Alban Lepailleur

Publications

Article dans une revue (34)

Mapping ligands for MT1/MT2 and 5-HT2C receptors: Chemotypes, SAR, and polypharmacology Alban Lepailleur,Damien Geslin,Johanna Giovannini,Bertrand Cuissart,Jean-Luc Lamotteet al. Drug Discovery Today, 2026, 31 (2), pp.104600. ⟨10.1016/j.drudis.2026.104600⟩ Article dans une revue hal-05474436v1
Navigating pharmacophore space to identify activity discontinuities: a case study with BCR‐ABL Maroua Lejmi,Damien Geslin,Ronan Bureau,Bertrand Cuissart,Ilef Ben Slimaet al. Molecular Informatics, 2024, GREYC, 43 (8), pp.e202400050. ⟨10.1002/minf.202400050⟩ Article dans une revue hal-04667697v1
Automated detection of toxicophores and prediction of mutagenicity using PMCSFG algorithm Leander Schietgat,Bertrand Cuissart,Kurt De Grave,Kyriakos Efthymiadis,Ronan Bureauet al. Molecular Informatics, 2023, 42 (3), pp.2200232. ⟨10.1002/minf.202200232⟩ Article dans une revue hal-03940446v1
Deciphering a Pharmacophore Network: A Case Study Using BCR-ABL Data Damien Geslin,Alban Lepailleur,Jean-Luc Manguin,Nhat-Vinh Vo,Jean-Luc Lamotteet al. Journal of Chemical Information and Modeling, 2022, 62 (3), pp.678-691. ⟨10.1021/acs.jcim.1c00427⟩ Article dans une revue hal-03658524v1
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-03490407v1
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-03488662v1
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-02043686v1
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 Bureauet al. Journal of Proteome Research, 2017, 16 (6), pp.2240-2249. ⟨10.1021/acs.jproteome.7b00054⟩ Article dans une revue hal-01576908v1
Non a Priori Automatic Discovery of 3D Chemical Patterns: Application to Mutagenicity Julien Rabatel,Fannes Thomas,Alban Lepailleur,Jérémie Le Goff,Bruno Crémilleuxet al. Molecular Informatics, 2017, Special Issue: Chemoinformatics in France, 36 (10), ⟨10.1002/minf.201700022⟩ Article dans une revue hal-01576894v1
Conformation and Dynamics of Human Urotensin II and Urotensin Related Peptide in Aqueous Solution Elke Haensele,Nawel Mele,Marija Miljak,Christopher Read,David Whitleyet al. Journal of Chemical Information and Modeling, 2017, 57 (2), pp.298-310. ⟨10.1021/acs.jcim.6b00706⟩ Article dans une revue hal-02043740v1
Skypattern mining: From pattern condensed representations to dynamic constraint satisfaction problems Willy Ugarte,Patrice Boizumault,Bruno Crémilleux,Alban Lepailleur,Samir Loudniet al. Artificial Intelligence (AIJ), 2017, 244, pp.48-69. ⟨10.1016/j.artint.2015.04.003⟩ Article dans une revue hal-02048224v1
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-01024695v1
Discovering structural alerts for mutagenicity using stable emerging molecular patterns Jean-Philippe Metivier,Alban Lepailleur,Aleksey Buzmakov,Guillaume Poezevara,Bruno Crémilleuxet al. Journal of Chemical Information and Modeling, 2015, 55 (5), pp.925-940. ⟨10.1021/ci500611v⟩ Article dans une revue hal-01186716v1
Acute toxicity of 8 antidepressants: What are their modes of action? Laetitia Minguez,Emilie Farcy,Céline Ballandonne,Alban Lepailleur,Antoine Serpentiniet al. Chemosphere, 2014, 108, pp.314 - 319. ⟨10.1016/j.chemosphere.2014.01.057⟩ Article dans une revue istex hal-01800717v1
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 Dauphinet al. Journal of Chemical Information and Modeling, 2014, 54 (6), pp.1773-1784. ⟨10.1021/ci500157n⟩ Article dans une revue hal-01064770v1
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 Sinicropiet al. Journal of Heterocyclic Chemistry, 2014, 51 (S1), pp.E282-E293. ⟨10.1002/jhet.1942⟩ Article dans une revue istex hal-02045964v1
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 Pecquetet al. Journal of Applied Toxicology, 2013, 34 (7), pp.775-786. ⟨10.1002/jat.2938⟩ Article dans une revue istex hal-01077085v1
