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  • Pubmed version
    • Publications of 2018

      2
      Exploration of the effect of sequence variations located inside the binding pocket of HIV-1 and HIV-2 proteases.

      Authors : Triki D , Billot T , Visseaux B, Descamps D, Flatters D , Camproux AC , Regad L .
      Publication : April 10, 2018  / 8(1):5789. doi: 10.1038 s41598-018-24124-5.
      scientific reports
      1
      Analysis of the HIV-2 protease's adaptation to various ligands: characterization of backbone asymmetry using a structural alphabet.

      Authors : Triki D , Cano Contreras ME , Flatters D , Visseaux B, Descamps D, Camproux AC , Regad L .
      Publication : 2018
       Link to online version (8(1):710)
      scientific reports
    • Publications of 2017

      27
      Breast cancer targeting through inhibition of the endoplasmic reticulum-based apoptosis regulator Nrh/BCL2L10

      Authors : Nougarede A, Popgeorgiev N, Kassem L, Omarjee S, Borel S, Mikaelian I, Lopez J, Gadet R, Marcillat O, Treilleux I,Villoutreix BO, Rimokh R, Gillet G
      Publication : December 19, 2017  / in press
      Cancer Res.
      26
      Expression and Functional Characterization of Two Natural Heparin-binding Site Variants of Antithrombin

      Authors : Dinarvand P, Yang L, Villoutreix BO,Rezaie AR
      Publication : 2017  / in press
      Journal of Thrombosis and Haemostasis
      25
      Identification of insulin-sensitizing molecules acting by disrupting the interaction between the Insulin Receptor and Grb14

      Authors : Gondoin A, Hampe C, Eudes R, Fayolle C, Pierre-Eugene C, Miteva M, Villoutreix BO, Charnay-Pouget F, Aitken DJ, Issad T, Burnol AF
      Publication : 2017  / in press
      scientific reports
      24
      Exploring the potential of a structural alphabet-based tool for mining multiple target conformations and target flexibility insight.

      Authors : Regad L, Chéron JB, Triki D, Senac C, Flatters D, Camproux AC.
      Publication : 2017  / 12(8):e0182972
      Plos ONE
      23
      A novel variant of DHH in a familial case of 46,XY disorder of sex development: Insights from molecular dynamics simulations.

      Authors : Paris F, Flatters D, Caburet S, Legois B, Servant N, Lefebvre H, Sultan C, Veitia RA.
      Publication : 2017  / 87(5):539-544
      Clin Endocrinol
      22
      Chirality in metric spaces. In memoriam Michel Deza.

      Authors : Michel Petitjean
      Publication : 2017  / in press
      Optim. Letters
      21
      Class I HDAC Inhibitors: Potential New Epigenetic Therapeutics for Alcohol Use Disorder (AUD).

      Authors : Bourguet E, Ozdarska K, Moroy G, Jeanblanc J, Naassila M.
      Publication : August 22, 2017  / in press
      J. Med. Chem.
      20
      FAF-Drugs4: Free ADME-Tox Filtering computations for chemical biology and early stages drug discovery

      Authors : David Lagorce, Lina Bouslama, Jerome Becot, Maria A. Miteva, Bruno O. Villoutreix
      Publication : 2017  / in press
      Bioinformatics
      19
      In silico model of the human ClC-Kb chloride channel: pore mapping, biostructural pathology and drug screening.

      Authors : Louet M, Bitam S, Bakouh N, Bignon Y, Planelles G, Lagorce D, Miteva M, Eladari D, Teulon J, Villoutreix BO.
      Publication : July 07, 2017  / in press
      scientific reports
      18
      Statistical profiling of one promiscuous protein binding site: illustrated by urokinase catalytic domain

      Authors : Natacha Cerisier , Leslie Regad , Dhoha Triki , Michel Petitjean , Delphine Flatters , Anne-Claude Camproux
      Publication : June 29, 2017  / 36(10),170040.
      Molecular Informatics
      17
      The cytochrome P450 3A4 has three major conformations: new clues to drug recognition by this promiscuous enzyme.

