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  • Pubmed version
    • Publications of 2018

      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
    • Publications of 2015

      34
      Computational methods for reproductive and developmental toxicology.

      Authors : Olivier Taboureau , Karine Audouze , and Søren Brunak
      Publication : 2015  / 3, 23-35.
      REACH and Environmental Chemicals.
      33
      Exposure to perfluorononanoic acid combined with a low-dose mixture of 14 human-relevant compounds disturbs energy/lipid homeostasis in rats.

      Authors : Skov K, Kongsbag K, Hadrup N, Frandsen HL, Svingen T, Smedsgaard J, Audouze K , Eklund AC, Vinggaard AM.
      Publication : 2015  / 11, 1451-1464.
      Metabolomics
      32
      Sampling of conformational ensemble for virtual screening using molecular dynamics simulations and normal mode analysis.

      Authors : G. Moroy, O. Sperandio, S. Rielland, S. Khemka, K. Druart, D. Goyal, D. Perahia, M. A. Miteva
      Publication : November 01, 2015  / 7(17):2317-31
      Future Med Chem
      31
      Chemical biology databases : from agregation, curation to représentation.

      Authors : Audouze K., Taboureau O.
      Publication : 2015  / 14:25-9
      Drug Discovery Today
      30
      INDICES Consortium. Individualization of treatments with drugs metabolized by CES1 : combining genetics and metabolomics.

      Authors : Rasmussen HB, Bjerre D, Linnet K, Jurgens G, Dalhoff K, Stefansson H, Hankemeier T, Kaddurah-Daouk R, Taboureau O , Brunak S, Houmann T, Jeppesen P, Pagsberg AK, Plessen K, Dyrborg J, Hansen PR, Hansen PE, Hugues T, Werge T
      Publication : 2015  / 16(6):649-65
      Pharmacogenomics
      29
      Genetic polymorphisms associated with increased risk of developing chronic myelogenous leukemia.

      Authors : Bruzzoni-Giovanelli H, González J, Sigaux F, Villoutreix BO, Cayuela JM, Guilhot J, Preudhomme C, Guilhot F, Poyet JL and Rousselot P
      Publication : September 21, 2015  / in press
      Oncotarget
      28
      Effects of Common Pesticides on Prostaglandin D2 (PGD2) Inhibition in SC5 Mouse Sertoli Cells, Evidence of Binding at the COX2 Active Site, and Implications for Endocrine Disruption.

      Authors : Kugathas S, Audouze K, Ermler S, Orton F, Rosivatz E, Scholze M, Kortenkamp A.
      Publication : 2015
       Link to online version (in press)
      Environ Health Perspect.
      27
      Integrated structure- and ligand-based in silico approach to predict inhibition of cytochrome P450 2D6.

      Authors : Martiny VY, Carbonell P, Chevillard F, Moroy G, Nicot AB, Vayer P, Villoutreix BO, Miteva MA
      Publication : August 26, 2015
       Link to online version (in press)
      Bioinformatics
      26
      HHalign-KBest: Exploring sub-optimal alignments for remote homology comparative modeling

      Authors : Yu J, Picord G, Tuffery P, Guerois R
      Publication : July 21, 2015  / in press
      Bioinformatics
      25
      System Biology : a new paradigm for drug discovery

      Authors : H. Abi Hussein , A. Borrel , L. Regad , D. Flatters , A. Badel , C. Geneix , M. Petitjean , A.-C. Camproux and O. Taboureau
      Publication : 2015  / ISBN : 9780124172050 (Academic Press)
      The Practice of Medicinal Chemistry-Fourth Edition
      24
      Therapeutic targeting of nuclear gamma-tubulin in RB1-negative tumors.

      Authors : Lindstrom L, Villoutreix BO, Lehn S, Hellsten R, Nilsson E, Crneta E, Olsson R, Alvarado-Kristensson M.
      Publication : July 01, 2015
       Link to online version (13(7):1073-82)
      Molecular Cancer Research
      23
      PockDrug-Server: a new web server for predicting pocket druggability on holo and apo proteins

      Authors : Hiba Abi Hussein, Alexandre Borrel, Colette Geneix, Michel Petitjean, Leslie Regad, Anne-Claude Camproux
      Publication : 2015
       Link to online version (i43(W1):W436-42.)
      Nucleic Acids Research
      22
      BCSearch: fast structural fragment mining over large collections of protein structures.

      Authors : Guyon F, Martz F, Vavrusa M, Bécot J, Rey J, Tufféry P.
      Publication : July 01, 2015
       Link to online version (2015 43(W1):W378-82.)
      Nucleic Acids Research
      21
      Evolution of substrate recognition sites (SRSs) in cytochromes P450 from Apiaceae exemplified by the CYP71AJ subfamily.

      Authors : Dueholm B., Krieger C., Drew D., Olry A., Kamo T., Taboureau O., Weitzel C., Bourgaud F., Hehn A., Simonsen HT.
      Publication : June 26, 2015  / 15:122
      BMC Evol. Biol
      20
      Analytical algorithms for ligand cone angles calculations. Application to triphenylphosphine palladium complexes.

      Authors : Petitjean M.
      Publication : June 05, 2015  / 18[6], 678-684
      Compt. Rend. Chim.
      19
      PockDrug: a model for predicting pocket druggability that overcomes pocket estimation uncertainties

      Authors : Borrel Alexandre,Regad Leslie, Xhaard Henri, Petitjean Michel, Camproux Anne-Claude
      Publication : April 27, 2015  / 55(4):882-95
      J. Chem. Inf. Model.
      18
      Theileria parasites secrete a prolyl isomerase which contributes to host leukocyte transformation.

      Authors : Marsolier J, Perichon M, DeBarry JD, Villoutreix BO, Chluba J, Garrido C, Zhou XZ, Lu KP, Ait-Si-Ali S, Fritsch L, Mhadhbi M, Medjkane S, Weitzman JB.
      Publication : April 16, 2015  / 520(7547):378-82
      Nature
      17
      Accessing external innovation in drug discovery and development

      Authors : Tuffery P.
      Publication : April 10, 2015  / in press
      Expert Opinion on Drug Discovery
      16
      MTiOpenScreen: a web server for structure-based virtual screening.

      Authors : Labbé C, Rey J, Lagorce D, Vavruša M, Becot J, Sperandio O, Villoutreix B, Tuffery P, Miteva M
      Publication : April 03, 2015
       Link to online version (43(W1):W448-54)
      Nucleic Acids Research
      15
      FAF-Drugs3: a web-server for compound property calculation and chemical library design.

      Authors : Lagorce D, Sperandio O, Baell JB, Miteva MA, Villoutreix BO
      Publication : April 03, 2015
       Link to online version (43(W1):W200-7)
      Nucleic Acids Research
      14
      Prediction of Structural Patterns of Interest from Protein Primary Sequence through Structural Alphabet: Illustration to ATP/GTP Binding Site Prediction

      Authors : Christelle Reynes, Leslie Regad , Robert Sabatier and Anne-Claude Camproux
      Publication : 2015
       Link to online version (6:1 )
      Journal of Data Mining in Genomics and Proteomics
      13
      Synthetic Lethals in HIV: Ways to Avoid Drug Resistance

      Authors : Petitjean M., Badel A., Veitia R.A., Vanet A.
      Publication : 2015  / 10, 17.
      Biology Direct
      12
      A hot-spot of in-frame duplications activates the oncoprotein AKT1 in juvenile granulosa cell tumors

      Authors : L. Bessière, A.-L. Todeschini, A. Auguste, S. Sarnacki, D. Flatters, B. Legois, C. Sultan, N. Kalfa, L. Galmiche, R. Veitia
      Publication : 2015
       Link to online version (2(5) : 421- 431)
      EBioMedicine
      11
      Computational investigations of hERG channel blockers: New insights and current predictive models.

