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1

MLP Tools: a PyMOL plugin for using the molecular lipophilicity potential in computer-aided drug design

Oberhauser, Nils, Nurisso, Alessandra, Carrupt, Pierre-Alain

Journal:

Journal of Computer-Aided Molecular Design

Year:

2014

Language:

english

File:

PDF, 2.98 MB

english, 2014

2

Partitioning of solutes in different solvent systems: The contribution of hydrogen-bonding capacity and polarity

Nabil El Tayar, Ruey-Shiuan Tsai, Bernard Testa, Pierre-Alain Carrupt, Albert Leo

Journal:

Journal of Pharmaceutical Sciences

Year:

1991

Language:

english

File:

PDF, 721 KB

english, 1991

3

Low configurational stability of amfepramone and cathinone: Mechanism and kinetics of chiral inversion

Marianne Reist, Lisbeth Hein Christiansen, Pia Christoffersen, Pierre-Alain Carrupt, Bernard Testa

Journal:

Year:

1995

Language:

english

File:

PDF, 466 KB

english, 1995

4

Isotope Effects on the Lipophilicity of Deuterated Caffeines

Antoine Bechalany, Nabil El Tayar, Pierre-Alain Carrupt, Bernard Testa, Jean-Bernard Falconnet, Yahia Cherrah, Youssef Benchekroun, Jean-Louis Brazier

Journal:

Helvetica Chimica Acta

Year:

1989

Language:

english

File:

PDF, 371 KB

english, 1989

5

Natural and Synthetic Xanthones as Monoamine Oxidase Inhibitors: Biological Assay and 3D-QSAR

Carmela Gnerre, Ulrike Thull, Patrick Gaillard, Pierre-Alain Carrupt, Bernard Testa, Eduarda Fernandes, Francisco Silva, Manuela Pinto, Madalena M. M. Pinto, Jean-Luc Wolfender, Kurt Hostettmann, Gabr

Journal:

Helvetica Chimica Acta

Year:

2001

Language:

english

File:

PDF, 202 KB

english, 2001

6

A Comparison of the Solvation Properties of 2-Nitrophenyloctyl Ether, Nitrobenzene, and n -Octanol as Assessed by Ion Transfer Experiments

Gulaboski, Rubin, Galland, Alexandra, Bouchard, Géraldine, Caban, Karolina, Kretschmer, Ansgar, Carrupt, Pierre-Alain, Stojek, Zbigniew, Girault, Hubert H., Scholz, Fritz

Journal:

Journal of Physical Chemistry B

Year:

2004

Language:

english

File:

PDF, 153 KB

english, 2004

7

Development of a two-step screening ESI-TOF-MS method for rapid determination of significant stress-induced metabolome modifications in plant leaf extracts: The wound response in Arabidopsis thaliana as a case study

Elia Grata, Julien Boccard, Gaetan Glauser, Pierre-Alain Carrupt, Edward E. Farmer, Jean-Luc Wolfender, Serge Rudaz

Journal:

Journal of Separation Science

Year:

2007

Language:

english

File:

PDF, 2.11 MB

english, 2007

8

Drug–protein binding: a critical review of analytical tools

Karine Vuignier, Julie Schappler, Jean-Luc Veuthey, Pierre-Alain Carrupt, Sophie Martel

Journal:

Analytical and Bioanalytical Chemistry

Year:

2010

Language:

english

File:

PDF, 1.70 MB

english, 2010

9

Molecular Properties and Pharmacokinetic Behavior of Cetirizine, a Zwitterionic H 1 -Receptor Antagonist

Pagliara, Alessandra, Testa, Bernard, Carrupt, Pierre-Alain, Jolliet, Pascale, Morin, Christophe, Morin, Didier, Urien, Saïk, Tillement, Jean-Paul, Rihoux, Jean-Pierre

Journal:

Journal of Medicinal Chemistry

Year:

1998

Language:

english

File:

PDF, 190 KB

english, 1998

10

Lipophilicity Behavior of Model and Medicinal Compounds containing a suilfide, sulfoxide, or sulfone moiety

Giulia Caron, Patrick Gaillard, Pierre-Alain Carrupt, Bernard Testa

Journal:

Helvetica Chimica Acta

Year:

1997

Language:

english

File:

PDF, 882 KB

english, 1997

11

Dynamic representation of quantum chemical results using computer graphics: Molecular rearrangements, art or science?

