Alban Lepailleur

53
Documents

Publications

Publications

Mapping ligands for MT1/MT2 and 5-HT2C receptors: Chemotypes, SAR, and polypharmacology

Alban Lepailleur , Damien Geslin , Johanna Giovannini , Bertrand Cuissart , Jean-Luc Lamotte et al.
Drug Discovery Today, In press, pp.104600. ⟨10.1016/j.drudis.2026.104600⟩
Article dans une revue hal-05474436 v1

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
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Automated detection of toxicophores and prediction of mutagenicity using PMCSFG algorithm

Leander Schietgat , Bertrand Cuissart , Kurt De Grave , Kyriakos Efthymiadis , Ronan Bureau et al.
Molecular Informatics, 2023, 42 (3), pp.2200232. ⟨10.1002/minf.202200232⟩
Article dans une revue hal-03940446 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
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hERG toxicity assessment: Useful guidelines for drug design

Amanda Garrido , Alban Lepailleur , Serge M. Mignani , Patrick Dallemagne , Christophe Rochais
European Journal of Medicinal Chemistry, 2020, 195, pp.112290 -. ⟨10.1016/j.ejmech.2020.112290⟩
Article dans une revue hal-03490407 v1
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Structure-activity relationships of serotonin 5-HT7 receptors ligands: A review

Sangeetha-Laura Thirumaran , Alban Lepailleur , Christophe Rochais
European Journal of Medicinal Chemistry, 2019, 183, pp.111705 -. ⟨10.1016/j.ejmech.2019.111705⟩
Article dans une revue hal-03488662 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

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
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Skypattern mining: From pattern condensed representations to dynamic constraint satisfaction problems

Willy Ugarte , Patrice Boizumault , Bruno Crémilleux , Alban Lepailleur , Samir Loudni et al.
Artificial Intelligence (AIJ), 2017, 244, pp.48-69. ⟨10.1016/j.artint.2015.04.003⟩
Article dans une revue hal-02048224 v1
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Soft Constraints for Pattern Mining

Willy Ugarte Rojas , Patrice Boizumault , Samir Loudni , Bruno Crémilleux , Alban Lepailleur
Journal of Intelligent Information Systems, 2015, 44 (2), pp.193-221. ⟨10.1007/s10844-013-0281-4⟩
Article dans une revue hal-01024695 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

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 istex hal-01800717 v1

Four Partners, Three-Step, One-Pot Reaction for a Library of New 2-Alkyl(dialkyl)aminoquinazolin-4(3 H )-ones

Anna Caruso , Jean-Charles Lancelot , Hussein El-Kashef , Antonella Panno , Maria Stefania Sinicropi et al.
Journal of Heterocyclic Chemistry, 2014, 51 (S1), pp.E282-E293. ⟨10.1002/jhet.1942⟩
Article dans une revue istex hal-02045964 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

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

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
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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⟩
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

Synthesis of dual AChE/5-HT4 receptor multi-target directed ligands

Cédric Lecoutey , Christophe Rochais , David Genest , Sabrina Butt-Gueulle , Céline Ballandonne et al.
MedChemComm, 2012, 3 (5), pp.627. ⟨10.1039/c2md20063e⟩
Article dans une revue hal-05481533 v1

Synthesis of dual AChE/5-HT4 receptor multi-target directed ligands.

Cédric Lecoutey , Christophe Rochais , David Genest , Sabrina Butt-Gueulle , Céline Ballandonne et al.
MedChemComm, 2012, 3, pp.627-634
Article dans une revue hal-00764795 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 istex hal-02045936 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

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

Phe369(7.38) at human 5-HT(7) receptors confers interspecies selectivity to antagonists and partial agonists.

Thibault Varin , Hugo Gutiérrez-De-Terán , Marián Castro , José Brea , Frédéric Fabis et al.
British Journal of Pharmacology, 2010, 159 (5), pp.1069-81. ⟨10.1111/j.1476-5381.2009.00481.x⟩
Article dans une revue hal-00863249 v1
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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 et al.
Journal of Chemical Information and Modeling, 2010, 50 (8), pp.1330-1339. ⟨10.1021/ci100092x⟩
Article dans une revue hal-01011322 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

Synthesis and Biological Evaluation of Thienopyrrolizines, a New Family of CDK/GSK-3 Inhibitors

Christophe Rochais , Elodie Lescot , Vincent Lisowski , Alban Lepailleur , Jana Sopkova-de Oliveira Santos et al.
Journal of Enzyme Inhibition and Medicinal Chemistry, 2008, 19 (6), pp.585-593. ⟨10.1080/14756360400004565⟩
Article dans une revue hal-05481708 v1