      Authors : Villoutreix BO, Taboureau O.
      Publication : March 11, 2015
       Link to online version (86:72-82)
      Adv Drug Deliv Rev
      10
      In silico design of low molecular weight protein-protein interaction inhibitors: overall concept and recent advances.

      Authors : Kuenemann MA, Sperandio O, Labbe CM, Lagorce D, Miteva MA, Villoutreix BO
      Publication : March 05, 2015
       Link to online version (119(1):20-32.)
      Progress in Biophysics and Molecular Biology
      9
      Transcriptome profiling of brown adipose tissue during cold exposure reveals extensive regulation of glucose metabolism.

      Authors : Hao Q, Yadav R, Basse AL, Petersen S, Sonne SB, Rasmussen S, Zhu Q, Lu Z, Wang J, Audouze K, Gupta R, Madsen L, Kristiansen K, Hansen JB.
      Publication : March 01, 2015  / 308(5):E380-92
      Am J Physiol Endocrinol Metab.
      8
      Les chimiothèques ciblant les interactions protéine-protéine.

      Authors : Sperandio O, Villoutreix BO, Morelli X, Roche P
      Publication : February 24, 2015  / Med Sci (Paris) 31, 311-318.
      Medecine Sciences
      7
      An exploration of the 3D chemical space has highlighted a specific shape profile for the compounds intended to inhibit protein-protein interactions

      Authors : Kuenemann M.A., Bourbon L.M., Labbé C.M., Villoutreix B.O., Sperandio O.
      Publication : February 13, 2015
       Link to online version (Volume 16 Suppl 3)
      BMC Bioinformatics
      6
      Functional characterization of two novel non-synonymous alterations in CD46 and a Q950H change in factor H found in atypical hemolytic uremic syndrome patients.

      Authors : Mohlin FC, Nilsson SC, Levart TK, Golubovic E, Rusai K, Muller-Sacherer T, Arbeiter K, Pallinger E, Szarvas N, Csuka D, Szilagyi A, Villoutreix BO, Prohaszka Z, Blom AM
      Publication : February 11, 2015  / 65(2):367-76
      Molecular Immunology
      5
      Tampering with Cell Division by Using Small-Molecule Inhibitors of CDK-CKS Protein Interactions.

      Authors : Hamdi A, Lesnard A, Suzanne P, Robert T, Miteva MA, Pellerano M, Didier B, Ficko-Blean E, Lobstein A, Hibert M, Rault S, Morris MC, Colas P.
      Publication : February 09, 2015
       Link to online version (9;16(3):432-9.)
      ChemBioChem
      4
      The most chiral disphenoid.

      Authors : Petitjean M.
      Publication : January 27, 2015  / 2015, 73[2], 375-384.
      MATCH Commun. Math. Comput. Chem.
      3
      DNA Damage-Induced Nuclear Translocation of Apaf-1 is Mediated by Nucleoporin Nup107.

      Authors : Jagot-Lacoussiere L, Faye A, Villoutreix B, Rain JC, Poyet JL.
      Publication : January 27, 2015  / 14(8):1242-51
      Cell Cycle
      2
      Amino acid residues in the laminin G domains of protein S involved in tissue factor pathway inhibitor interaction.

      Authors : Somajo S, Ahnström J, Fernandez-Recio J, Gierula M, Villoutreix BO, Dahlback B.
      Publication : January 05, 2015  / 113(5):976-87
      Thromb Haemost.
      1
      De novo peptide structure prediction: an overview.

      Authors : Thévenet P, Rey J, Moroy G, Tuffery P.
      Publication : January 01, 2015
       Link to online version (1268:1-13.)
      Methods Mol Biol
    • Publications of 2014

      26
      Tampering with cell division using small-molecule inhibitors of CDK-CKS protein interactions.

      Authors : A. Hamdi, A. Lesnard, P. Suzanne, T. Robert, M.A. Miteva, M. Pellerano, B. Didier, E. Ficko-Blean, A. Lobstein, M. Hibert, S. Rault, M.C. Morris, P.Colas
      Publication : December 01, 2014  / 16(3):432-9
      ChemBioChem
      25
      Biosynthesis of the cyanobacterial neurotoxins anatoxin-a and homoanatoxin-a: From the genome to the metabolites

      Authors : A. Méjean, R. Mazmouz, G. Paci, K. Moncoq, L. Regad, A. Combes, V. Pichon, O. Ploux
      Publication : December 01, 2014  / Volume 91, 1 December 2014, Pages 166-167
      Toxicon
      24
      Rational design of small-molecule stabilizers of spermine synthase dimer by virtual screening and free energy-based approach.

      Authors : Zhang Z, Martiny V, Lagorce D, Ikeguchi Y, Alexov E, Miteva MA
      Publication : October 23, 2014
       Link to online version (9(10):e110884)
      Plos ONE
      23
      BactPepDB: a database of predicted peptides from an exhaustive survey of complete prokaryote genomes

      Authors : Julien Rey, Patrick Deschavanne , Pierre Tuffery
      Publication : October 09, 2014  / bau119.
      database
      22
      Which Three-Dimensional Characteristics Make Efficient Inhibitors of Protein-Protein Interactions?

      Authors : Kuenemann MA, Bourbon LM, Labbé CM, Villoutreix BO, Sperandio O.
      Publication : October 06, 2014
       Link to online version ((Web): October 6, 2014)
      J. Chem. Inf. Model.
      21
      Post-docking optimization of protein-ligand interactions involving water molecules.

      Authors : Jereva D, Pencheva T, Lagorce D, Desvillechabrol D, Pajeva I, Miteva MA
      Publication : September 22, 2014
       Link to online version ( 23(5)745-756)
      Asian J Physics
      20
      The CCA-end of P-tRNA contacts both the human RPL36AL and the A-site bound translation termination factor eRF1 at the peptidyl transferase center of the human 80S ribosome

      Authors : Codjo Hountondji, Konstantin Bulygin, Jean-Bernard Créchet, Anne Woisard, Pierre Tuffery, Jun-ichi Nakayama, Ludmila Frolova, Knud H. Nierhaus, Galina Karpova, and Soria Baouz
      Publication : August 25, 2014  / 11;8:52-67.
      The open biochemistry journal
      19
      Improved PEP-FOLD approach for peptide and miniprotein structure prediction

      Authors : Yimin Shen , Julien Maupetit , Philippe Derreumaux , and Pierre Tuffery
      Publication : August 20, 2014
       Link to online version (43(13):4871-93.)
      J. Chem. Theory Comput.
      18
      VIRAPOPS2 Supports the Influenza Virus Reassortments

      Authors : Petitjean M., Vanet A.
      Publication : August 17, 2014
       Link to online version (9:18)
      Source Code Biol Med.
      17
      Discovery of novel inhibitors of vascular endothelial growth factor-A-Neuropilin-1 interaction by structure-based virtual screening.

      Authors : Starzec A, Miteva MA, Ladam P, Villoutreix BO, Perret GY.
      Publication : August 01, 2014
       Link to online version (1;22(15):4042-8)
      Bioorganic Medicinal Chemistry
      16
      A Medicago truncatula rdr6 allele impairs transgene silencing and endogenous phased siRNA production but not development.