      Authors : Benkaidali L., André F., Moroy G. , Tangour B., Maurel F., Petitjean M.
      Publication : 2017  / 36(10),170044.
      Molecular Informatics
      16
      Human environmental disease network: a computational model to assess toxicology of contaminants

      Authors : Taboureau O, Audouze K.
      Publication : 2017  / 34(2):289-300
      ALTEX
      15
      A Computational Methodology to Overcome the Challenges Associated With the Search for Specific Enzyme Targets to Develop Drugs Against

      Authors : Catharina L, Ribeiro Lima C, Franca A, Ramos Guimarães AC, Alves-Ferreira M, Tuffery P, Derreumaux P, Carels N
      Publication : June 09, 2017
       Link to online version (2017:11 1177932217712471 )
      Bioinformatics and Biology Insights
      14
      Cavity Versus Ligand Shape Descriptors: Application to Urokinase Binding Pockets.

      Authors : Cerisier N, Regad L, Triki D, Camproux AC, Petitjean M.
      Publication : 2017  / 24(11):1134-1137
      J. Comput Biol.
      13
      Combined assessment of DYRK1A, BDNF and homocysteine levels as diagnostic marker for Alzheimer s disease.

      Authors : N Janel, P Alexopoulos, A Badel, F Lamari, AC Camproux, J Lagarde, S Simon, C Feraudet-Tarisse, P Lamourette, M Arbones, JL Paul, B Dubois, MC Potier, M Sarazin and JM Delabar
      Publication : 2017  / 7(6):e1154
      Transl Psychiatry
      12
      AMMOS2: a web server for protein ligand-water complexes refinement via molecular mechanics.

      Authors : Labbé C, Pencheva T, Jereva D, Desvillechabrol D, Becot J, Villoutreix BO, Pajeva I, Miteva MA
      Publication : May 09, 2017  / in press
      Nucleic Acids Research
      11
      The pepATTRACT web server for blind, large-scale peptide-protein docking.

      Authors : de Vries SJ, Rey J, Schindler CEM, Zacharias M, Tuffery P.
      Publication : April 29, 2017
       Link to online version (in press)
      Nucleic Acids Research
      10
      Investigating the Importance of the Pocket-estimation Method in Pocket-based Approaches: An Illustration Using Pocket-ligand Classification.

      Authors : Caumes G, Borrel A, Abi Hussein H, Camproux AC, Regad L.
      Publication : 2017  / 36(9)
      Molecular Informatics
      9
      Peptide Suboptimal Conformation Sampling for the Prediction of Protein-Peptide Interactions.

      Authors : Lamiable A, Thévenet P, Eustache S, Saladin A, Moroy G, Tuffery P.
      Publication : April 01, 2017
       Link to online version (2017:1561:21-34.)
      Methods Mol Biol
      8
      Computational analysis of calculated physicochemical and ADMET properties of protein-protein interaction inhibitors.

      Authors : Lagorce D, Douguet D, Miteva MA, Villoutreix BO.
      Publication : March 28, 2017  / in press
      scientific reports
      7
      Pan-Assay INterference CompoundS that may not be too painful for chemical biology projects.

      Authors : Lagorce D, Oliveira N, Miteva MA, Villoutreix BO
      Publication : March 28, 2017  / in press
      Drug Discovery Today
      6
      Gly74Ser mutation in protein C causes thrombosis due to a defect in protein S-dependent anticoagulant function.

      Authors : Chen, C, Yang L, Villoutreix BO, Wang X, Ding Q, Rezaie AR.
      Publication : March 28, 2017  / in press
      Thromb Haemost.
      5
      PatchSearch: A Fast Computational Method for Off-Target Detection.

      Authors : Rasolohery I, Moroy G, Guyon F
      Publication : March 24, 2017
       Link to online version (24;57(4):769-777.)
      J. Chem. Inf. Model.
      4
      Synthesis and biological evaluation of dihydropyrano- 2,3-c pyrazoles as a new class of PPARγ partial agonists.