Jacques Weber, Michel Roch, Jean-Jacques Combremont, Pierre Vogel, Pierre-Alain Carrupt

Journal:

Journal of Molecular Structure

Year:

1983

Language:

english

File:

PDF, 1.92 MB

english, 1983

12

Racemization, enantiomerization, diastereomerization, and epimerization: Their meaning and pharmacological significance

Marianne Reist, Bernard Testa, Pierre-Alain Carrupt, Martin Jung, Volker Schurig

Journal:

Year:

1995

Language:

english

File:

PDF, 483 KB

english, 1995

13

A cellular automata model of enzyme kinetics

Lemont B. Kier, C.-K. Cheng, Bernard Testa, Pierre-Alain Carrupt

Journal:

Journal of Molecular Graphics

Year:

1996

Language:

english

File:

PDF, 564 KB

english, 1996

14

Quantitative Structure-Permeation Relationships (QSPeRs) to Predict Skin Permeation: A Critical Evaluation

Sandrine Geinoz, Richard H. Guy, Bernard Testa, Pierre-Alain Carrupt

Journal:

Pharmaceutical Research

Year:

2004

Language:

english

File:

PDF, 126 KB

english, 2004

15

Alkaloids from Psychotria Target Sirtuins: In Silico and In Vitro Interaction Studies

Sacconnay, Lionel, Ryckewaert, Lucie, dos Santos Passos, Carolina, Guerra, Maria, Kato, Lucilia, Alves de Oliveira, Cecilia, Henriques, Amélia, Carrupt, Pierre-Alain, Simões-Pires, Claudia, Nurisso, A

Journal:

Year:

2014

Language:

english

File:

PDF, 290 KB

english, 2014

16

Enantiomeric resolution of sulfoxides on a DACH-DNB chiral stationary phase: A quantitative structure–enantioselective retention relationship (QSERR) study

Cosimo Altomare, Dr. Angelo Carotti, Saverio Cellamare, Francesca Fanelli, Francesco Gasparrini, Claudio Villani, Pierre-Alain Carrupt, Bernard Testa

Journal:

Year:

1993

Language:

english

File:

PDF, 1.05 MB

english, 1993

17

NMR of terminal oxygen. 1517O NMR spectra of the N+O− group: tert-Amine oxides R3N+O−, nitrones HC N+(O−), azoxy derivatives

Hans Dahn, Péter Péchy, Vien Van Toan, Pierre-Alain Carrupt

Journal:

Magnetic Resonance in Chemistry

Year:

1995

Language:

english

File:

PDF, 608 KB

english, 1995

18

Study of intramolecular hydrogen bonding in o-anisic acid and o-anisamide by 17O NMR and Ab initio MO calculations

Guy Jaccard, Pierre-Alain Carrupt, Jürgen Lauterwein

Journal:

Magnetic Resonance in Chemistry

Year:

1988

Language:

english

File:

PDF, 582 KB

english, 1988

19

Fast logPdetermination by ultra-high-pressure liquid chromatography coupled with UV and mass spectrometry detections

Yveline Henchoz, Davy Guillarme, Sophie Martel, Serge Rudaz, Jean-Luc Veuthey, Pierre-Alain Carrupt

Journal:

Analytical and Bioanalytical Chemistry

Year:

2009

Language:

english

File:

PDF, 289 KB

english, 2009

20

Analysis of basic compounds at high pH values by reversed-phase liquid chromatography

Cinzia Stella, Serge Rudaz, Manuel Mottaz, Pierre-Alain Carrupt, Jean-Luc Veuthey

Journal:

Journal of Separation Science

Year:

2004

Language:

english

File:

PDF, 1.38 MB

english, 2004

21

Physicochemical Characterization of Sildenafil: Ionization, Lipophilicity Behavior, and Ionic-Partition Diagram Studied by Two-Phase Titration and Electrochemistry