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 Santoset al. Ecotoxicology and Environmental Safety, 2013, 90, pp.183-184 Article dans une revue hal-02045963v1
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-01023826v1
Interpretation of honeybees contact toxicity associated to acetylcholinesterase inhibitors Fabienne Dulin,Marie-Pierre Halm-Lemeille,Sylvain Lozano,Alban Lepailleur,Jana Sopkova-de Oliveira Santoset al. Ecotoxicology and Environmental Safety, 2012, 79, pp.13-21 Article dans une revue hal-00764808v1
Synthesis of dual AChE/5-HT4 receptor multi-target directed ligands Cédric Lecoutey,Christophe Rochais,David Genest,Sabrina Butt-Gueulle,Céline Ballandonneet al. MedChemComm, 2012, 3 (5), pp.627. ⟨10.1039/c2md20063e⟩ Article dans une revue hal-05481533v1
Synthesis of dual AChE/5-HT4 receptor multi-target directed ligands. Cédric Lecoutey,Christophe Rochais,David Genest,Sabrina Butt-Gueulle,Céline Ballandonneet al. MedChemComm, 2012, 3, pp.627-634 Article dans une revue hal-00764795v1
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 Bureauet al. Journal of Enzyme Inhibition and Medicinal Chemistry, 2010, 25 (2), pp.195-203. ⟨10.3109/14756360903169857⟩ Article dans une revue 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. ⟨10.1002/minf.201000104⟩ Article dans une revue istex hal-02045936v1
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 Lepailleuret al. Journal of Chemical Information and Modeling, 2010, 50 (8), pp.1330-1339. ⟨10.1021/ci100092x⟩ Article dans une revue hal-01011322v1
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 Fabiset al. British Journal of Pharmacology, 2010, 159 (5), pp.1069-81. ⟨10.1111/j.1476-5381.2009.00481.x⟩ Article dans une revue hal-00863249v1
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 Delagrangeet al. Journal of Chemical Information and Modeling, 2010, 50 (3), pp.446-460. ⟨10.1021/ci9004805⟩ Article dans une revue hal-02045919v1
Novel antagonists of serotonin-4 receptors: synthesis and biological evaluation of pyrrolothienopyrazines. Stéphane Lemaître,Alban Lepailleur,Ronan Bureau,Sabrina Butt-Gueulle,Véronique Lelong-Boulouardet al. Bioorganic and Medicinal Chemistry, 2009, 17 (6), pp.2607-22. ⟨10.1016/j.bmc.2008.11.045⟩ Article dans une revue istex hal-00863300v1
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 Santoset al. Journal of Enzyme Inhibition and Medicinal Chemistry, 2008, 19 (6), pp.585-593. ⟨10.1080/14756360400004565⟩ Article dans une revue hal-05481708v1
Pharmacophores of 5-HT4 Receptor Ligands: Experience of CERMN and Implications for Drug Design Ronan Bureau,Thibault Varin,Alban Lepailleur,Cyril Daveu,Stephane Lemaitreet al. Current Computer Aided-Drug Design, 2008, 4 (3), pp.199-208. ⟨10.2174/157340908785747384⟩ Article dans une revue hal-05481683v1
Novel aminoethylbiphenyls as 5-HT7 receptor ligands. Magalie Paillet-Loilier,Frédéric Fabis,Alban Lepailleur,Ronan Bureau,Sabrina Butt-Gueulleet 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-00865224v1
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 Saettelet al. Journal of Chemical Information and Modeling, 2005, 45 (4), pp.1075-1081. ⟨10.1021/ci050045p⟩ Article dans une revue istex hal-05481695v1
Phenylpyrroles, a new chemolibrary virtual screening class of 5-HT7 receptor ligands Magalie Paillet-Loilier,Frédéric Fabis,Alban Lepailleur,Ronan Bureau,Sabrina Butt-Gueulleet al. Bioorganic and Medicinal Chemistry Letters, 2005, 15 (16), pp.3753-3757. ⟨10.1016/j.bmcl.2005.05.059⟩ Article dans une revue hal-05481690v1
Molecular Design Based on 3D Pharmacophores. Applications to 5-HT 7 Receptors Alban Lepailleur,Ronan Bureau,Stéphane Lemaître,François Dauphin,Jean-Charles Lancelotet al. Journal of Chemical Information and Computer Sciences, 2004, 44 (3), pp.1148-1152. ⟨10.1021/ci030036l⟩ Article dans une revue istex hal-05481721v1