Pharmacophores of 5-HT4 Receptor Ligands: Experience of CERMN and Implications for Drug Design

Ronan Bureau , Thibault Varin , Alban Lepailleur , Cyril Daveu , Stephane Lemaitre et al.
Current Computer Aided-Drug Design, 2008, 4 (3), pp.199-208. ⟨10.2174/157340908785747384⟩
Article dans une revue hal-05481683 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

Molecular Modeling Studies Focused on 5-HT 7 versus 5-HT 1A Selectivity. Discovery of Novel Phenylpyrrole Derivatives with High Affinity for 5-HT 7 Receptors

Alban Lepailleur , Ronan Bureau , Magalie Paillet-Loilier , Frédéric Fabis , Nicolas Saettel et al.
Journal of Chemical Information and Modeling, 2005, 45 (4), pp.1075-1081. ⟨10.1021/ci050045p⟩
Article dans une revue istex hal-05481695 v1

Phenylpyrroles, a new chemolibrary virtual screening class of 5-HT7 receptor ligands

Magalie Paillet-Loilier , Frédéric Fabis , Alban Lepailleur , Ronan Bureau , Sabrina Butt-Gueulle et al.
Bioorganic and Medicinal Chemistry Letters, 2005, 15 (16), pp.3753-3757. ⟨10.1016/j.bmcl.2005.05.059⟩
Article dans une revue hal-05481690 v1

Molecular Design Based on 3D Pharmacophores. Applications to 5-HT 7 Receptors

Alban Lepailleur , Ronan Bureau , Stéphane Lemaître , François Dauphin , Jean-Charles Lancelot et al.
Journal of Chemical Information and Computer Sciences, 2004, 44 (3), pp.1148-1152. ⟨10.1021/ci030036l⟩
Article dans une revue istex hal-05481721 v1
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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
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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
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Mining (Soft-) Skypatterns using Dynamic CSP

Willy Ugarte Rojas , Patrice Boizumault , Samir Loudni , Bruno Crémilleux , Alban Lepailleur
11th Int. Conf. on Integration of Artificial Intelligence (AI) and Operations Research (OR) techniques in Constraint Programming (CP-AI-OR'14), Sep 2014, Lyon, France. pp.71-87
Communication dans un congrès hal-01024756 v1
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Découverte des soft-skypatterns avec une approche PPC

Willy Ugarte Rojas , Patrice Boizumault , Samir Loudni , Bruno Crémilleux , Alban Lepailleur
Actes des 13ème Journées Francophones Extraction et Gestion de Connaissances (EGC 2013), Jan 2013, toulouse, France. pp.217-228
Communication dans un congrès hal-01023905 v1
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Mining (Soft-)Skypatterns using Constraint Programming

Willy Ugarte Rojas , Patrice Boizumault , Samir Loudni , Bruno Crémilleux , Alban Lepailleur
Int. Workshop Languages for Data Mining and Machine Learningco-located with the European Conference on Machine Learning and Principles and Practice of Knowledge Discovery in Databases (ECML/PKDD 2013), Sep 2013, Prague, France. pp.20-34
Communication dans un congrès hal-01024454 v1
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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
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Mining (Soft-) Skypatterns Using Constraint Programming

Willy Ugarte , Patrice Boizumault , Samir Loudni , Bruno Crémilleux , Alban Lepailleur
Fabrice Guillet; Bruno Pinaud; Gilles Venturini; Djamel Abdelkader Zighed. Advances in Knowledge Discovery and Management 5, 615, Springer, pp.105-136, 2016, Studies in Computational Intelligence, 978-3-319-23751-0. ⟨10.1007/978-3-319-23751-0_6⟩
Chapitre d'ouvrage hal-01627054 v1

Mining (Soft-) Skypatterns Using Dynamic CSP

Willy Ugarte Rojas , Patrice Boizumault , Samir Loudni , Bruno Crémilleux , Alban Lepailleur
Integration of AI and OR Techniques in Constraint Programming, 8451, Springer International Publishing, pp.71-87, 2014, Lecture Notes in Computer Science, ⟨10.1007/978-3-319-07046-9_6⟩
Chapitre d'ouvrage hal-05481479 v1

Emerging Patterns as Structural Alerts for Computational Toxicology

Bertrand Cuissart , Guillaume Poezevara , Bruno Crémilleux , Alban Lepailleur , Ronan Bureau
Contrast Data Mining, James Bailey, chapitre 19, 2013, 978-1-4398-5432-7. ⟨10.1201/b12986-25⟩
Chapitre d'ouvrage hal-01024000 v1