      Authors : Qvortrup K, Jensen JF, Sørensen MS, Kouskoumvekaki I, Petersen RK, Taboureau O, Kristiansen K, Nielsen TE.
      Publication : February 28, 2017  / 12(2): e0162642.
      Plos ONE
      3
      Structural isosteres of phosphate groups in the Protein Data Bank

      Authors : Zhang Y, Borrel A , Ghemtio L, Regad L , Boije Af Gennäs G, Camproux AC , Yli-Kauhaluoma J, Xhaard HG.
      Publication : 2017  / 57(3):499-516.
      J. Chem. Inf. Model.
      2
      Global vision of druggability issues, applications and perspectives

      Authors : Hiba Abi Hussein , Colette Geneix , Michel Petitjean , Alexandre Borrel , Delphine Flatters , Anne-Claude Camproux
      Publication : 2017
       Link to online version (22(2):404-415)
      Drug Discovery Today
      1
      Blockade of the malignant phenotype by β-subunit selective noncovalent inhibition of immuno- and constitutive proteasomes.

      Authors : Villoutreix B.O, Khatib A.M, Cheng Y, Miteva M.A, Maréchal, X, Vidal J, Reboud-Ravau M.
      Publication : January 02, 2017  / DOI: 10.18632
      Oncotarget
    • Publications of 2016

      27
      Insights into the interaction of high potency inhibitor IRC-083864 with phosphatase CDC25.

      Authors : Sarkis M, Miteva M.A, Dasso Lang M.C, Jaouen M, Sari M.A, Galcéra M.O, Ethève-Quelquejeu M, Garbay C,Bertho G, Braud E
      Publication : December 05, 2016  / doi: 10.1002
      Proteins
      26
      Design, Synthesis, and Use of MMP-2 Inhibitor-Conjugated Quantum Dots in Functional Biochemical Assays.

      Authors : Bourguet E, Brazhnik K, Sukhanova A, Moroy G, Brassart-Pasco S, Martin AP, Villena I, Bellon G, Sapi J, Nabiev I.
      Publication : October 18, 2016  / 27(4):1067-81.
      Bioconjug Chem.
      25
      In silico structural characterization of protein targets for drug development against Trypanosoma cruzi

      Authors : Ribeiro Lima C , Carels N, Ramos Guimaraes A-C, Tufféry P, Derreumaux P.
      Publication : October 17, 2016  / in press
      J. Mol. Model.
      24
      Chiral Multitori as Snub Derivatives.

      Authors : Diudea M.V., Petitjean M.
      Publication : 2016  / 2016, 61[4-5], 327--335.
      Rev. Roum. Chim.
      23
      Acute genetic ablation of pendrin lowers blood pressure in mice.

      Authors : Trepiccione F, Soukaseum C, Baudrie V, Kumai Y, Teulon J, Villoutreix BO, Corniere N, Wangemann P, Griffith AJ, Choi BY, Hadchouel J, Chambrey R, Eladari D.
      Publication : October 06, 2016  / in press
      Nephrology Dialysis Transplantation
      22
      Effects of common pesticides on prostglandin D2 (PGD2) inhibition in SC5 mouse sertoli cells, evidence of binding at the COX-2 active site, and implications for endocrine disruption.

      Authors : Kugathas S, Audouze K , Ermler S, Orton F, Rosivatz E, Scholze M, Kortenkamp A.
      Publication : 2016  / 124(4):452-9.
      Environ Health Perspect.
      21
      Pharmacogenomics of the cytochrome P450 2C family: impacts of amino acid variations on drug metabolism.

      Authors : Isvoran A, Louet M, Vladoiu DL, Craciun D, Loriot MA, Villoutreix BO, Miteva MA
      Publication : September 27, 2016  / S1359-6446(16)30339-7
      Drug Discovery Today
      20
      Pharmacophore Model To Discover OX1 and OX2 Orexin Receptor Ligands

      Authors : Ainoleena Turku, Alexandre Borrel, Teppo O. Leino, Lasse Karhu, Jyrki P. Kukkonen, and Henri Xhaard
      Publication : September 22, 2016  / 59(18):8263-75
      J. Med. Chem.
      19
      A Cell-Penetrating Peptide Targeting AAC-11 Specifically Induces Cancer Cells Death.

      Authors : Jagot-Lacoussiere L, Kotula E, Villoutreix BO, Bruzzoni-Giovanelli H, Poyet JL.
      Publication : September 15, 2016  / 76(18):5479-90.
      Cancer Res.
      18
      In silico systems pharmacology to assess drugs therapeutic and toxic effects.

