Nghia Vu Duc , Elodie Lescot , Jana Sopkova-de Oliveira Santos , Ronan Bureau et al.
European Journal of Medicinal Chemistry, 2008, epub ahead of print. ⟨10.1016/j.ejmech.2008.05.011⟩
Article dans une revue istex hal-00319802 v1

Novel aminoethylbiphenyls as 5-HT7 receptor ligands.

Magalie Paillet-Loilier , Frédéric Fabis , Alban Lepailleur , Ronan Bureau , Sabrina Butt-Gueulle et al.
Bioorganic and Medicinal Chemistry Letters, 2007, 17 (11), pp.3018-22. ⟨10.1016/j.bmcl.2007.03.054⟩
Article dans une revue istex hal-00865224 v1

Definition of New Pharmacophores for Nonpeptide Antagonists of Human Urotensin-II. Comparison with the 3D-structure of Human Urotensin-II and URP

Elodie Lescot , Jana Sopkova-de Oliveira Santos , Christophe Dubessy , Hassan Oulyadi , Aurélien Lesnard et al.
Journal of Chemical Information and Modeling, 2007, 47 (2), pp.602-612. ⟨10.1021/ci6003948⟩
Article dans une revue istex hal-02179719 v1
Image document

Graph Neural Network Based on Molecular and Pharmacophoric Features for Drug Design Applications

Mariana Brito Azevedo , Luc Brun , Pierre Héroux , Jean-Luc Lamotte , Ronan Bureau et al.
Workshop on Graph-based Representations in Pattern Recognition, Jun 2025, Caen, France. pp.47-57, ⟨10.1007/978-3-031-94139-9_5⟩
Communication dans un congrès hal-05110964 v1
Image document

Selecting Outstanding Patterns Based on Their Neighbourhood

Etienne Lehembre , Ronan Bureau , Bruno Crémilleux , Bertrand Cuissart , Jean-Luc Lamotte et al.
20th International Symposium on Intelligent Data Analysis, IDA 2022, Apr 2022, Rennes, France. pp.185-198, ⟨10.1007/978-3-031-01333-1_15⟩
Communication dans un congrès hal-03658500 v1

Improving SAR analysis via pharmacophoric feature selection and feature transformation

Hajar Rehioui , Abdelkader Ouali , Christophe Couronne , Jean-Luc Lamotte , Alban Lepailleur et al.
10th SFCi, Sep 2021, Lille, France
Communication dans un congrès hal-03786797 v1
Image document

PrePeP – A Tool for the Identification and Characterization of Pan Assay Interference Compounds

Maksim Koptelov , Albrecht Zimmermann , Pascal Bonnet , Ronan Bureau , Bruno Crémilleux
24th ACM SIGKDD International Conference on Knowledge Discovery & Data Mining, Aug 2018, Londres, United Kingdom. pp.462-471, ⟨10.1145/3219819.3219849⟩
Communication dans un congrès hal-01939468 v1
Image document

Quantile de régression : application à l'analyse de l'écotoxicité de molécules chimiques

Jonathan Villain , Ronan Bureau , Gilles Durrieu
46èmes Journées de Statistique, Jun 2014, Rennes, France
Communication dans un congrès hal-01074920 v1
Image document

Comparing chemical fingerprints for ecotoxicology

Leander Schietgat , Bertrand Cuissart , Alban Lepailleur , Kurt de Grave , Bruno Crémilleux et al.
6èmes journées de la Société Française de Chémoinformatique, Oct 2013, Nancy, France
Communication dans un congrès hal-01023845 v1

Définition of a global model to determine the ecotoxicity of chemical on algea

Villain Jonathan , Sylvain Lozano , Marie-Pierre Halm , Alban Lepailleur , Gilles Durrieu et al.
6ème journées de la société française de chemoinformatique, Oct 2013, Nancy, France
Communication dans un congrès hal-01266109 v1

New measures of interest associated to chemical patterns: definition, implementation and experimental assessment

Leander Schietgat , Guillaume Poezevara , Ryan Bissell-Siders , Ronan Bureau , Bruno Crémilleux et al.
5èmes Journées de la Société Française de Chémoinformatique, Oct 2011, Cabourg, France
Communication dans un congrès hal-01021453 v1