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1

Toward in silico structure-based ADMET prediction in drug discovery

Gautier Moroy, Virginie Y. Martiny, Philippe Vayer, Bruno O. Villoutreix, Maria A. Miteva

Journal:

Drug Discovery Today

Year:

2012

Language:

english

File:

PDF, 1.76 MB

english, 2012

2

SHBG region of the anticoagulant cofactor protein S: Secondary structure prediction, circular dichroism spectroscopy, and analysis of naturally occurring mutations

Bruno. O. Villoutreix, Pablo García de Frutos, Magnus Lövenklev, Sara Linse, Per Fernlund, Björn Dahlbäck

Journal:

Proteins: Structure, Function, and Bioinformatics

Year:

1997

Language:

english

File:

PDF, 473 KB

english, 1997

3

Free Resources to Assist Structure-Based Virtual Ligand Screening Experiments

Bruno O. Villoutreix, Bentham Science Publisher, Nicolas Renault, Bentham Science Publisher, David Lagorce, Bentham Science Publisher, Olivier Sperandio, Bentham Science Publisher, Matthieu Montes, Be

Journal:

Current Protein & Peptide Science

Year:

2007

Language:

english

File:

PDF, 490 KB

english, 2007

4

Virtual screening web servers: designing chemical probes and drug candidates in the cyberspace

Singh, Natesh, Chaput, Ludovic, Villoutreix, Bruno O

Journal:

Briefings in Bioinformatics

Year:

2020

Language:

english

File:

PDF, 608 KB

english, 2020

5

Fast rescoring protocols to improve the performance of structure-based virtual screening performed on protein-protein interfaces

Singh, Natesh, Chaput, Ludovic, Villoutreix, Bruno

Journal:

Journal of Chemical Information and Modeling

Year:

2020

File:

PDF, 24.33 MB

2020

6

Structural investigation of C4b-binding protein by molecular modeling: Localization of putative binding sites

Bruno O. Villoutreix, Ylva Härdig, Anders Wallqvist, David G. Covell, Pablo García de Frutos, Björn Dahlbäck

Journal:

Proteins: Structure, Function, and Bioinformatics

Year:

1998

Language:

english

File:

PDF, 866 KB

english, 1998

7

Probing the activation of protein C by the thrombin-thrombomodulin complex using structural analysis, site-directed mutagenesis, and computer modeling

Karin E. Knobe, Ann Berntsdotter, Lei Shen, John Morser, Björn Dahlbäck, Bruno O. Villoutreix

Journal:

Proteins: Structure, Function, and Bioinformatics

Year:

1999

Language:

english

File:

PDF, 647 KB

english, 1999

8

Three-dimensional model of the SHBG-like region of anticoagulant protein S: New structure–function insights

Bruno O. Villoutreix, Bjorn Dahlbäck, Delphine Borgel, Sophie Gandrille, Yves A. Muller

Journal:

Proteins: Structure, Function, and Bioinformatics

Year:

2001

Language:

english

File:

PDF, 483 KB

english, 2001

9

Development of Novel Thiazolopyrimidines as CDC25B Phosphatase Inhibitors

Stéphanie Kolb, Odile Mondésert, Mary-Lorène Goddard, Denis Jullien, Bruno O. Villoutreix, Bernard Ducommun, Christiane Garbay, Emmanuelle Braud

Journal:

Year:

2009

Language:

english

File:

PDF, 531 KB

english, 2009

10

Inside Cover: Development of Novel Thiazolopyrimidines as CDC25B Phosphatase Inhibitors (ChemMedChem 4/2009)

Stéphanie Kolb, Odile Mondésert, Mary-Lorène Goddard, Denis Jullien, Bruno O. Villoutreix, Bernard Ducommun, Christiane Garbay, Emmanuelle Braud

Journal:

Year:

2009

File:

PDF, 380 KB

2009

11

Genetic, molecular and functional analyses of complement factor I deficiency

Sara C. Nilsson, Leendert A. Trouw, Nicolas Renault, Maria A. Miteva, Ferah Genel, Marta Zelazko, Hanne Marquart, Klaus Muller, Anders G. Sjöholm, Lennart Truedsson, Bruno O. Villoutreix, Anna M. Blom

Journal:

European Journal of Immunology

Year:

2009

Language:

english

File:

PDF, 422 KB

english, 2009

12

Mutations in complement factor I as found in atypical hemolytic uremic syndrome lead to either altered secretion or altered function of factor I

Sara C. Nilsson, Nikolina Kalchishkova, Leendert A. Trouw, Veronique Fremeaux-Bacchi, Bruno O. Villoutreix, Anna M. Blom

