Logo Inserm

Connexion

Connexion

Computational approaches applied to pharmacological profiling

Team 2 led by Prs A-C.Camproux & O. Taboureau (Université Paris Diderot)

 

Team's publications / Organization Chart

Acquiring knowledge of the complete pharmacology profile has inspired new strategies to predict and to characterize drug-target interactions in order to improve the success rates of current drug discovery paradigms, i.e. increase the efficacy and reduce toxicity and adverse effects. With the production of massive amount of omics data (proteomics, transcriptomics, genomics, …) and the increase accessibility for academic to large biological and clinical data, the development of computational approaches to evaluate the drug safety and drug pharmacology is now possible.
Our team focuses on the analysis of the interactions between small molecules and proteins as well as the assessment of their effect on systems biology, i.e. Systems Chemical Biology. Our main objective is to gain a better understanding of the mechanism of action of small molecules across multiple scales of complexity in human health, with the development of computational approaches applied to pharmacological profiling.

Three complementaries tasks are driven in our team :
i) Chemical space (chemoinformatics, drug-design)
ii) Target space and pockets (structural bioinformatics)
iii) Biological space (data integration, systems pharmacology, pharmacogenomics)

Some recent studies outlined the need to combine protein target information (3D) with their binding sites (protein pockets or channels) together with chemical information (small molecules), in order to characterize and to predict the target-ligands interactions and the profiles of the partners of these interactions. Furthermore, the information obtained from i) and ii) are then combined with the biological and clinical data collected in iii)


Figure 1 : Our project is divided in three complementary themes.

(i) Chemical space (chemoinformatics, drug-design)

Ligands space profiling: optimal encoding of bioactive compounds molecular structures into relevant descriptors in order to analyse molecular diversity. Several softwares compute thousands molecular descriptors or fingerprints, but their physical meaning is often unclear. Some crucial ones are lacking: it is a bottleneck to get robust QSAR results and get reliable pockets-ligands interactions models.
We regularly develop new descriptors for the community, see http://petitjeanmichel.free.fr/itoweb.petitjean.freeware.html and references cited. A recent study concluded that spherical ligand shapes were physically unrealistic and that cylindrical shapes were better: either minimal height cylinders (relevant for most molecules), or minimal radius cylinders (Petitjean M., Appl. Alg. Eng. Comm. Comp., 2012), relevant for rather elongated molecules. This approach leads to select possible trajectories of potential active substrates in protein channels (Benkaidali et al., Bioinformatics 2014), which are useful in a virtual screening context.

 

(ii) Target space and pockets (Structural bioinformatics)

It was pointed out that the key properties of a good drug target had not been discussed sufficiently or well-defined and that «druggability» (i.e. it can be bound and modulated by a drug-like) have to be taken into account early in the drug discovery process. Indeed despite advances in both experimental and computational fields, around 60% of drug discovery projects fail because the target is not druggable.
Our main focus is to optimally characterize 3D targets and their pockets and to identify therapeutically-relevant drug targets that meet the criteria of being druggable. To simplify 3D structure analysis, we have developed a Structural Alphabet (SA-tools, Camproux et al, J. Mol. Biol. 1999, 2004) encoding any 3D structure into a 1D sequence of structural letters, relevant to analyze and to compare complete 3D structures or local fragments such as binding sites (Regad et al, BMC Bioinformatics, 2011, NAR, 2011).
This can be used to analyse functional site as it is expected their comparison can detect off-targets. In the aims to enhance understanding of the pocket, we develop tools to (i) estimate pockets (Benkaidali et al., Bioinformatics 2014), (ii) characterize pockets by original descriptors (Pérot et al, DDT 2011), (iii) cluster and compare pockets. Resulting descriptors are selected and statistically combined to predict «druggability». Our results to distinguish druggable pockets are very efficient using a set of «free» descriptors and different pocket estimation.

 

Pocket-ligand joint space analysis and statistical profiling (proteochemometrics, chemogenomics)

If a pocket is druggable, we can try to predict which geometrical and physico-chemical windows are required by the ligands (ligand profiles) to correspond to the properties of the pockets. The descriptors extracted from the target space can be used to propose target similarity and matched with ligand similarity extracted from the ligand space in order to predict potential interactions. By the statistical modeling of pocket-ligand pairs and the use of correlated pairs descriptors, a correlation between the nature of the pocket and its propensity to bind some ligand profiles and conversely, a correlation between the nature of the ligands and its propensity to bind some pocket profile has been established using machine learning methods (Pérot et al. Plos One 2013). This pocket-ligand profiling modeling aims to profile prediction from one partner of the interaction could open the ways to the prediction of interactions with off-target, toxic effects, side effects or facilitating the design of a small molecule for a given pocket.