      Authors : Bustos-Sanmamed P1, Hudik E, Laffont C, Reynes C, Sallet E, Wen J, Mysore KS, Camproux AC , Hartmann C, Gouzy J, Frugier F, Crespi M, Lelandais-Brière C.
      Publication : July 24, 2014
       Link to online version (in press)
      Plant Biotechnol J.
      15
      PEP-SiteFinder: a tool for the blind identification of peptide binding sites on protein surfaces.

      Authors : Adrien Saladin, Julien Rey, Pierre Thévenet, Martin Zacharias, Gautier Moroy and Pierre Tufféry
      Publication : July 01, 2014
       Link to online version (42(Web Server issue):W221-6.)
      Nucleic Acids Research
      14
      Imidazole-derived 2-N-carbamoylmethyl-alkylaminoacetic acids, substrate-dependent modulators of insulin-degrading enzyme in amyloid-β hydrolysis.

      Authors : Charton J, Gauriot M, Guo Q, Hennuyer N, Marechal X, Dumont J, Hamdane M, Pottiez V, Landry V, Sperandio O, Flipo M, Buee L, Staels B, Leroux F, Tang WJ, Deprez B, Deprez-Poulain R.
      Publication : May 22, 2014
       Link to online version (79:184-93)
      European Journal of Medicinal Chemistry
      13
      Identification of small inhibitory molecules targeting the Bfl-1 anti-apoptotic protein that alleviate resistance to ABT737.

      Authors : Mathieu A.L., Sperandio O., Pottiez V., Balzarin S., Herledan A., Elkaim J.O., Fogeron M.L., Piveteau C., Dassonneville S., Deprez B., Villoutreix B.O.,Bonnefoy N. and Leroux F.
      Publication : 2014
       Link to online version (19(7):1035-1046)
      Journal of Biomolecular Screening
      12
      Ligand Efficiency Driven Design of New Inhibitors of Mycobacterium tuberculosis Transcriptional Repressor EthR Using Fragment Growing, Merging, and Linking Approaches

      Authors : Villemagne B., Flipo M., Blondiaux N., Crauste C., Malaquin S., Leroux F., Piveteau C., Villeret V., Brodin P., Villoutreix B.O., Sperandio O., Soror S.H., Wohlkönig A., Wintjens R., Deprez B., Baulard A.R., Willand N.
      Publication : 2014
       Link to online version (57(11):4876-88)
      J. Med. Chem.
      11
      Identification of odorant-receptor interactions by global mapping of the human odorome.

      Authors : Audouze K., Tromelin A., Le Bon A.M., Belloir C., Petersen R.K., Kristiansen K., Brunak S., Taboureau O.
      Publication : April 29, 2014
       Link to online version ((4):e93037)
      Plos ONE
      10
      Identification of novel small molecule inhibitors of activated protein C.

      Authors : Sperandio O., Wildhagen K.C., Schrijver R., Wielders S., Villoutreix B.O., Nicolaes G.A.
      Publication : 2014
       Link to online version (79:184-93)
      Thromb Res.
      9
      Solid-phase synthesis and biological evaluation of N-dipeptido L-homoserine lactones as quorum sensing activators.

      Authors : Hansen M.R., Le Quement S.T., Jakobsen T.H., Skovstrup S., Taboureau O., Tolker-Nielsen T., Givskov M., Nielsen TE.
      Publication : February 10, 2014
       Link to online version (15(3):460-5)
      ChemBioChem
      8
      Excitation/inhibition balance and learning are modified by Dyrk1a gene dosage

      Authors : Benoit Souchet, Fayçal Guedj, Ignasi Sahun, Arnaud Duchon, Fabrice Daubigney, Anne Badel, Yuchio Yanagawa, Maria Jose Barallobre, Mara Dierssen, Eugene Yu, Yann Herault, Mariona Arbones, Nathalie Janel, Nicole Creau.
      Publication : 2014  / 69:65-75
      Neurobiology of Disease Manuscript
      7
      Drug-Like Protein-Protein Interaction Modulators: Challenges and Opportunities for Drug Discovery and Chemical Biology.

      Authors : Villoutreix B.O., Kuenemann M.A., Poyet J.L., Bruzzoni-Giovanelli H., Labbe C., Lagorce D., Sperandio O., Miteva M.A.
      Publication : 2014
       Link to online version (33(6-7):414-437)
      Molecular Informatics
      6
      The OPEP coarsegrained protein model: from single molecules, amyloid formation, role of macromolecular crowding and hydrodynamics to RNA/DNA complexes

      Authors : Fabio Sterpone, Simone Melchionna, Pierre Tufféry, Samuela Pasquali, Normand Mousseau, Tristan Cragnolini, Yassmine Chebaro, Jean-Francois Saint-Pierre, Maria Kalimeri, Alessandro Barducci, Yohan Laurin, Alex Tek,Marc Baaden, Phuong Hoang Nguyen, and Philippe Derreumaux
      Publication : 2014  / 43(13):4871-93.
      Chem. Soc. Rev.
      5
      Editorial: Chirality and Symmetry in the Chemical and PhysicalStructure of Matter.

      Authors : Borovkov V., Petitjean M.
      Publication : 2014
       Link to online version (25[2]-53-54)
      Symm. Cult. Sci.
      4
      Rational design of small molecules targeting the C2 domain of coagulation factor VIII.

      Authors : Nicolaes G.A., Kulharia M., Voorberg J., Kaijen P.H., Wroblewska A., Wielders S., Schrijver R., Sperandio O., Villoutreix B.O.
      Publication : 2014
       Link to online version (123(1):11320)
      Blood
      3
      VIRAPOPS: a Forward Simulator Dedicated to Rapidly Evolved Viral Populations

      Authors : Petitjean M., Vanet A.
      Publication : 2014
       Link to online version (30[4]- 578580)
      Bioinformatics
      2
      Computing cavities, channels, pores and pockets in proteins from nonspherical ligands models.

      Authors : Benkaidali L., André F., Maouche B., Siregar P., Benyettou M., Maurel F., Petitjean M.
      Publication : 2014
       Link to online version (30[6]- 792800)
      Bioinformatics
      1
      Fast protein fragment similarity scoring using a Binet-Cauchy Kernel.

      Authors : F. Guyon , P. Tufféry
      Publication : 2014
       Link to online version (30 (6): 792-800)
      Bioinformatics
    • Publications of 2013

      23
      Structure of the prolyl-acyl carrier protein oxidase involved in thebiosynthesis of the cyanotoxin anatoxin-a.

      Authors : Moncoq K., Regad L., Mann S., Mejean A., Ploux O.
      Publication : 2013
       Link to online version (D69 - 2340-2352)
      Acta Cryst. D.
      22
      Identification by in silico and in vitro screenings of small organic molecules acting as reversible inhibitors of kallikreins.

      Authors : Tana X., Bertonati C., Qina L., Furioc L., El Amria C., Hovnanian A., Reboud-Ravaux M., Villoutreix B.O.
      Publication : 2013
       Link to online version (70:661-8)
      European Journal of Medicinal Chemistry
      21
      Detecting protein candidate fragments using a structuralalphabet profile comparison approach.

      Authors : Shen Y., Picord G., Guyon F., Tufféry P.
      Publication : 2013  / 8(11):e80493
      Plos ONE
      20
      Aggrecanase-2 inhibitors based on the acylthiosemicarbazide zinc-binding group.