Journal:

European Journal of Immunology

Year:

2010

Language:

english

File:

PDF, 567 KB

english, 2010

13

New non-hydroxamic ADAMTS-5 inhibitors based on the 1,2,4-triazole-3-thiol scaffold

Lucie Maingot, Florence Leroux, Valérie Landry, Julie Dumont, Hideaki Nagase, Bruno Villoutreix, Olivier Sperandio, Rebecca Deprez-Poulain, Benoit Deprez

Journal:

Bioorganic & Medicinal Chemistry Letters

Year:

2010

Language:

english

File:

PDF, 550 KB

english, 2010

14

MED-3DMC: A new tool to generate 3D conformation ensembles of small molecules with a Monte Carlo sampling of the conformational space

Olivier Sperandio, Marc Souaille, François Delfaud, Maria A. Miteva, Bruno O. Villoutreix

Journal:

European Journal of Medicinal Chemistry

Year:

2009

Language:

english

File:

PDF, 541 KB

english, 2009

15

The complement regulator C4b-binding protein analyzed by molecular modeling, bioinformatics and computer-aided experimental design

Bruno O Villoutreix, Anna M Blom, Joanna Webb, Björn Dahlbäck

Journal:

Immunopharmacology

Year:

1999

Language:

english

File:

PDF, 2.07 MB

english, 1999

16

Role of CCP2 of the C4b-binding protein β-chain in protein S binding evaluated by mutagenesis and monoclonal antibodies

Joanna H. Webb, Bruno O. Villoutreix, Björn Dahlbäck, Anna M. Blom

Journal:

Year:

2003

Language:

english

File:

PDF, 301 KB

english, 2003

17

Probing plasma clearance of the thrombin–antithrombin complex with a monoclonal antibody against the putative serpin–enzyme complex receptor-binding site

George L. Long, Margareta Kjellberg, Bruno O. Villoutreix, Johan Stenflo

Journal:

Year:

2003

Language:

english

File:

PDF, 490 KB

english, 2003

18

DG-AMMOS: A New tool to generate 3D conformation of small molecules usingDistanceGeometry andAutomatedMolecularMechanicsOptimization forin silico Screening

David Lagorce, Tania Pencheva, Bruno O Villoutreix, Maria A Miteva

Journal:

BMC Chemical Biology

Year:

2009

Language:

english

File:

PDF, 1.38 MB

english, 2009

19

A structural model for the prostate disease marker, human prostate-specific antigen

Bruno O. Villoutreix, John H. Griffin, Elizabeth D. Getzoff

Journal:

Protein Science

Year:

1994

Language:

english

File:

PDF, 4.77 MB

english, 1994

20

Structural investigation of the alpha-1-antichymotrypsin: Prostate-specific antigen complex by comparative model building

Bruno O. Villoutreix, Olle Teleman, Hans Lilja, Kim Pettersson, Timo Lövgren

Journal:

Protein Science

Year:

1996

Language:

english

File:

PDF, 6.08 MB

english, 1996

21

Calcium binding to tandem repeats of EGF-like modules. Expression and characterization of the EGF-like modules of human Notch-1 implicated in receptor-ligand interactions

Matthew D. Rand, Anders Lindblom, Joyce Carlson, Bruno O. Villoutreix, Johan Stenflo

Journal:

Protein Science

Year:

1997

Language:

english

File:

PDF, 5.40 MB

english, 1997

22

Determination and analysis of antigenic epitopes of prostate specific antigen (PSA) and human glandular kallikrein 2 (hK2) using synthetic peptides and computer modeling

Timo Piironen, Bruno O. Villoutreix, Charlotte Becker, Hans Lilja, Kelly Hollingsworth, Mauno Vihinen, Dominique Bridon, Xiaoxing Qiu, John Rapp, Barry Dowell, Timo Lövgren, Kim Pettersson, Hans Lilja

Journal:

Protein Science

Year:

1998

Language:

english

File:

PDF, 4.47 MB

english, 1998

23

Structural investigation of the A domains of human blood coagulation factor V by molecular modeling

Bruno O. Villoutreix, Björn Dahlbäck

Journal:

Protein Science

Year:

1998

Language:

english

File:

PDF, 5.30 MB

english, 1998

24

Noonan syndrome type I with PTPN11 3 bp deletion: Structure–function implications

Wen Hwa Lee, Annick Raas-Rotschild, Maria A. Miteva, Giulia Bolasco, Azaria Rein, David Gillis, Dominique Vidaud, Michel Vidaud, Bruno O. Villoutreix, Beatrice Parfait