      Authors : Orozco AA, Audouze K , Brunak S, Taboureau O.
      Publication : September 06, 2016  / 22(46):6895-6902.
      Current Pharmaceutical Design
      17
      Discoidin Domains as Emerging Therapeutic Targets.

      Authors : Villoutreix BO, Miteva MA.
      Publication : August 01, 2016  / 37(8):641-59
      Trends Pharmacol Sci
      16
      Combining bioinformatics, chemoinformatics and experimental approaches to design chemical probes: Applications in the field of blood coagulation.

      Authors : Villoutreix BO
      Publication : July 01, 2016  / 74(4):253-66.
      Ann Pharm Fr
      15
      Screening for protein-protein interactions using Förster resonance energy transfer (FRET) and fluorescence lifetime imaging microscopy (FLIM

      Authors : Margineanu A, Chan JJ, Kelly DJ, Warren SC,Flatters D, Kumar S, Katan M, Dunsby CW, French PM
      Publication : June 24, 2016  / 6:28186
      scientific reports
      14
      Progress with peptide scanning to study Structure-Activity Relationships: the implications for drug discovery

      Authors : Eustache S, Leprince J, Tufféry P
      Publication : June 14, 2016  / in press
      Expert Opinion on Drug Discovery
      13
      A critical assessment of Hidden Markov Model sub-optimal sampling strategies applied to the generation of peptide 3D models.

      Authors : Lamiable A, Thevenet P, Tuffery P
      Publication : June 14, 2016  / in press
      J. Comput. Chem.
      12
      In Silico Medicinal Chemistry: Computational Methods to Support Drug Design

      Authors : Petitjean M., Camproux A.-C.
      Publication : 2016  / 11[13] 1480-1481 Edited by Nathan Brown
      ChemMedChem
      11
      Synthesis and Biological Evaluations of Cytotoxic and Antiangiogenic Triterpenoids-Jacaranone Conjugates.

      Authors : Sun H, Yue PY, Wang SR, Huo L, Zhao Y, Xie S, Kringelum JV, Lund O, Taboureau O , Zhou J, Wong RN, Fang WS.
      Publication : 2016  / 12(8):775-785.
      Medicinal chemistry
      10
      PEP-FOLD3: faster de novo structure prediction for linear peptides in solution and in complex.

      Authors : Lamiable A, Thévenet P, Rey J, Vavrusa M, Derreumaux P, Tufféry P
      Publication : April 29, 2016
       Link to online version (in press)
      Nucleic Acids Research
      9
      InterEvDock: a docking server to predict the structure of protein-protein interactions using evolutionary information.

      Authors : Yu J, Vavrusa M, Andreani J, Rey J, Tufféry P, Guerois R.
      Publication : April 29, 2016
       Link to online version (in press)
      Nucleic Acids Research
      8
      In silico characterization of the interaction between LSKL peptide, a LAP-TGF-beta derived peptide, and ADAMTS1.

      Authors : Laurent MA, Bonnier D, Théret N, Tufféry P, Moroy G
      Publication : April 21, 2016
       Link to online version (61:155-61)
      Computational Biology and Chemistry
      7
      Binding of phenothiazines into allosteric hydrophobic pocket of human thioredoxin 1.

      Authors : Philot EA, da Mata Lopes D, de Souza AT, Braz AS, Nantes IL, Rodrigues T, Perahia D, Miteva MA, Scott LP
      Publication : April 01, 2016  / 45(3):279-86
      Eur Biophys J.
      6
      Effect of cadmium administration in hyperhomocysteinemic mice due to cystathionine beta synthase deficiency.

      Authors : Ramambason C, Moroy G, Daubigney F, Paul JL, Janel N.
      Publication : March 10, 2016  / 2016; 68(6):365-70.
      Exp Toxicol Pathol.
      5
      Investigating the impact of missense mutations in hCES1 by in silico structure-based approaches.

      Authors : Nzabonimpa GS, Rasmussen HB, Brunak S, Taboureau O
      Publication : February 25, 2016  / in press
      Drug Metabol Personal Ther.
      4
      ChemProt-3.0: a global chemical biology diseases mapping.