 

(iii) Biological space (data integration, systems pharmacology, pharmacogenomics)

Data integration : Nowadays it is possible to get access to massive amount of data from proteomic, transcriptomic, toxicogenomic and genomic repositories. With the integration of such data, we can study the effect of a small molecule (drugs, foods, environmental chemicals) in a more holistic way, across multiple scales of complexity, from molecular, cellular to tissue and systems and assess the benefit and the risk of small molecules in human health. For example, we are involved in the development of databases such as ChemProt [Kjaerulff et al. NAR 2013] et HExpoChem [Taboureau et al. Bioinformatics 2013], which through the bioactivity profile of small molecules allow to explore and to predict the human disease phenotypes, the clinical effects and the human exposure associated to chemicals (and mixture of chemicals). One key issue in these approaches is to identify not only targets, but also pathways, biological networks (through protein-protein interactions) and the genes deregulations intensity in different cells or tissues contributing to the drug-phenotype associations. Therefore, in addition to the data integration and curation, we develop biostatistical approaches that are suitable to exploit the potential complementarities of such large and sparse data (Audouze K. et al , PLoS Comput. Biol. 2010).

 

 

Pharmacogenomics : One of the challenges in drug discovery is the development of a safe drug with a limited of side effects and adverse drug reactions. Unfortunately, a large variability in response to a drug is quite often seen in patients. Some patients will show a positive response whereas no effect (or even worse a strong side effect) will be seen for others patients. One of the explication is related to the polymorphism of drug targets as well as their complex interconnected biological networks.Therefore, with the acquisition of preclinical and clinical data combining with human genomics variations, we aim to study genetic variations (SNP, CNV) susceptible to be involved to the patient’s response to drug treatment. For example, we are actually working in this direction in collaboration with Danish universities and hospitals for patients with Attention Deficit Hyperactivity Disorder (ADHD).

 

Overall, our objective is to combine all theses data collected through several repositories and predicted by our computational approaches in order to provide insights into the drug pharmacology, drug safety and differentiation of patient drug response toward a personalized medecine.

 

Databases, freewares and webserver

- A disease chemical biology database : ChemProt-2 (Sonny Kim Kjærulff, et al.,Nucleic Acids Res. 2013)
- Identification of functional and structural motif : SA-Mot : (Regad L., et al., Nucleic Acids Research 2011)
- Estimation of canals and proteins cavities : CCCPP : (Benkaidali et al., Bioinformatics 2014)
- Ligand and protein Pocket descriptors : http://petitjeanmichel.free.fr/itoweb.petitjean.freeware.html


Teaching responsabilities at the University Paris-Diderot

Anne Badel - Responsible of la Licence de Biologie Informatique
Anne-Claude Camproux - Responsible of Master In Silico Drug Design (ISDD) - Responsible of module Statistique en expérimentation biologique (STAB) du DIU CESAM
Delphine Flatters - Co-responsible of Master 1 de Biologie Informatique
Leslie Regad - Co-responsible of Master 2 In Silico Drug Design (ISDD)
Olivier Taboureau - Co-responsible of Master 1 In Silico Drug Design (ISDD)

Selected recent publications

[1] Triki D , Cano Contreras ME , Flatters D , Visseaux B, Descamps D, Camproux AC , Regad L .
Analysis of the HIV-2 protease's adaptation to various ligands: characterization of backbone asymmetry using a structural alphabet.
scientific reports / 2018 /  8(1):710
[2] Taboureau O, Audouze K.
Human environmental disease network: a computational model to assess toxicology of contaminants
ALTEX / 2017 / 34(2):289-300
[3] Hiba Abi Hussein , Colette Geneix , Michel Petitjean , Alexandre Borrel , Delphine Flatters , Anne-Claude Camproux
Global vision of druggability issues, applications and perspectives
Drug Discovery Today / 2017 /  22(2):404-415
[4] Kugathas S, Audouze K , Ermler S, Orton F, Rosivatz E, Scholze M, Kortenkamp A.
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.
Environ Health Perspect. / 2016 / 124(4):452-9.
[5] Ainoleena Turku, Alexandre Borrel, Teppo O. Leino, Lasse Karhu, Jyrki P. Kukkonen, and Henri Xhaard
Pharmacophore Model To Discover OX1 and OX2 Orexin Receptor Ligands
J. Med. Chem. / September 22, 2016 / 59(18):8263-75
[6] Orozco AA, Audouze K , Brunak S, Taboureau O.
In silico systems pharmacology to assess drugs therapeutic and toxic effects.
Current Pharmaceutical Design / September 06, 2016 / 22(46):6895-6902.
[7] Margineanu A, Chan JJ, Kelly DJ, Warren SC,Flatters D, Kumar S, Katan M, Dunsby CW, French PM
Screening for protein-protein interactions using Förster resonance energy transfer (FRET) and fluorescence lifetime imaging microscopy (FLIM
scientific reports / June 24, 2016 / 6:28186
[8] Petitjean M., Camproux A.-C.
In Silico Medicinal Chemistry: Computational Methods to Support Drug Design
ChemMedChem / 2016 / 11[13] 1480-1481 Edited by Nathan Brown
[9] Sun H, Yue PY, Wang SR, Huo L, Zhao Y, Xie S, Kringelum JV, Lund O, Taboureau O , Zhou J, Wong RN, Fang WS.
Synthesis and Biological Evaluations of Cytotoxic and Antiangiogenic Triterpenoids-Jacaranone Conjugates.
Medicinal chemistry / 2016 / 12(8):775-785.
[10] Nzabonimpa GS, Rasmussen HB, Brunak S, Taboureau O
Investigating the impact of missense mutations in hCES1 by in silico structure-based approaches.
Drug Metabol Personal Ther. / February 25, 2016 / in press
[11] Kringelum J, Kjaerulff SK, Brunak S, Lund O, Oprea TI, Taboureau O.
ChemProt-3.0: a global chemical biology diseases mapping.
database / February 13, 2016 /  2016 Feb 13
[12] H. Abi Hussein , A. Borrel , L. Regad , D. Flatters , A. Badel , C. Geneix , M. Petitjean , A.-C. Camproux and O. Taboureau
System Biology : a new paradigm for drug discovery
The Practice of Medicinal Chemistry-Fourth Edition / 2015 / ISBN : 9780124172050 (Academic Press)
[13] Hiba Abi Hussein, Alexandre Borrel, Colette Geneix, Michel Petitjean, Leslie Regad, Anne-Claude Camproux
PockDrug-Server: a new web server for predicting pocket druggability on holo and apo proteins
Nucleic Acids Research / 2015 /  i43(W1):W436-42.
[14] Borrel Alexandre,Regad Leslie, Xhaard Henri, Petitjean Michel, Camproux Anne-Claude
PockDrug: a model for predicting pocket druggability that overcomes pocket estimation uncertainties
J. Chem. Inf. Model. / April 27, 2015 / 55(4):882-95
[15] Benkaidali L., André F., Maouche B., Siregar P., Benyettou M., Maurel F., Petitjean M.
Computing cavities, channels, pores and pockets in proteins from nonspherical ligands models.
Bioinformatics / 2014 /  30[6]- 792800
  • 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
     See Online (8(1):710) 
    scientific reports