      Authors : Maingot L., Elbakali J., Dumont J., Bosc D., Cousaert N., Urban A., Deglane G., Villoutreix B.O., Nagase H., Sperandio O., Leroux F., Deprez B., Deprez-Poulain R.
      Publication : 2013
       Link to online version (69C:244-261)
      European Journal of Medicinal Chemistry
      19
      The effect of network biology on drug toxicology.

      Authors : Gautier L., Taboureau O., Audouze K.
      Publication : 2013
       Link to online version (9(11):140918)
      Expert Opin Drug Metab Toxicol.
      18
      In silico mechanistic profiling to probe small molecule binding to sulfotransferases.

      Authors : Martiny V.Y., Carbonell P., Lagorce D., Villoutreix B.O., Moroy G., Miteva M.A.
      Publication : 2013
       Link to online version (8(9):e73587)
      Plos ONE
      17
      Physico-chemical characterization of African urban aerosols (Bamako in Mali and Dakar in Senegal) and their toxic effects in human bronchial epithelial cells: description of a worrying situation.

      Authors : S. Val, C. Liousse, EH. Doumbia, C. Galy-Lacaux, H. Cachier, N. Marchand, A. Badel, E. Gardrat, A. Sylvestre, A. Baeza-Squiban
      Publication : 2013
       Link to online version (10(1):10)
      Part Fibre Toxicol.
      16
      Advances in molecular modeling of human cytochrome P450 polymorphism.

      Authors : Martiny V.Y., Miteva M.A.
      Publication : 2013
       Link to online version (425(21):397892)
      J. Mol. Biol.
      15
      Computational analysis of protein-protein interfaces involving an alpha helix: insights for terphenyl-like molecules binding.

      Authors : Isvoran A., Craciun D., Martiny V.Y., Sperandio O., Miteva M.A.
      Publication : 2013
       Link to online version (14(1):31)
      BMC Pharmacol Toxicol.
      14
      Insights into an Original Pocket-Ligand Pair Classification: A Promising Tool for Ligand Profile Prediction

      Authors : Pérot S. , Regad L. , Reynès C., Sperandio O. , Miteva M.A., Villoutreix B.O., Camproux A-C.
      Publication : 2013
       Link to online version (8(6):e63730)
      Plos ONE
      13
      One hundred thousand mouse clicks down the road: a compilation of online resources supporting drug discovery collected over a decade.

      Authors : Villoutreix B.O., Lagorce D., Labbé C.M., Sperandio O., Miteva M.A.
      Publication : 2013
       Link to online version (18(21-22):10819)
      Drug Discovery Today
      12
      1,2,4-triazole derivatives as transient inactivators of kallikreins involved in skin diseases

      Authors : Tana X., Furio L., Reboud-Ravaux M., Villoutreix B.O., Hovnanian A., El Amri C.
      Publication : 2013
       Link to online version (23(16):4547-51)
      Bioorganic & Medicinal Chemistry Letters
      11
      Discovery of a Novel Selective PPARγ Ligand with Partial Agonist Binding Properties by Integrated in Silico/in Vitro Work Flow.

      Authors : Kouskoumvekaki I, Petersen R.K, Fratev F., Taboureau O., Nielsen T.E., Oprea T.I., Sonne S.B., Flindt E.N., Jónsdóttir S.Ó., Kristiansen K.
      Publication : 2013
       Link to online version (53(4):92337)
      J. Chem. Inf. Model.
      10
      HExpoChem: a systems biology resource to explore human exposure to chemicals.

      Authors : Taboureau O., Jacobsen UP., Kalhauge C., Edsgärd D., Rigina O, Gupta R, Audouze K.
      Publication : 2013
       Link to online version (29(9):12312)
      Bioinformatics
      9
      Post-docking Optimization and Analysis of Protein-Ligand Interactions of Estrogen Receptor Alpha using AMMOS Software.

      Authors : Pencheva T., Jereva D., Miteva M.A., Pajeva I.
      Publication : 2013
       Link to online version (9(1):83-94)
      Curr Comput Aided Drug Design
      8
      iPPI-DB: A manually curated and interactive database of small non-peptide inhibitors of protein-protein interactions.

      Authors : Labbé C.M., Laconde G., Kuenemann M.A., Villoutreix B.O., Sperandio O.
      Publication : 2013
       Link to online version (18(19-20):958-68)
      Drug Discovery Today
      7
      Molecular basis of coagulation factor V deficiency caused by the R1698W inter-domain mutation.

      Authors : Calzavarini S., Villoutreix B.O., Lunghi B., Livaja R., Bernardi F., Dahlbëack B.
      Publication : 2013
       Link to online version (110(1):31-8)
      Thromb Haemost.
      6
      A rational free energy-based approach to understanding and targeting disease-causing missense mutations.

      Authors : Zhang Z., Witham S., Petukh M., Moroy G., Miteva M.A., Ikeguchi Y., Alexov E.
      Publication : 2013
       Link to online version (20(4):643-51)
      J. Am. Med. Inform. Assoc.
      5
      Missense mutations in SLC26A8, encoding a sperm-specific activator of the Cystic Fibrosis Transmembrane conductance Regulator.

      Authors : Dirami T., Rode B., Jollivet M., Da Silva N., Escalier D., Gaitch N., Norez C., Tufféry P., Wolf J.P., Becq F., Ray P.F., Dulioust E., Gacon G., Bienvenu T., and Touré A.
      Publication : 2013
       Link to online version (92(5):760-6)
      The American Journal of Human Genetics
      4
      1,2,4-Oxadiazoles identified by virtual screening and their non-covalent inhibition of the human 20S proteasome.

      Authors : Marechal X., Genin E., Qin L., Sperandio O., Montes M., Basse N., Richy N., Miteva M.A., Reboud-Ravaux M., Vidal J., Villoutreix B.O.
      Publication : 2013
       Link to online version (20(18):2351-62)
      Current Medicinal Chemistry
      3
      Comparative analysis of interactions of RASSF1-10

      Authors : J.J. Chan, D. Flatters, F. Rodrigues-Lima, J. Yan, K. Thalassinos and M. Katan
      Publication : 2013
       Link to online version (53(2):190-201)
      Advances in Biological Regulation
      2
      Identification of LasR Ligands through a Virtual Screening Approach.

      Authors : Skovstrup S, Le Quement ST, Hansen T, Jakobsen TH, Harmsen M, Tolker-Nielsen T, Nielsen TE, Givskov M, Taboureau O.
      Publication : 2013
       Link to online version (8(1):15763)
      ChemMedChem
      1
      ChemProt-2.0: visual navigation in a disease chemical biology database.

      Authors : Kim Kjærulff S, Wich L, Kringelum J, Jacobsen UP, Kouskoumvekaki I, Audouze K, Lund O, Brunak S, Oprea TI, Taboureau O.
      Publication : 2013
       Link to online version (41(D1): D464-D469)
      Nucleic Acids Research
    • 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
    • Oral Presentations of 2015

      14
      Computer-aided drug design tools in drug discovery.

      Authors : Taboureau O. invited speaker

      November 09, 2015
      Symposium Protéines membranaires - cibles thérapeutiques
      Paris / France
      13
      From Chemical biology databases to systems biology: What are the challenges?

      Authors : Taboureau O. invited speaker

      November 02-03, 2015
      VII Spanish Drug Discovery Network Meeting
      Barcelona / Spain
      12
      Structure-based virtual screening to target protein-protein interactions by low molecular weight modulators.