Véronique Gobry, Géraldine Bouchard, Pierre-Alain Carrupt, Bernard Testa, Hubert H. Girault

Journal:

Helvetica Chimica Acta

Year:

2000

Language:

english

File:

PDF, 274 KB

english, 2000

22

Transfer Mechanism of Ionic Drugs: Piroxicam as an agent facilitating proton transfer

Frédéric Reymond, Guillaume Steyaert, Alessandra Pagliara, Pierre-Alain Carrupt, Bernard Testa, Hubert Girault

Journal:

Helvetica Chimica Acta

Year:

1996

Language:

english

File:

PDF, 1019 KB

english, 1996

23

Theoretical Parameters to Characterize Antioxidants. Part 1. The case of vitamin E and analogs

Eugenia Migliavacca, Pierre-Alain Carrupt, Bernard Testa

Journal:

Helvetica Chimica Acta

Year:

1997

Language:

english

File:

PDF, 650 KB

english, 1997

24

Metabolite profiling of plant extracts by ultra-high-pressure liquid chromatography at elevated temperature coupled to time-of-flight mass spectrometry

Elia Grata, Davy Guillarme, Gaetan Glauser, Julien Boccard, Pierre-Alain Carrupt, Jean-Luc Veuthey, Serge Rudaz, Jean-Luc Wolfender

Journal:

Journal of Chromatography A

Year:

2009

Language:

english

File:

PDF, 671 KB

english, 2009

25

A new, doubly convergent synthesis of anthracyclinones. Diels-alder additions to 2,3,5,6-tetrakis(methylene)-7-oxanorbornane.

Pierre-Alain Carrupt, Pierre Vogel

Journal:

Tetrahedron Letters

Year:

1979

Language:

english

File:

PDF, 297 KB

english, 1979

26

Development of molecular hydrogen-bonding potentials (MHBPs) and their application to structure–permeation relations

Sébastien Rey, Giulia Caron, Giuseppe Ermondi, Patrick Gaillard, Alessandra Pagliara, Pierre-Alain Carrupt, Bernard Testa

Journal:

Journal of Molecular Graphics and Modelling

Year:

2001

Language:

english

File:

PDF, 939 KB

english, 2001

27

Conformational analysis of α-methoxyketones. A photoelectron spectroscopic investigation of 3-methoxybicyclo[2.2.1]heptan-2-ones.

Janine Cossy, Jean-Pierre Pète, Rolf Gleiter, Alexander Flatow, Pierre-Alain Carrupt, Pierre Vogel

Journal:

Year:

1992

Language:

english

File:

PDF, 860 KB

english, 1992

28

The pH-Partition Profile of the Anti-Ischemic Drug Trimetazidine May Explain Its Reduction of Intracellular Acidosis

Frédéric Reymond, Guillaume Steyaert, Pierre-Alain Carrupt, Didier Morin, Jean-Paul Tillement, Hubert H. Girault, Bernard Testa

Journal:

Pharmaceutical Research

Year:

1999

File:

PDF, 1.48 MB

1999

29

Noncovalent PEGylation: Different effects of dansyl-, l-tryptophan–, phenylbutylamino-, benzyl- and cholesteryl-PEGs on the aggregation of salmon calcitonin and lysozyme

Claudia Mueller, Martinus A. H. Capelle, Emek Seyrek, Sophie Martel, Pierre-Alain Carrupt, Tudor Arvinte, Gerrit Borchard

Journal:

Journal of Pharmaceutical Sciences

Year:

2012

Language:

english

File:

PDF, 426 KB

english, 2012

30

Solvatochromic analysis of di-n-butyl ether/water partition coefficients as compared to other solvent systems

Pagliara, Alessandra, Caron, Giulia, Lisa, Giuseppe, Fan, Weizheng, Gaillard, Patrick, Carrupt, Pierre-Alain, Testa, Bernard, Abraham, Michael H.