    Publications of 2017

    12
    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
    11
    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
    10
    Chirality in metric spaces. In memoriam Michel Deza.

    Authors : Michel Petitjean
    Publication : 2017 / in press
    Optim. Letters
    9
    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
    8
    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
    7
    Human environmental disease network: a computational model to assess toxicology of contaminants

    Authors : Taboureau O, Audouze K.
    Publication : 2017 / 34(2):289-300
    ALTEX
    6
    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.
    5
    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
    4
    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
    3
    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
    2
    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.
    1
    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
     See Online (22(2):404-415) 
    Drug Discovery Today

    Publications of 2016

    9
    Chiral Multitori as Snub Derivatives.

    Authors : Diudea M.V., Petitjean M.
    Publication : 2016 / 2016, 61[4-5], 327--335.
    Rev. Roum. Chim.
    8
    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.
    7
    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.
    6
    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
    5
    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
    4
    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
    3
    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
    2
    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.
    1
    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

    Publications of 2015

    15
    Computational methods for reproductive and developmental toxicology.

    Authors : Olivier Taboureau , Karine Audouze , and Søren Brunak
    Publication : 2015 / 3, 23-35.
    REACH and Environmental Chemicals.
    14
    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
    13
    Chemical biology databases : from agregation, curation to représentation.

    Authors : Audouze K., Taboureau O.
    Publication : 2015 / 14:25-9
    Drug Discovery Today
    12
    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
    11
    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
     See Online (in press) 
    Environ Health Perspect.
    10
    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
    9
    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
     See Online (i43(W1):W436-42.) 
    Nucleic Acids Research
    8
    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
    7
    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.
    6
    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.
    5
    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
     See Online (6:1 ) 
    Journal of Data Mining in Genomics and Proteomics
    4
    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
    3
    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
    2
    Computational investigations of hERG channel blockers: New insights and current predictive models.

    Authors : Villoutreix BO, Taboureau O.
    Publication : March 11, 2015
     See Online (86:72-82) 
    Adv Drug Deliv Rev
    1
    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.
  • Oral Presentations of 2016

    3
    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
    2
    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
    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

    4
    Computer-aided drug design tools in drug discovery.

    Authors : Taboureau O. invited speaker
    November 09, 2015
    Symposium Protéines membranaires - cibles thérapeutiques
    Paris / France
    3
    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
    2
    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
    1
    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
  • 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

    11
    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
    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
  • Book Chapters of 2015

    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)

Computational approaches applied to pharmacological profiling

Team leader :

CAMPROUX Anne-Claude
PU P7
    (+33)1 57 27 83 77
TABOUREAU Olivier
PU P7
    (+33)1 57 27 82 79

Permanent Members :

BADEL Anne
MC P7
    (+33)1 57 27 83 78
FLATTERS Delphine
MC P7
    (+33)1 57 27 83 93
GENEIX Colette
TECH P7
    (+33)1 57 27 83 79
PETITJEAN Michel
CR CNRS
    (+33)1 57 27 84 34
REGAD Leslie
MC P7
    (+33)1 57 27 82 72

Non Permanent Members :

BOEZIO Baptiste
DOCTORANT P7
    (+33)1 57 27 83 87
CERISIER Natacha
DOCTORANT P7
    (+33)1 57 27 82 81
LAVILLE Pierre
DOCTORANT P7
    (+33)1 57 27 83 96
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