      Authors : M.Miteva

      September 28, 2015
      (invited)
      Institut de Pharmacologie et de Biologie Structurale Toulouse / France
      11
      In silico screening to discover inhibitors of protein-protein interactions targeting angiogenesis

      Authors : Maria Miteva invited speaker and Chair

      August 25-27, 2015
      European Pharma Congress
      Valencia / Spain
      10
      3D characteristics of efficient protein-protein interactions inhibitors: A big data analysis

      Authors : Melaine A Kuenemann, Laura M. L. Bourbon, Céline M. Labbé, Bruno O. Villoutreix, Olivier Sperandio

      August 16-20, 2015
      250th American Chemical Society National Meeting Exposition Boston
      Boston / United States
      9
      Introduction to structure-based virtual screening: challenges and opportunities for drug discovery

      Authors : Maria Miteva Invited Speaker

      From June 29 to June 03, 2015
      3rd Brazilian Molecular Modeling School
      UFABC Sao Paolo / Brazil
      8
      In silico approach to predict ADME-Tox properties of small organic molecules

      Authors : Maria Miteva Invited Speaker

      From June 29 to June 03, 2015
      3rd Brazilian Molecular Modeling School
      UFABC, Sao Paolo / Brazil
      7
      Programme d'analyse des séquences VIH en fonction de l'analyse ANRS.

      Authors : Vanet A., Petitjean M. invited speaker

      June 15, 2015
      Réunion NGS mixte AC11-33, INSERM
      Paris / France
      6
      Structure-based virtual screening to target protein-protein interactions.

      Authors : Maria Miteva Invited Speaker

      June 01, 2015
      Institut de Biologie Intégrative de la Cellule
      Paris Sud Orsay / France
      5
      PockDrug-Server: a new web server for predicting pocket druggability on holo and apo proteins

      Authors : Hiba Abi Hussein , Alexandre Borrel , Colette Geneix , Michel Petitjean , Leslie Regad , Anne-Claude Camproux

      May 26-28, 2015
      19ème congrès du Groupe de Graphisme et Modélisation Moléculaire (GGMM) et 4ème congrès du GT-Enzyme
      Sète / France
      4
      Invited speaker: In Silico Prediction of Peptide Structure and Peptide-Protein Interactions: Where are We?

      Authors : Tufféry P

      April 25-28, 2015
      PEP-Con 2015
      Nanjing / China
      3
      Which Three-Dimensional Characteristics Make Efficient Inhibitors of Protein-Protein Interactions?

      Authors : Kuenemann M Best oral presentation award

      February 04-06, 2015
      22nd Young Research Fellows Meeting S.C.T
      Romainville / France
      2
      invited speaker: Design rationnel de petites molécules chimiques non peptidiques modulatrices d'interactions protéine-protéine.

      Authors : Bruno Villoutreix

      February 02, 2015
      Colloque Therapeutic innovation - chaire Liliane Bettencourt du Prof B. Meunier
      Paris / France
      1
      Recherche de nouveaux agents thérapeutiques par criblage virtuel

      Authors : Invited speaker - Miteva M.A.

      January 29, 2015
      Rencontres Bioclub Sup Biotech
      Villejuif / France
    • Oral Presentations of 2014

      18
      In silico approach to predict ADME-Tox properties of small organic molecules: challenges and opportunities for drug discovery

      Authors : Invited speaker Miteva M.A

      December 08-10, 2014
      International Conference on Medicinal Chemistry and Computer Aided Drug
      San Francisco / United States
      17
      Systems chemical biology: an example with olfactive compound

      Authors : Karine Audouze

      December 02, 2014
      Journée scientifique UFR Sciences du Vivant , Université Paris Diderot
      Paris / France
      16
      PockDrug: a new pocket druggability prediction able to overcome pocket uncertainties

      Authors : Borrel A. , Regad L. , Xhaard H., Petitjean M. , Camproux A.C.

      November 24-27, 2014
      ISB winter school 2014
      Levi / Finland
      15
      Structure-based virtual screening: challenges and opportunities for drug discovery.

      Authors : Invited speaker Miteva M.A

      October 14, 2014
      Bulgarian Academy of Sciences, Institute of Biophysics (plenary lecture)
      Sofia / Bulgaria
      14
      invited speaker: Design rationnel de modulateurs non-peptidiques d'interactions proteine-proteine en associant les approches silico et vitro

      Authors : Bruno Villoutreix

      September 22-23, 2014
      Colloque Therapeutic innovation - ITMO Circulation Métabolisme Nutrition et Technologie pour la Santé.
      Nantes / France
      13
      Which Three-Dimensional Characteristics Make Efficient Inhibitors of Protein-Protein Interactions ?

      Authors : Kuenemann M Best oral presentation award

      September 06, 2014
      ESCS 2014
      Strasbourg / France
      12
      Druggability prediction performances related to different pocket estimations

      Authors : Borrel A. , Regad L. , Xhaard H., Petitjean M. , Camproux A.C.

      June 23-27, 2014
      Summer school in chemoinformatic
      Strasbourg / France
      11
      invited speaker: Small molecule protein-protein interaction modulators: challenges and opportunities for drug discovery.

      Authors : Bruno Villoutreix

      June 23-27, 2014
      4th International Summer School on Chemoinformatics
      Strasbourg / France
      10
      A journey into the chemical space of Protein-Protein interaction inhibitors

      Authors : Sperandio O

      June 11-12, 2014
      Applying Chemical Tools to Study Biology
      Anvers / Belgium
      9
      An exploration of the 3D chemical space has highlighted a shape profile for the compounds intented to orthosterically inhibit protein-protein interactions

      Authors : Kuenemann M

      June 01-05, 2014
      10th International Conference on Chemical Structures
      Noordwijkerhout / Netherlands
      8
      iPPIDB A User Friendly Web Application to Query a Database of Protein Protein Interactions Inhibitors

      Authors : Labbé C.

      May 20-21, 2014
      Chemaxon UGM (User Group Meeting)
      Budapest / Hungary
      7
      An Exploration of the 3D Chemical Space has Highlighted a Shape Profile for the Compounds Intended to Orthosterically Inhibit Protein-Protein Interactions

      Authors : Sperandio O

      May 08-09, 2014
      GTC Drug Design And Medicinal Chemistry
      Berlin / Germany
      6
      invited speaker: Design of small non-peptidic molecules targeting protein-protein interactions.

      Authors : Bruno Villoutreix

      April 28-29, 2014
      GP2A Conference
      Nantes / France
      5
      Invited speaker : Recherche de sondes chimiques anti- et pro-coagulantes en associant le criblage in silico et in vitro.

      Authors : Bruno Villoutreix

      April 24-25, 2014
      Printemps de la Cardiologie
      Strasbourg - Palais des Congrès / France
      4
      Criblage in silico de molécules à visée thérapeutique: approche et ’Success stories’

      Authors : Miteva M.A.

      March 18, 2014
      SSATT idfinnov - Rencontres Chimie-Biologie
      Paris / France
      3
      Exploring a sub-optimal Hidden Markov Model sampling approach for de novo peptide structure modeling.

      Authors : P. Thevenet and P. Tuffery

      March 03-06, 2014
      Biostec 2014
      Angers / France
      2
      In Silico Structure-based Approach for ADMET Prediction: Mechanistic Insights from Probing Small Molecule Binding to Metabolizing Enzymes

      Authors : Miteva M.A..

      February 18-19, 2014
      SELECTBIO congres "ADME & Predictive Toxicology"
      Barcelona / Spain
      1
      Fast and accurate peptide de novo structure modelling: from conformations in solution to conformations in complexes?