Communication dans un congrès (9)

Graph Neural Network Based on Molecular and Pharmacophoric Features for Drug Design Applications Mariana Brito Azevedo,Luc Brun,Pierre Héroux,Jean-Luc Lamotte,Ronan Bureauet 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-05110964v1
Selecting Outstanding Patterns Based on Their Neighbourhood Etienne Lehembre,Ronan Bureau,Bruno Crémilleux,Bertrand Cuissart,Jean-Luc Lamotteet 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-03658500v1
Improving SAR analysis via pharmacophoric feature selection and feature transformation Hajar Rehioui,Abdelkader Ouali,Christophe Couronne,Jean-Luc Lamotte,Alban Lepailleuret al. 10th SFCi, Sep 2021, Lille, France Communication dans un congrès hal-03786797v1
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-01024756v1
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-01023905v1
Comparing chemical fingerprints for ecotoxicology Leander Schietgat,Bertrand Cuissart,Alban Lepailleur,Kurt de Grave,Bruno Crémilleuxet al. 6èmes journées de la Société Française de Chémoinformatique, Oct 2013, Nancy, France Communication dans un congrès hal-01023845v1
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-01024454v1
Définition of a global model to determine the ecotoxicity of chemical on algea Villain Jonathan,Sylvain Lozano,Marie-Pierre Halm,Alban Lepailleur,Gilles Durrieuet al. 6ème journées de la société française de chemoinformatique, Oct 2013, Nancy, France Communication dans un congrès hal-01266109v1
New measures of interest associated to chemical patterns: definition, implementation and experimental assessment Leander Schietgat,Guillaume Poezevara,Ryan Bissell-Siders,Ronan Bureau,Bruno Crémilleuxet al. 5èmes Journées de la Société Française de Chémoinformatique, Oct 2011, Cabourg, France Communication dans un congrès hal-01021453v1

Poster de conférence (2)

Pharmacophores vs Circular Fingerprints with Learned Feature Transformation Before Clustering. Comparative Studies on Bcr-Abl Data Hajar Rehioui,Abdelkader Ouali,Alban Lepailleur,Jean-Luc Lamotte,Albrecht Zimmermannet al. 8th Chemoinformatics Strasbourg Summer School, Jun 2022, Strasbourg, France. Poster de conférence hal-03786907v1
Découverte automatique de motifs chimiques associés à un profil d'activité : application pour la recherche de structures d'alertes en mutagénicité Jean-Philippe Metivier,Alban Lepailleur,Aleksey Buzmakov,Guillaume Poezevara,Bruno Crémilleuxet al. 7èmes Journées de la Société Française de Chémoinformatique, Oct 2015, Nice, France. 2015 Poster de conférence hal-01627308v1

Chapitre d'ouvrage (3)

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-01627054v1
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-05481479v1
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-01024000v1

Autre publication scientifique (4)

Automatic Discovery of Molecular Graph Patterns Inhibiting Multiple Drug Transporters Guillaume Poezevara,Alban Lepailleur,Sylvain Lozano,Alban Arrault,Bertrand Cuissartet al. 2014 Autre publication scientifique hal-01024727v1
Knowledge Discovery in Pharmaceutical Drug Transport using Emerging Graph Patterns Guillaume Poezevara,Alban Lepailleur,Ronan Bureau,Lancelot Lemoine,Bertrand Cuissartet al. 2014 Autre publication scientifique hal-01024743v1
Supervised classification and QSAR in ecotoxicology: comparison of two methods Sylvain Lozano,Guillaume Poezevara,Bertrand Cuissart,Marie-Pierre Halm-Lemeille,Elodie Lescot-Fontaineet al. 2009 Autre publication scientifique hal-01016467v1
Assessement of chemical risk phrases in ecotoxicoloy: comparison of two methods Sylvain Lozano,Guillaume Poezevara,Bertrand Cuissart,Marie-Pierre Halm-Lemeille,Elodie Lescot-Fontaineet al. 2009 Autre publication scientifique hal-01011345v1

Logiciel (1)

Sub-Graph Pattern Explorer (SGPEx) Etienne Lehembre,Ronan Bureau,Alban Lepailleur,Jean-Luc Lamotte,Bertrand Cuissartet al. 2023, ⟨swh:1:dir:2965103b75bfde799d013a8168869ed8b6009223;origin=https://hal.archives-ouvertes.fr/hal-04057516;visit=swh:1:snp:34a1933583e423c3e278e01f7af0c30cd9bba03a;anchor=swh:1:rel:292195ed6b833ebe641c1cdaf573e4c699948d6f;path=/⟩ Logiciel hal-04057516v2