      Authors : Kringelum J, Kjaerulff SK, Brunak S, Lund O, Oprea TI, Taboureau O.
      Publication : February 13, 2016
       Link to online version (2016 Feb 13)
      database
      3
      Stabilization of protein-protein interaction complexes through small molecules.

      Authors : Zarzycka B, Kuenemann MA, Miteva MA, Nicolaes GA, Vriend G, Sperandio O.
      Publication : January 01, 2016
       Link to online version (21(1):48-57.)
      Drug Discovery Today
      2
      iPPI-DB: an online database of modulators of protein-protein interactions.

      Authors : Labbé CM, Kuenemann MA, Zarzycka B, Vriend G, Nicolaes GA, Lagorce D, Miteva MA, Villoutreix BO, Sperandio O.
      Publication : January 01, 2016
       Link to online version (4;44(D1):D542-7.)
      Nucleic Acids Research
      1
      Assessment of some pesticides interactions with human cytochrome P450: CYP2C8, CYP2C9 and CYP2C19 by molecular docking approach.

      Authors : A. Ciorsac, D.Vladoiu, C.Fagnen, M. Louet, MA. Miteva, A.Isvoran
      Publication : January 01, 2016  / 1722, 300001
      AIP Conference Proceeding Series
    • Oral Presentations of 2016

      13
      Pharmacogenetics of Cytochrome P450: In silico prediction of the impact of amino acid variants of CYP2C9 for drug metabolism.

      Authors : Maxime Louet invited speaker

      From November 15 to November 16, 2016
      Optimizing Leads and Predicting Drug Toxicity World Preclinical Congress Europe
      Lisbonne / Portugal
      12
      Bio and chemoinformatics studies of the discoidin domains: application to blood coagulation proteins.

      Authors : B Villoutreix invited speaker

      October 26, 2016
      Université Pierre et Marie Curie CHU Pitié Salpêtrière
      Paris / France
      11
      Introduction to virtual screening: chemical compounds collections.

      Authors : Maria Miteva invited speaker

      September 26-29, 2016
      Ecole thématique Modélisation et Dynamique Moléculaire GGMM
      Montpellier / France
      10
      In silico drug discovery: Opportunities for challenging targets

      Authors : Maria Miteva invited speaker

      September 12, 2016
      Univ. Paris Descartes - Faculté de Pharmacie
      Paris / France
      9
      Structure based virtual screening to target protein-protein interactions.

      Authors : Maria Miteva invited speaker

      August 22-26, 2016
      VIII Molecular Modeling and System Biology School
      Rio / Brazil
      8
      In silico approaches to study Cytochrome P450 pharmacogenetics.

      Authors : Maxime Louet invited speaker

      July 07, 2016
      Current Trends in Chemoinformatics.
      Timisoara / Romania
      7
      Academic Drug Discovery : Opportunities for challenging targets.

      Authors : Maria Miteva invited speaker

      July 07, 2016
      Current trends in chemoinformatics
      Timisoara / Romania
      6
      Design of Chemical Probes Acting on Emerging Targets Assisted by Online Computational Tools

      Authors : B Villoutreix invited speaker

      From July 06 to July 08, 2016
      International Conference on Medicinal Chemistry - Interfacing chemical biology and drug discovery
      Caen / France
      5
      Computational methods to detect druggable sites on pharmaceutical targets

      Authors : Camproux A-C. invited speaker

      June 06-10, 2016
      Scientific School on Computational Modeling for Life Sciences
      Pula / Italy
      4
      PockDrug/PockDrug-Server

      Authors : Camproux A-C. , Abi Hussein H. invited speaker

      June 06-10, 2016
      Scientific School on Computational Modeling for Life Sciences
      Pula / Italy
      3
      Protein dynamics and drug design.

      Authors : M.Miteva

      March 11, 2016
      (invited)
      Ecole Normale Supérieure de Cachan / France
      2
      Integration d'approches bio et chemoinformatiques dans le processus de developpement des medicaments de demain.

      Authors : B Villoutreix invited speaker

      January 20, 2016
      Academie nationale de Pharmacie, Paris, France
      Paris / France
      1
      The prospect of in silico toxicology.