      Authors : P. Thevenet and P. Tuffery

      February 10-11, 2014
      BPGM: Belgian Peptide Group Meeting
      Ghent / Belgium
    • Oral Presentations of 2013

      20
      Comparative analysis of ATP-binding sites of type II topoisomerase: Preliminary studies for the development of M. tuberculosis DNA gyrase inhibitors

      Authors : Leslie REGAD & Claudine Mayer

      December 03, 2013
      Journée Scientifique de l’UFR Sciences du Vivant Université Paris Diderot
      Paris / France
      19
      Toward a generation of drug-like inhibitors of protein-protein interactions

      Authors : Sperandio O.

      November 20, 2013
      Institut de Recherche Servier
      Croissy sur Seine / France
      18
      Toward a generation of drug-like inhibitors of protein-protein interactions

      Authors : Kuenemann M., Labbé C.M., Lagorce D., Miteva M.A., Villoutreix B.O., Sperandio O.

      November 10-11, 2013
      6èmes journées de la Société Française de Chemoinformatique (SFCi)
      Inria Nancy Grand Est - LORIA / France
      17
      In-silico prediction of P450 cytochromes substrates through virtualscreening and geometric modeling of active site access channels. - Best talk award.

      Authors : Benkaidali L., André F., Maurel F., Petitjean M.

      November 10-11, 2013
      6èmes journées de la Société Française de Chemoinformatique (SFCi)
      Inria Nancy Grand Est - LORIA / France
      16
      The Chiral Index: Applications to Multivariate Distributions and to 3Dmolecular graphs.

      Authors : Petitjean M.

      September 25-27, 2013
      SOR 2013
      Dolenjske Toplice / Slovenia
      15
      Chair-woman : Biologie Structurale

      Authors : Camproux A-C.

      July 01-04, 2013
      JOBIM 2013 (Journées Ouvertes Biologie Informatique Mathématiques)
      Toulouse / France
      14
      Chairman, Upcoming Anticoagulants

      Authors : Villoutreix B.O.

      July 01, 2013
      The International Society on Thrombosis and Haemostasis (ISTH) World congress
      Amsterdam / Netherlands
      13
      Invited spearker: Rational design of future low molecular weight anticoagulant medications: can we get assistance from novel computational drug discovery methods?

      Authors : Villoutreix B.O.

      July 01, 2013
      The International Society on Thrombosis and Haemostasis (ISTH) World congress
      Amsterdam / Netherlands
      12
      Targeting of the tenase complex by rational design of factor VIII-membrane interaction inhibitors

      Authors : Gerry A.F. Nicolaes, Oliver Sperandio, Jan Voorberg, Mahesh Kulharia, Aleksandra Wroblewska, Simone Wielders, Roy Schrijver and Bruno O. Villoutreix.

      June 03-06, 2013
      Drug Discovery & Therapy World Congree
      Boston / United States
      11
      Invited spearker : Introduction to virtual screening and in silico drug design.

      Authors : Miteva M.A.

      May 25-27, 2013
      CSB 2013 « 20 Years Structural Biochemistry at Karolinska Institutet NOVUM, the past and the future »
      Stockholm / Sweden
      10
      PEP-FOLD, une approche de prédiction de novo de peptides linéaires et cyclisés par des ponts disulfures.

      Authors : Thévenet P., Shen Y., Maupetit J., Guyon F., Derreumaux P., Tufféry P.

      May 21-23, 2013
      Groupe de Graphisme et de Modélisation Moléculaire (GGMM 2013)
      Saint-Pierre d’Oléron / France
      9
      Characterization of pocket-ligand interactions in the perspective of prediction of drug side effect

      Authors : Regad L., Taboureau O., Camproux A-C.

      May 21-23, 2013
      Groupe de Graphisme et de Modélisation Moléculaire (GGMM 2013)
      Saint-Pierre d’Oléron / France
      8
      Two PEP-FOLD upgrades: disulfide bridges and inter-domain protein linkers.

      Authors : P. Thevenet, Y. Shen, J. Maupetit, F. Guyon, P. Derreumaux and P. Tuffery

      May 21-23, 2013
      Groupe de Graphisme et Modélisation moléculaire
      Saint-Pierre d Oléron / France
      7
      Invited spearker : Predicting ligand interactions with metabolizing enzymes: an in silico structure-based approach.

      Authors : Miteva M.A.

      April 20-24, 2013
      Annual meeting of the American Society for Pharmacology and Experimental Therapeutics (ASPET)
      Boston / United States
      6
      What compounds for what PPI target?

      Authors : Sperandio O.

      April 17-18, 2013
      Sixth Annual meeting Protein-Protein Interactions - Targeting PPI for therapeutic interventions
      San Diego CA / United States
      5
      Invited spearker : Structure-based approach for ADMET prediction

      Authors : Miteva M.A.

      April 16, 2013
      Clemson University
      Clemson / United States
      4
      Pharmacological profiling of drugs by linking chemoinformatics and bioinformatics data

      Authors : Taboureau O.

      April 07-11, 2013
      ACS national meeting
      New Orleans / United States
      3
      Chairman, Protein-protein interactions: new perspectives

      Authors : Villoutreix B.O.

      April 01, 2013
      1st SCT international Workshop on Biologically Relevant Molecular Diversity
      Maison de la Chimie - Paris / France
      2
      In silico mechanistic approach to probe drug-like molecules binding to sulfotransferases.

      Authors : Martiny V.Y., Moroy G., Villoutreix B.O., Miteva M.A.

      February 07-08, 2013
      XXème journée des jeunes chercheurs S.C.T
      Romainville / France
      1
      What compounds for what PPI target?

      Authors : Sperandio O.

      January 01, 2013
      University of Dusselforf
      Dusselforf / Germany
    • 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
    • Posters of 2015

      12
      Validation and application of PockDrug-server, a web server for predicting pocket druggability

      Authors : Hiba ABI HUSSEIN, Alexandre BORREL, Colette GENEIX, Michel PETITJEAN, Leslie REGAD, Delphine FLATTERS, Anne-Claude CAMPROUX

      October 08-09, 2015
      7ème journées de la Société Française de Chemoinformatique (SFCi)
      Nice / France
      11
      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

      August 24-27, 2015
      The 9th International Conference of the Balkan Physical Union
      Istanbul / Turkey
      10
      On the Interest of Semi Supervised Approaches with Spatial Dependence in Structural Alphabet Encoding

      Authors : Ikram Allam, Delphine Flatters, Leslie Regad, Anne-Claude Camproux, and Grégory Nuel

      July 10-14, 2015
      ISMB-ECCB 2015 (23rd Annual International Conference on Intelligent Systems for Molecular Biology)
      Dublin / Ireland
      9
      A Tool initiating a drug-design pipeline: PockDrug-server, a web server to predict pocket druggability

      Authors : Hiba ABI HUSSEIN, Alexandre BORREL, Colette GENEIX, Michel PETITJEAN, Leslie REGAD, Anne-Claude CAMPROUX

      July 10-14, 2015
      ISMB-ECCB 2015 (23rd Annual International Conference on Intelligent Systems for Molecular Biology)
      Dublin / Ireland
      8
      Identification of new regulators involved in nodule senescence in Medicago Truncatula

      Authors : Théophile Kazmierczak, Colette Geneix, Florian Frugier, Anne-Claude Camproux, Véronique Gruber

      July 06-09, 2015
      JOBIM 2015 (Journées Ouvertes Biologie Informatique Mathématiques)
      Clermont-Ferrand / France
      7
      PockDrug-Server : a web server for predicting pocket druggability

      Authors : Hiba ABI HUSSEIN, Alexandre BORREL, Colette GENEIX, Michel PETITJEAN, Leslie REGAD, Anne-Claude CAMPROUX