Journal:

Proteins: Structure, Function, and Bioinformatics

Year:

2005

Language:

english

File:

PDF, 196 KB

english, 2005

25

Proposed structural models of the prothrombinase (FXa–FVa) complex

Ludovic Autin, Mårten Steen, Björn Dahlbäck, Bruno O. Villoutreix

Journal:

Proteins: Structure, Function, and Bioinformatics

Year:

2006

Language:

english

File:

PDF, 777 KB

english, 2006

26

Structure-based virtual ligand screening with LigandFit: Pose prediction and enrichment of compound collections

Matthieu Montes, Maria A. Miteva, Bruno O. Villoutreix

Journal:

Proteins: Structure, Function, and Bioinformatics

Year:

2007

Language:

english

File:

PDF, 499 KB

english, 2007

27

Structural basis for type I and type II deficiencies of antithrombotic plasma protein C: Patterns revealed by three-dimensional molecular modelling of mutations of the protease domain

Judith S. Greengard, Cindy L. Fisher, Bruno Villoutreix, John H. Griffin

Journal:

Proteins: Structure, Function, and Bioinformatics

Year:

1994

Language:

english

File:

PDF, 1.51 MB

english, 1994

28

Structural modeling and electrostatic properties of aspartate transcarbamylase from Saccharomyces cerevisiae

Bruno O. Villoutreix, Velin Z. Spassov, Boris P. Atanasov, Guy Hervé, Moncef M. Ladjimi

Journal:

Proteins: Structure, Function, and Bioinformatics

Year:

1994

Language:

english

File:

PDF, 1.35 MB

english, 1994

29

How to choose relevant multiple receptor conformations for virtual screening: a test case of Cdk2 and normal mode analysis

Olivier Sperandio, Liliane Mouawad, Eulalie Pinto, Bruno O. Villoutreix, David Perahia, Maria A. Miteva

Journal:

European Biophysics Journal

Year:

2010

Language:

english

File:

PDF, 443 KB

english, 2010

30

Molecular Model for the C-type Lectin Domain of Human Thrombomodulin

Bruno O. Villoutreix, Björn Dahlbäck

Journal:

Journal of Molecular Modeling

Year:

1998

Language:

english

File:

PDF, 247 KB

english, 1998

31

Molecular Models for the two Discoidin Domains of Human Blood Coagulation Factor V

Bruno O. Villoutreix, Philipp Bucher, Kay Hofmann, Stefan Baumgartner, Björn Dahlbäck

Journal:

Journal of Molecular Modeling

Year:

1998

Language:

english

File:

PDF, 181 KB

english, 1998

32

Altered inactivation pathway of factor Va by activated protein C in the presence of heparin

Gerry A. F. Nicolaes, Kristoffer W. Sørensen, Ute Friedrich, Guido Tans, Jan Rosing, Ludovic Autin, Björn Dahlbäck, Bruno O. Villoutreix

Journal:

Year:

2004

Language:

english

File:

PDF, 576 KB

english, 2004

33

A theoretical model for the Gla-TSR-EGF-1 region of the anticoagulant cofactor protein S: From biostructural pathology to specie

Bruno O. Villoutreix, Olle Teleman, Björn Dahlbäck

Journal:

Journal of Computer-Aided Molecular Design

Year:

1997

Language:

english

File:

PDF, 309 KB

english, 1997

34

Screening the molecular surface of human anticoagulant protein C: A search for interaction sites

Bruno O. Villoutreix, David G. Covell, Anna M. Blom, Anders Wallqvist, Ute Friedrich, Björn Dahlbäck

Journal:

Journal of Computer-Aided Molecular Design

Year:

2001

Language:

english

File:

PDF, 214 KB

english, 2001

35

Structural stability and heat-induced conformational change of two complement inhibitors: C4b-binding protein and factor H

Lena Kask, Bruno O. Villoutreix, Mårten Steen, Bala Ramesh, Björn Dahlbäck, Anna M. Blom

Journal:

Protein Science

Year:

2004

Language:

english

File:

PDF, 247 KB

english, 2004

36

Three-dimensional structure generators of drug-like compounds: DG-AMMOS, an open-source package

Lagorce, David, Villoutreix, Bruno O, Miteva, Maria A

Journal:

Expert Opinion on Drug Discovery

Year:

2011

Language:

english

File:

PDF, 2.70 MB

english, 2011

37

Fast Structure-Based Virtual Ligand Screening Combining FRED, DOCK, and Surflex

Miteva, Maria A., Lee, Wen H., Montes, Matthieu O., Villoutreix, Bruno O.