Journal:

Journal of the Chemical Society Perkin Transactions 2

Year:

1997

Language:

english

File:

PDF, 100 KB

english, 1997

31

Inhibition of α-Ketoglutarate dehydrogenase by isoquinoline derivatives structurally related to 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine (MPTP)

McNaught, Kevin St. P., Altomare, Cosimo, Cellamare, Saverio, Carotti, Angelo, Thull, Ulrike, Carrupt, Pierre-Alain, Testa, Bernard, Jenner, Peter, Marsden, C. David

Journal:

Year:

1995

File:

PDF, 327 KB

1995

32

Molecular dynamics of zinc-finger ubiquitin binding domains: a comparative study of histone deacetylase 6 and ubiquitin-specific protease 5

dos Santos Passos, Carolina, Simões-Pires, Claudia A., Carrupt, Pierre-Alain, Nurisso, Alessandra

Journal:

Journal of Biomolecular Structure and Dynamics

Year:

2016

Language:

english

File:

PDF, 1.27 MB

english, 2016

33

Block of the hERG channel by bupivacaine: Electrophysiological and modeling insights towards stereochemical optimization

Liliana Sintra Grilo, Pierre-Alain Carrupt, Hugues Abriel, Antoine Daina

Journal:

European Journal of Medicinal Chemistry

Year:

2011

Language:

english

File:

PDF, 1.48 MB

english, 2011

34

The conformation-dependent lipophilicity of morphine glucuronides as calculated from their molecular lipophilicity potential

Patrick Gaillard, Carrupt Pierre-Alain, Bernand Testa

Journal:

Bioorganic & Medicinal Chemistry Letters

Year:

1994

Language:

english

File:

PDF, 1.78 MB

english, 1994

35

Insight into the Lipophilicity of the Aromatic N-Oxide Moiety

Giulia Caron, Pierre-Alain Carrupt, Bernard Testa, Giuseppe Ermondi, Alberto Gasco

Journal:

Pharmaceutical Research

Year:

1996

File:

PDF, 854 KB

1996

36

Breast cancer resistance protein (BCRP/ABCG2): New inhibitors and QSAR studies by a 3D linear solvation energy approach

Edwige Nicolle, Julien Boccard, David Guilet, Marie-Geneviève Dijoux-Franca, Fabien Zelefac, Sira Macalou, Jeanne Grosselin, Julien Schmidt, Pierre-Alain Carrupt, Attilio Di Pietro, Ahcène Boumendjel

Journal:

European Journal of Pharmaceutical Sciences

Year:

2009

Language:

english

File:

PDF, 938 KB

english, 2009

37

Inhibition of Monoamine Oxidases by Functionalized Coumarin Derivatives: Biological Activities, QSARs, and 3D-QSARs

Gnerre, Carmela, Catto, Marco, Leonetti, Francesco, Weber, Peter, Carrupt, Pierre-Alain, Altomare, Cosimo, Carotti, Angelo, Testa, Bernard

Journal:

Journal of Medicinal Chemistry

Year:

2000

Language:

english

File:

PDF, 160 KB

english, 2000

38

cIEF for rapid pKa determination of small molecules: A proof of concept

Romand, Stéphanie, Schappler, Julie, Veuthey, Jean-Luc, Carrupt, Pierre-Alain, Martel, Sophie

Journal:

European Journal of Pharmaceutical Sciences

Year:

2014

Language:

english

File:

PDF, 708 KB

english, 2014

39

Additions and Corrections. Structure-Genotoxicity Relationships of Allylbenzenes and Propenylbenzenes: A Quantum Chemical Study

Tsai, Ruey-Shiuan, Carrupt, Pierre-Alain, Testa, Bernard, Caldwell, John

Journal:

Chemical Research in Toxicology

Year:

1995

File:

PDF, 43 KB

1995

40

Inhibition of ??-Ketoglutarate dehydrogenase by isoquinoline derivatives structurally related to 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine (MPTP)

McNaught, Kevin St.P., Altomare, Cosimo, Cellamare, Saverio, Carotti, Angelo, Thull, Ulrike, Carrupt, Pierre-Alain, Testa, Bernard, Jenner, Peter, Marsden, C. David

Journal:

Year:

1995

File:

PDF, 327 KB

1995

41

Pharmacophore-based discovery of inhibitors of a novel drug/proton antiporter in human brain endothelial hCMEC/D3 cell line