      Authors : Audouze K. invited speaker

      January 20, 2016
      8th Annual meeting of the danish society of pharmacology
      Odense / Denmark
    • Posters of 2016

      2
      Bioinformatic analysis of The HIV-2 protease deformation involved by inhibitor binding from a set of crystal structures

      Authors : L. Regad , D. Triki , M. Cano , D. Flatters , B. Visseaux, D. Descamps, AC. Camproux

      October 04-05, 2016
      ANRS international research symposium, Institut Pasteur
      Paris / France
      1
      Study of natural resistance mechanisms of HIV protease-2 (PR2) against protease inhibitor (PI) using bioinformatics tools

      Authors : D. Triki , T. Billot , B. Visseaux, D. Descamps, AC. Camproux , L. Regad

      October 04-05, 2016
      ANRS international research symposium, Institut Pasteur
      Paris / France
  • The laboratory actually owns 5 patents in total :

    1
    COMPOUNDS TARGETING THE BFL-1 ANTI-APOPTOTIC PROTEIN AND USES THEREOF FOR THE TREATMENT OF CANCER.

    Inventors : BONNEFOY-BERARD N; DEPREZ B; SPERANDIO O; DEBAUD AL; VILLOUTREIX Bruno; LEROUX F.
    Patent number : WO/2014/EP77041 2014-12-09
    2
    MOLECULES INHIBITING A METABOLIC PATHWAY INVOLVING THE SYK PROTEIN TYROSINE KINASE AND METHOD FOR IDENTIFYING SAID MOLECULES.

    Inventors : DARIAVACH Piona ; MARTINEAU Pierre,Emile,Ulysse ; VILLOUTREIX Bruno
    Patent number : WO/2009/133294 and European Patent Office, Feb 25, 2015 number 2285366
    3
    PIPERAZINES DERIVATIVES AS PROTEASOME MODULATORS.

    Inventors : VILLOUTREIX Bruno; REBOUD-RAVAUX Michèle; BASSE Nicolas; VIDAL Joëlle; MONTES Matthieu
    Patent number : WO/2010/001366
    4
    NITROGEN HETEROCYCLE DERIVATIVES AS PROTEASOME MODULATORS.

    Inventors : VILLOUTREIX Bruno; REBOUD-RAVAUX Michèle; BASSE Nicolas; VIDAL Joëlle; MONTES Matthieu
    Patent number : WO/2010/001365
    5
    USE OF DERIVATIVES OF 3-OXO-2,3-DIHYDRO-5H-THIAZOLOF[3,2-A]PYRIMIDINE OR OF 3-OXO-2,3-DIHYDRO-5H-SELENAZOLO[3,2-A]PYRIMIDINE OR OF 3-OXO-1,2,3-TRIHYDRO-5H-IMIDAZOLO[1,2-A]PYRIMIDINE FOR THE PREPARATION OF PHARMACEUTICAL COMPOSITIONS INTENDED FOR THE TREATMENT OF CANCER.

    Inventors : GARBAY Christiane; VILLOUTREIX Bruno; BRAUD Emmanuelle; GODDARD Mary-Lorène; KOLB Stéphanie; MITEVA Maria
    Patent number : WO/2008/149311
Molécules Thérapeutiques in silico (MTi)
Université Paris Diderot - Inserm UMR-S 973
Bât Lamarck A, 4th & 5th floor , Mailbox 7113
35 Rue Hélène Brion
75205 PARIS CEDEX 13

Phone : (331) 57 27 83 86
Fax: : (331) 57 27 83 72

Molécules Thérapeutiques in silico (MTi)
Université Paris Diderot - Inserm UMR-S 973
Bât Lamarck A, 4th & 5th floor , Mailbox 7113
35 Rue Hélène Brion
75205 PARIS CEDEX 13

Phone : (331) 57 27 83 86
Fax: : (331) 57 27 83 72

Molécules Thérapeutiques in silico (MTi)
Université Paris Diderot - Inserm UMR-S 973
Bât Lamarck A, 4th & 5th floor , Mailbox 7113
35 Rue Hélène Brion
75205 PARIS CEDEX 13

Phone : (331) 57 27 83 86
Fax: : (331) 57 27 83 72