Journal:

Journal of Medicinal Chemistry

Year:

2005

Language:

english

File:

PDF, 643 KB

english, 2005

38

Novel Organic Proteasome Inhibitors Identified by Virtual and in Vitro Screening

Basse, Nicolas, Montes, Matthieu, Maréchal, Xavier, Qin, Lixian, Bouvier-Durand, Michelle, Genin, Emilie, Vidal, Joëlle, Villoutreix, Bruno O., Reboud-Ravaux, Michèle

Journal:

Journal of Medicinal Chemistry

Year:

2010

Language:

english

File:

PDF, 793 KB

english, 2010

39

Established and Emerging Trends in Computational Drug Discovery in the Structural Genomics Era

Olivier Taboureau, Jonathan B. Baell, Juan Fernández-Recio, Bruno O. Villoutreix

Journal:

Chemistry & Biology

Year:

2012

Language:

english

File:

PDF, 786 KB

english, 2012

40

Rationalizing the chemical space of protein–protein interaction inhibitors

Olivier Sperandio, Christelle H. Reynès, Anne-Claude Camproux, Bruno O. Villoutreix

Journal:

Drug Discovery Today

Year:

2010

Language:

english

File:

PDF, 1.45 MB

english, 2010

41

Druggable pockets and binding site centric chemical space: a paradigm shift in drug discovery

Stéphanie Pérot, Olivier Sperandio, Maria A. Miteva, Anne-Claude Camproux, Bruno O. Villoutreix

Journal:

Drug Discovery Today

Year:

2010

Language:

english

File:

PDF, 741 KB

english, 2010

42

Analysis of binding sites on complement Factor I that are required for its activity

Jose I. Sanchez Gallego, Izabela M. Nita, Sara C. Nilsson, Tom W.L. Groeneveld, Bruno O. Villoutreix, Anna M. Blom

Journal:

Molecular Immunology

Year:

2010

Language:

english

File:

PDF, 68 KB

english, 2010

43

In silico studies of blood coagulation proteins: from mosaic proteases to nonenzymatic cofactor inhibitors

Bruno O Villoutreix, Olivier Sperandio

Journal:

Current Opinion in Structural Biology

Year:

2010

Language:

english

File:

PDF, 768 KB

english, 2010

44

The C4b-binding protein–protein S interaction is hydrophobic in nature

Anna M. Blom, David G. Covell, Anders Wallqvist, Björn Dahlbäck, Bruno O. Villoutreix

Journal:

Biochimica et Biophysica Acta (BBA) - Protein Structure and Molecular Enzymology

Year:

1998

Language:

english

File:

PDF, 576 KB

english, 1998

45

MS-DOCK: Accurate multiple conformation generator and rigid docking protocol for multi-step virtual ligand screening

Nicolas Sauton, David Lagorce, Bruno O Villoutreix, Maria A Miteva

Journal:

BMC Bioinformatics

Year:

2008

Language:

english

File:

PDF, 359 KB

english, 2008

46

FAF-Drugs2: Free ADME/tox filtering tool to assist drug discovery and chemical biology projects

David Lagorce, Olivier Sperandio, Hervé Galons, Maria A Miteva, Bruno O Villoutreix

Journal:

BMC Bioinformatics

Year:

2008

Language:

english

File:

PDF, 365 KB

english, 2008

47

AMMOS: Automated Molecular Mechanics Optimization tool forin silicoScreening

Tania Pencheva, David Lagorce, Ilza Pajeva, Bruno O Villoutreix, Maria A Miteva

Journal:

BMC Bioinformatics

Year:

2008

Language:

english

File:

PDF, 970 KB

english, 2008

48

Structure-Based Virtual Ligand Screening: Recent Success Stories

Villoutreix, Bruno O., Eudes, Richard, Miteva, Maria A.

Journal:

Combinatorial Chemistry & High Throughput Screening

Year:

2009

Language:

english

File:

PDF, 413 KB

english, 2009

49

Tensin2 reduces intracellular phosphatidylinositol 3,4,5-trisphosphate levels at the plasma membrane

Sassan Hafizi, Anna Gustafsson, Cecilia Oslakovic, Olof Idevall-Hagren, Anders Tengholm, Olivier Sperandio, Bruno O. Villoutreix, Björn Dahlbäck

Journal:

Biochemical and Biophysical Research Communications

Year:

2010

Language:

english

File:

PDF, 646 KB

english, 2010

50

The anticoagulant protein C pathway

Björn Dahlbäck, Bruno O Villoutreix

Journal:

Year:

2005

Language:

english

File:

PDF, 377 KB

english, 2005