Chapy, Hélène, Goracci, Laura, Vayer, Philippe, Parmentier, Yannick, Carrupt, Pierre-Alain, Declèves, Xavier, Scherrmann, Jean-Michel, Cisternino, Salvatore, Cruciani, Gabriele

Journal:

British Journal of Pharmacology

Year:

2015

Language:

english

File:

PDF, 3.35 MB

english, 2015

42

High-throughput log P determination by MEEKC coupled with UV and MS detections

Yveline Henchoz, Stéphanie Romand, Julie Schappler, Serge Rudaz, Jean-Luc Veuthey, Pierre-Alain Carrupt

Journal:

ELECTROPHORESIS

Year:

2010

Language:

english

File:

PDF, 423 KB

english, 2010

43

Physicochemical Profiling of Sartans: A Detailed Study of Ionization Constants and Distribution Coefficients

Paolo Tosco, Barbara Rolando, Roberta Fruttero, Yveline Henchoz, Sophie Martel, Pierre-Alain Carrupt, Alberto Gasco

Journal:

Helvetica Chimica Acta

Year:

2008

Language:

english

File:

PDF, 337 KB

english, 2008

44

The Electronic Structure of Dopamine. An ab initio Electrostatic Potential Study of the Catechol Moiety

Han van de Waterbeemd, Pierre-Alain Carrupt, Bernard Testa

Journal:

Helvetica Chimica Acta

Year:

1985

Language:

english

File:

PDF, 518 KB

english, 1985

45

Ionization and Partitioning Profiles of Zwitterions: The case of the anti-inflammatory drug azapropazone

Giulia Caron, Alessandra Pagliara, Patrick Gaillard, Pierre-Alain Carrupt, Bernard Testa

Journal:

Helvetica Chimica Acta

Year:

1996

Language:

english

File:

PDF, 783 KB

english, 1996

46

Cyclic voltammetry of highly hydrophilic ions at a supported liquid membrane

Sorina M Ulmeanu, Henrik Jensen, Zdenek Samec, Géraldine Bouchard, Pierre-Alain Carrupt, Hubert H Girault

Journal:

Journal of Electroanalytical Chemistry

Year:

2002

Language:

english

File:

PDF, 201 KB

english, 2002

47

High throughput UV method for the estimation of thermodynamic solubility and the determination of the solubility in biorelevant media

Bruno Bard, Sophie Martel, Pierre-Alain Carrupt

Journal:

European Journal of Pharmaceutical Sciences

Year:

2008

Language:

english

File:

PDF, 550 KB

english, 2008

48

Edaravone Derivatives Containing NO-Donor Functions

Chegaev, Konstantin, Cena, Clara, Giorgis, Marta, Rolando, Barbara, Tosco, Paolo, Bertinaria, Massimo, Fruttero, Roberta, Carrupt, Pierre-Alain, Gasco, Alberto

Journal:

Journal of Medicinal Chemistry

Year:

2009

Language:

english

File:

PDF, 108 KB

english, 2009

49

High resolution ultra high pressure liquid chromatography–time-of-flight mass spectrometry dereplication strategy for the metabolite profiling of Brazilian Lippia species

Funari, Cristiano S., Eugster, Philippe J., Martel, Sophie, Carrupt, Pierre-Alain, Wolfender, Jean-Luc, Silva, Dulce Helena S.

Journal:

Journal of Chromatography A

Year:

2012

Language:

english

File:

PDF, 841 KB

english, 2012

50

Computational Studies on Sirtuins from Trypanosoma cruzi: Structures, Conformations and Interactions with Phytochemicals

Sacconnay, Lionel, Angleviel, Melissa, Randazzo, Giuseppe Marco, Marçal Ferreira Queiroz, Marcos, Ferreira Queiroz, Emerson, Wolfender, Jean-Luc, Carrupt, Pierre-Alain, Nurisso, Alessandra, Setzer, Wi

Journal:

PLoS Neglected Tropical Diseases

Year:

2014

Language:

english

File:

PDF, 6.03 MB

english, 2014

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