      July 06-09, 2015
      JOBIM 2015 (Journées Ouvertes Biologie Informatique Mathématiques)
      Clermont-Ferrand / France
      6
      Salt bridges in protein ligand interactions

      Authors : Borrel Alexandre , Regad Leslie, Camproux Anne-Claude, and Xhaard Henri

      July 06-09, 2015
      JOBIM 2015 (Journées Ouvertes Biologie Informatique Mathématiques)
      Clermont-Ferrand / France
      5
      On the Interest of Semi-Supervised Approaches with Spatial Dependence in Structural Alphabet Encoding

      Authors : Ikram Allam, Delphine Flatters, Leslie Regad, Anne-Claude Camproux, and Grégory Nuel

      July 06-09, 2015
      JOBIM 2015 (Journées Ouvertes Biologie Informatique Mathématiques)
      Clermont-Ferrand / France
      4
      Computational analysis of the Gibberrellin signalling in moss

      Authors : Anne Badel, Juliet Coates, Brian C. King, Henrik T. Simonson and Olivier Taboureau

      July 06-09, 2015
      JOBIM 2015 (Journées Ouvertes Biologie Informatique Mathématiques)
      Clermont-Ferrand / France
      3
      SA conf : un outil d'analyse et de comparaison de la variabilité de séquence et de structure d'un ensemble de conformères d'une protéine

      Authors : Leslie Regad, Jean-Baptiste Chéron, Caroline Senac, Delphine Flatters, Anne-Claude Camproux

      July 06-09, 2015
      JOBIM 2015 (Journées Ouvertes Biologie Informatique Mathématiques)
      Clermont-Ferrand / France
      2
      SA-conf : un outil d'analyse et de comparaison de la variabilité de séquence et de structure d'un ensemble de conformères d'une protéine

      Authors : Leslie Regad, Jean-Baptiste Chéron, Caroline Senac, Delphine Flatters, Anne-Claude Camproux

      May 26-28, 2015
      19ème congrès du Groupe de Graphisme et Modélisation Moléculaire (GGMM) et 4ème congrès du GT-Enzyme
      Sète / France
      1
      Phosphate and ribose structural isosteric replacement in the Protein Data Bank

      Authors : Zhang Y., Borrel A., Regad L., Camproux A.C., Boije Af Gennäs G., Yli- Kauhaluoma J. and Xhaard H.

      February 04-06, 2015
      XXII ème journée des jeunes chercheurs SCT
      Romainville / France
    • Posters of 2014

      9
      Phosphate and ribose structural isosteric replacement in the Protein Data Bank

      Authors : Yuezhou Zhang, Alexandre Borrel, Leslie Regad, Anne-Claude Camproux, Gustav Boije Af Gennäs, Jari Yli-Kauhaluoma and Henri Xhaard

      September 07-10, 2014
      ECCB 14, the 13th European Conference on Computational Biology
      Strasbourg / France
      8
      Druggability prediction performances related to different pocket estimations

      Authors : Alexandre Borrel, Leslie Regad, Henri Xhaard, Michel Petitjean and Anne-Claude Camproux

      September 07-10, 2014
      ECCB 14, the 13th European Conference on Computational Biology
      Strasbourg / France
      7
      Effects of the pocket estimation algorithms in one pocket-ligand complex classification

      Authors : Géraldine Caumes, Hiba Abi Hussein, Jean-Baptiste Chéron, Anne-Claude Camproux and Leslie Regad

      September 07-10, 2014
      ECCB 14, the 13th European Conference on Computational Biology
      Strasbourg / France
      6
      PatchSearch: a new method for surface patch comparison in proteins.

      Authors : RASOLOHERY I., DAOUD I., TUFFÉRY P., MOROY G., GUYON F.

      September 07-11, 2014
      The 13th European Conference on Computational Biology - ECCB2014
      Strasbourg / France
      5
      Druggability prediction performances related to different pocket estimations (Strasbourg Summer School )

      Authors : Alexandre Borrel, Leslie Regad, Henri Xhaard, Michel Petitjean and Anne-Claude Camproux

      From June 23 to June 27, 2014
      Chemoinformatics Strasbourg Summer School
      Strasbourg / France
      4
      Exploration of the 3D chemical space of inhibitors of protein-protein interactions

      Authors : Kuenemann M

      June 23-27, 2014
      Chemoinformatics Strasbourg Summer School
      Strasbourg / France
      3
      Exploration of the 3D chemical space of inhibitors of protein-protein interactions.

      Authors : Kuenemann M

      April 29-30, 2014
      Journées Scientifiques Ecole Doctorale MTCI
      Paris / France
      2
      Salt bridges in protein-ligand interactions

      Authors : Borrel A., Regad L., Camproux A-C., Xhaard H.

      April 18-22, 2014
      Spring School in Computational Chemistry
      Espoo / Finland
      1
      PatchSearch: a new method for patch recognition in peptide-protein interactions.

      Authors : RASOLOHERY I., TUFFÉRY P., MOROY G., GUYON F.

      February 10-11, 2014
      The 2014 Belgian Peptide Group Meeting.
      Ghent / Belgium
    • Posters of 2013

      21
      Salt bridges in protein-ligand interactions

      Authors : Borrel A., Regad L., Camproux A-C., Xhaard H.

      December 09-12, 2013
      Winter School - National Doctoral Programme in Informational and Structural Biology (ISB)
      Saariselkä / Finland
      20
      An upgrade of PEP-FOLD for the prediction of disulfide bridge cyclised and linear peptides.

      Authors : P. Thevenet, Y. Shen, J. Maupetit, F. Guyon, P. Derreumaux and P. Tuffery

      December 01-05, 2013
      Second Zing Protein and RNA Structure Prediction Conference.
      Playa del Carmen / Mexico
      19
      Prédiction d’interactions de molécules « drug-like » avec des enzymes du métabolisme: une approche mécanistique in silico

      Authors : Martiny V.Y., Chevillard F., Moroy G., Vayer Ph., Villoutreix B.O., Miteva M.A.

      October 10-11, 2013
      6ièmes journée de la SFCI (10-11 Octobre 2013)
      Nancy / France
      18
      The FAF-Drugs2 server: a multi-step engine to prepare electronic chemical compound collections and to evaluate hit compounds

      Authors : Lagorce D., Sperandio O., Miteva M.A., Villoutreix B.O.

      October 10-11, 2013
      6ièmes journée de la SFCI (10-11 Octobre 2013)
      Nancy / France
      17
      Comparison of the inhibitor-binding sites of type II topoisomerase

      Authors : Jean-Baptiste Chéron, Alexandre Borrel, Michel Petitjean, Claudine Mayer, Anne-Claude Camproux, Leslie Regad

      October 10-11, 2013
      6ièmes journée de la SFCI (10-11 Octobre 2013)
      Nancy / France
      16
      Understanding the 3D characteristics of the PPI chemical space.

      Authors : Kuenemann M.A., Bourbon L.M.L., Labbé C.M., Sperandio O.

      October 10-11, 2013
      6ièmes journée de la SFCI (10-11 Octobre 2013)
      Nancy / France
      15
      iPPI-DB : a manually curated and interactive database of small non-peptide inhibitors of protein-protein interactions.

      Authors : Céline M. Labbé, Guillaume Laconde, Mélaine A. Kuenemann, Bruno O. Villoutreix, Olivier Sperandio

      October 10-11, 2013
      6ièmes journée de la SFCI (10-11 Octobre 2013)
      Nancy / France
      14
      Understanding the 3D characteristics of the PPI chemical space.

