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ronan bureau



**Current position:** Full Professor (PREX2), University of Caen Normandie *Main topics : Chemoinformatic, Bioinformatic, Drug design* **University:** 1990 PhD in chemistry, University of Rennes 1. 1991 Post-doctoral fellow, University of Nagoya (Japan). 1992 Post-doctoral fellow, QSAR (Quantitative Structure Activity Relationship) / Molecular modeling / Structural bioinformatics, University of Caen. 1996 Accreditation to supervise research (HDR), 1996. **Position:** \- Associate professor in biophysics and molecular modelling, 1992, UFR Sciences Pharmaceutiques, University of Caen (France). \- Full professor in molecular modeling, 2002, UFR Sciences Pharmaceutiques, University of Caen (France). **Activities and responsabilities:** \- Creation of the molecular modeling department in CERMN (1996). Current supervisor of a team with two professor and one associate professor. \- Associated director of the CERMN (since 2008). \- Director of 14 theses (PhD) and more than 25 Master degree students. \- President of the French Society of Chemoinformatics (during 4 years). \- Authors of 97 publications (, 158 communications (posters), 62 oral communications and conferences.


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

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

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⟩
Journal articles hal-03961772v1

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
Organic Letters, 2019, 21 (1), pp.300-304. ⟨10.1021/acs.orglett.8b03745⟩
Journal articles hal-02043642v1
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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
European Journal of Medicinal Chemistry, 2018, 159, pp.357-380. ⟨10.1016/j.ejmech.2018.10.003⟩
Journal articles inserm-01980723v1

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⟩
Journal articles hal-02043686v1

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⟩
Journal articles hal-01800709v1

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

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

Toward Understanding Mcl-1 Promiscuous and Specific Binding Mode

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

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
Journal of Proteome Research, 2017, 16 (6), pp.2240-2249. ⟨10.1021/acs.jproteome.7b00054⟩
Journal articles hal-01576908v1

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
British Journal of Pharmacology, 2017, 174 (20), pp.3573-3607. ⟨10.1111/bph.13907⟩
Journal articles hal-01972620v1

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

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

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⟩
Journal articles hal-01262279v1

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

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

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
Journal of Medicinal Chemistry, 2015, 58 (4), pp.1644-1668. ⟨10.1021/jm500672y⟩
Journal articles hal-02043913v1

Discovering structural alerts for mutagenicity using stable emerging molecular patterns

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

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
Environmental Science and Pollution Research, 2015, 22 (8), pp.6198-6207. ⟨10.1007/s11356-014-3824-5⟩
Journal articles hal-02045966v1

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
Aquatic Toxicology, 2014, 153, pp.3 - 11. ⟨10.1016/j.aquatox.2013.10.020⟩
Journal articles hal-01800718v1

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
British Journal of Pharmacology, 2014, 171 (19), pp.4425-4439. ⟨10.1111/bph.12808⟩
Journal articles hal-01973604v1

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

Laetitia Minguez , Emilie Farcy , Céline Ballandonne , Alban Lepailleur , Antoine Serpentini
Chemosphere, 2014, 108, pp.314 - 319. ⟨10.1016/j.chemosphere.2014.01.057⟩
Journal articles hal-01800717v1

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
Journal articles hal-01074269v1

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
Parasitology Research, 2014, pp.113, 4601-4610
Journal articles hal-01116481v1

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
Journal of Chemical Information and Modeling, 2014, 54 (6), pp.1773-1784
Journal articles hal-01064770v1

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
Chemosphere, 2014, 110, pp.120-128. ⟨10.1016/j.chemosphere.2014.02.023⟩
Journal articles hal-01076671v1

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
Journal of Applied Toxicology, 2014, 34 (7), pp.775-786. ⟨10.1002/jat.2938⟩
Journal articles hal-01077085v1
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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⟩
Journal articles hal-01023826v1

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
Ecotoxicology and Environmental Safety, 2013, 90, pp.183-184
Journal articles hal-02045963v1

Interpretation of honeybees contact toxicity associated to acetylcholinesterase inhibitors

Fabienne Dulin , Marie-Pierre Halm-Lemeille , Sylvain Lozano , Alban Lepailleur , Jana Sopkova-de Oliveira Santos
Ecotoxicology and Environmental Safety, 2012, 79, pp.13-21
Journal articles hal-00764808v1

Structural characterizations of oligopyridyl foldamers, α-helix mimetics

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

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
Journal of Chemical Information and Modeling, 2010, 50 (3), pp.446-460
Journal articles hal-02045919v1

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
Journal articles hal-02045914v1

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
Journal of Enzyme Inhibition and Medicinal Chemistry, 2010, 25 (2), pp.195-203. ⟨10.3109/14756360903169857⟩
Journal articles hal-02045937v1

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
Journal articles hal-02045936v1
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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
Journal of Chemical Information and Modeling, 2010, 50 (8), pp.1330-1339
Journal articles hal-01011322v1

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
Journal of Chemical Information and Modeling, 2010, 50 (3), pp.422-428. ⟨10.1021/ci900491t⟩
Journal articles hal-00705935v1

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
Journal articles hal-00863093v1

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

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

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

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

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
European Journal of Medicinal Chemistry, 2008, epub ahead of print. ⟨10.1016/j.ejmech.2008.05.011⟩
Journal articles hal-00319802v1

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

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

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
Journal of Chemical Information and Modeling, 2007, 47 (2), pp.602-612. ⟨10.1021/ci6003948⟩
Journal articles hal-02179719v1

Novel aminoethylbiphenyls as 5-HT7 receptor ligands.

Magalie Paillet-Loilier , Frédéric Fabis , Alban Lepailleur , Ronan Bureau , Sabrina Butt-Gueulle
Bioorganic and Medicinal Chemistry Letters, 2007, 17 (11), pp.3018-22. ⟨10.1016/j.bmcl.2007.03.054⟩
Journal articles hal-00865224v1
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Selecting Outstanding Patterns Based on Their Neighbourhood

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

Improving SAR analysis via pharmacophoric feature selection and feature transformation

Hajar Rehioui , Abdelkader Ouali , Christophe Couronne , Jean-Luc Lamotte , Alban Lepailleur
10th SFCi, Sep 2021, Lille, France
Conference papers hal-03786797v1
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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⟩
Conference papers hal-01939468v1
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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
Conference papers hal-01074920v1

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

Villain Jonathan , Sylvain Lozano , Marie-Pierre Halm , Alban Lepailleur , Gilles Durrieu
6ème journées de la société française de chemoinformatique, Oct 2013, Nancy, France
Conference papers hal-01266109v1
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Comparing chemical fingerprints for ecotoxicology

Leander Schietgat , Bertrand Cuissart , Alban Lepailleur , Kurt de Grave , Bruno Crémilleux
6èmes journées de la Société Française de Chémoinformatique, Oct 2013, Nancy, France
Conference papers hal-01023845v1

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

Leander Schietgat , Guillaume Poezevara , Ryan Bissell-Siders , Ronan Bureau , Bruno Crémilleux
5èmes Journées de la Société Française de Chémoinformatique, Oct 2011, Cabourg, France
Conference papers hal-01021453v1