      Authors : Kuenemann M.A., Bourbon L.M.L., Labbé C.M., Sperandio O.

      July 03-05, 2013
      RICT 2013
      Nice / France
      13
      Bases structurales de l’activité oxydase de la flavoprotéine AnaB impliquée dans la biosynthèsede la cyanotoxine anatoxine-a.

      Authors : Karine Moncoq, Leslie Regad, Stéphane Mann, Annick Méjean, Olivier Ploux

      July 02-05, 2013
      AFC 2013
      Bordeaux / France
      12
      Druggability pocket prediction from apo and holo proteins.

      Authors : Borrel A., Regad L., Xhaard H., Petitjean M., Camproux A.C.

      July 01-04, 2013
      JOBIM 2013 (Journées Ouvertes Biologie Informatique Mathématiques)
      Toulouse / France
      11
      Modeling the pocket-ligand pairs space in a perspective of a better characterisationof the protein-ligand interactions.

      Authors : Regad L., Flatters D., Geneix C., Camproux A.C.

      July 01-04, 2013
      JOBIM 2013 (Journées Ouvertes Biologie Informatique Mathématiques)
      Toulouse / France
      10
      Computational analysis of protein-protein interactions involving an alpha helix and their inhibition by small molecular weight mimetics.

      Authors : Isvoran A., Craciun D., Martiny V.Y., Ciorsac A., Sperandio O., Miteva M. A.

      June 13-16, 2013
      12th National Conference on Biophysics«CNB 2013» - Biophysics for Health
      Iaşi / Romania
      9
      HExpoChem: a systems biology resource to explore human exposure to chemicals

      Authors : Taboureau O., Jacobsen UP., Kalhauge C., Edsgärd D., Rigina O., Ramneek G., Audouze K.

      May 28-31, 2013
      COW workshop 2013
      Copenhagen / Netherlands
      8
      PEP-FOLD, a de novo approach for the prediction of the structure of linear and disulfide bridge cyclised peptide.

      Authors : Thévenet P., Shen Y., Maupetit J., Guyon F., Derreumaux P., Tufféry P.

      May 26-31, 2013
      XVIIIème congrès du Groupe Français des Peptides et des Protéines
      Sète / France
      7
      PEP-FOLD, a de novo approach for the prediction of the structure of linear and disulfide bridge cyclised peptides.

      Authors : P. Thevenet, Y. Shen, J. Maupetit, F. Guyon, P. Derreumaux and P. Tuffery

      May 26-31, 2013
      GFPP: Groupe Français des Peptides et Protéines
      Sète / France
      6
      Identification des modes d’interaction entre ADAMTS1 et des peptides dérivant de LAP-TGFb.

      Authors : Laurent M.A., Theret N., Tufféry P., Moroy G.

      May 21-23, 2013
      Groupe de Graphisme et de Modélisation Moléculaire (GGMM 2013)
      Saint-Pierre d’Oléron / France
      5
      Structural analysis of B cell epitopes and protein binding pockets

      Authors : Kringelum, Taboureau O. and Lund O.

      April 07-10, 2013
      RECOMB 2013
      Beijing / China
      4
      Syndrome: Rescuing the Disease-Causing Effect of G56S mutant by Small Molecule Binding.

      Authors : Zhang Z., Martiny V.Y., Lagorce D., Alexov E., Miteva M.A.

      March 18-22, 2013
      March Meeting of The American Physical Society
      Baltimore / United States
      3
      Navigating the chemical space of protein-protein interactions inhibitors. Which chemical compounds for which PPI targets ?

      Authors : Kuenemann M.A., Labbé C.M., Laconde G., Sperandio O.

      February 07-08, 2013
      Best poster award - XXème journée des jeunes chercheurs S.C.T
      Romainville / France
      2
      Statistical models predicting the «druggability» of protein pockets

      Authors : Borrel A., Regad L., Xhaard H., Petitjean M., Camproux A.C.

      February 07-08, 2013
      XXème journée des jeunes chercheurs S.C.T
      Romainville / France
      1
      Exploration of the chemical space of inhibitors of protein-protein interactions

      Authors : Kuenemann M

      February 07-08, 2013
      XXème Young Research Fellows Meeting S.C.T
      Romainville / France
    • Book Chapters of 2015

      5
      In silico approaches assisting the rational design of low molecular weight protein-protein interaction modulators.

      Authors : Bruno Villoutreix, Melaine A. Kuenemann, David Lagorce, Olivier Sperandio, Maria A. Miteva.
      Release date : 2015 In Silico Drug Discovery and Design. Theory, Methods, Challenges, and Applications - August 26, 2015 - ISBN 9781482217834 (CRC Press)
      4
      Strategies in the Search for New Lead Compounds or Original Working Hypotheses.

      Authors : Camille Wermuth, Bruno Villoutreix, Serge Grisoni, Anne Olivier et Jean-Philippe Rocher.
      Release date : 2015 The Practice of Medicinal Chemistry - in press (Academic Press)
      3
      Application Strategies for the Primary Structure-Activity Relationship Exploration.

      Authors : Camille Wermuth, Serge Grisoni, Bruno Villoutreix et Jean-Philippe Rocher.
      Release date : 2015 The Practice of Medicinal Chemistry - in press (Academic Press)
      2
      System Biology : a new paradigm for drug discovery

      Authors : H. Abi Hussein, A. Borrel, L. Regad, D. Flatters, A. Badel, C. Geneix, M. Petitjean, A.-C. Camproux and O. Taboureau
      Release date : 2015 The Practice of Medicinal Chemistry, Fourth Edition - 17 Jul 2015 - ISBN : 9780124172050 (C.-G. Wermuth, D. Aldous, P. Raboisson and D. Rognan (Academic Press))
      1
      Exposure to perfluorononanoic acid combined with a low-dose mixture of 14 human-relevant compounds disturbs energy/lipid homeostasis in rats

      Authors : Kasper Skov , Kristine Kongsbak , Niels Hadrup, Henrik Lauritz Frandsen, Terje Svingen, Jørn Smedsgaard, Karine Audouze , Aron Charles Eklund, Anne Marie Vinggaard
      Release date : 2015 Metabolomics - Volume 11, Issue 5, pp 1451-1464 (Springer)
    • Book Chapters of 2013

      3
      The Chiral Index: Applications to Multivariate Distributions and to 3D molecular graphs.

      Authors : Petitjean M.
      Release date : 2013 Proceedings of 12th International Symposium on Operational Research in Slovenia, SOR'13, Dolenjske Toplice, Slovenia - pp. 11-16 (L. Zadnik Stirn, J. Zerovnik, J. Povh, S. Drobne, A. Lisec, Eds. Slovenian Society INFORMATIKA (SDI), Section for Operations Research (SOR)editions)
      2
      Chemoinformatic and chemogenomic approach to ADMET.

      Authors : Martiny V., Pajeva I., Wiese M., Davis A., Miteva M.A.
      Release date : 2013 «Predictive ADMET: Integrated approaches in Drug Discovery and Development» - in press (John Wiley and Sons, Inc., Eds. J. Wang and L. Urban)
      1
      Spheres Unions and Intersections and some of their Applications in Molecular Modeling.

      Authors : Petitjean M.
      Release date : 2013 Distance Geometry Problems and Applications to Molecular Conformation and Sensor Networks - chap. 4, pp. 61-83 (A. Mucherino, C. Lavor, L. Liberti, and N. Maculan, editors)
  • 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