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Stereochemical study of the allylation of 1-phenylsulfinylethyl and 1-phenylsulfinyl-2,2,2-trifluoroethyl radicals Renaud, P.; Carrupt, Pierre-Alain; Gerster, M.; Schenk, K. 1994
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Lipophilicity and hydrogen-bonding capacity of H-1-antihistaminic agents in relation to their central sedative side-effects Terlaak, A. M.; Tsai, Ruey-Shiuan; Denkelder, G. M. D. O.; Carrupt, Pierre-Alain; ... Timmerman, H. 1994
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Molecular modeling in drug design : funny, futile, Or fertile Testa, Bernard; Carrupt, Pierre-Alain; Gaillard, Patrick 1994
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Molecular lipophilicity potential, a tool in 3D QSAR: method and applications Gaillard, Patrick; Carrupt, Pierre-Alain; Testa, Bernard; Boudon, Alain 1994
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Solute water interactions in the organic-phase of a biphasic system.2. effects of organic-phase and temperature on the water-dragging effect Fan, W. Z.; Tsai, Ruey-Shiuan; el Tayar, Nabil; Carrupt, Pierre-Alain; Testa, Bernard 1994
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Structure-genotoxicity relationships of allylbenzenes and propenylbenzenes: a quantum chemical study Tsai, Ruey-Shiuan; Carrupt, Pierre-Alain; Testa, Bernard; Caldwell, J. 1994
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Structure-Lipophilicity and Structure-Polarity Relationships of Amino-Acids and Peptides Vallat, P.; Gaillard, Patrick; Carrupt, Pierre-Alain; Tsai, Ruey-Shiuan; Testa, Bernard 1995
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Inhibition of complex I by isoquinoline derivatives structurally related to 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine (MPTP) McNaught, K. S.; Thull, Ulrike; Carrupt, Pierre-Alain; Altomare, Cosimo; ... Marsden, C. D. 1995
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Structure-affinity relationships of baclofen and 3-heteroaromatic analogues Pirard, B.; Carrupt, Pierre-Alain; Testa, Bernard; Tsai, Ruey-Shiuan; ... Durant, F. 1995
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Inhibition of monoamine oxidase by isoquinoline derivatives. Qualitative and 3D-quantitative structure-activity relationships Thull, Ulrike; Kneubuhler, S.; Gaillard, Patrick; Carrupt, Pierre-Alain; ... McNaught, K. S. 1995
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Mechanism of ligand binding to alpha 1-acid glycoprotein (orosomucoid): correlated thermodynamic factors and molecular parameters of polarity Urien, S.; Giroud, Y.; Tsai, Ruey-Shiuan; Carrupt, Pierre-Alain; ... Tillement, J. P. 1995
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Esters of L-dopa: structure-hydrolysis relationships and ability to induce circling behaviour in an experimental model of hemiparkinsonism Brunner-Guenat, M.; Carrupt, Pierre-Alain; Lisa, G.; Testa, Bernard; ... Ventura, P. 1995
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Nmr of terminal oxygen.15. O-17 Nmr-spectra of the N+-O- group - tert-amine oxides R(3)N(+)O(-), nitrones -Hc=N+(-O-)-, azoxy derivatives -N=N+(-O-)-, nitrile oxides -C-N+-O- and related-compounds - shielding anisotropy in linear heteroatomar Pi-systems Dahn, H.; Pechy, P.; Vantoan, V.; Carrupt, Pierre-Alain 1995
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A cellular automata model of the hydrophobic effect Kier, Lemont B.; Cheng, Chao-Kun; Testa, Bernard; Carrupt, Pierre-Alain 1995
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Inhibition of alpha-ketoglutarate dehydrogenase by isoquinoline derivatives structurally related to 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine (MPTP) McNaught, K. S.; Altomare, Cosimo; Cellamare, S.; Carotti, Angelo; ... Marsden, C. D. 1995
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Stabilization of the hydrophilic sphere of iobitridol, an iodinated contrast agent, as revealed by experimental and computational investigations Meyer, D.; Fouchet, M. H.; Petta, M.; Carrupt, Pierre-Alain; ... Testa, Bernard 1995
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Structural-Properties Governing Retention Mechanisms on Rp-Hplc Stationary Phases Used for Lipophilicity Measurements Pagliara, Alessandra; Khamis, E.; Trinh, A.; Carrupt, Pierre-Alain; ... Testa, Bernard 1995
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Microscopic Protonation Deprotonation Equilibria of the Antiinflammatory Agent Piroxicam Takacsnovak, K.; Kokosi, J.; Podanyi, B.; Noszal, B.; ... Testa, Bernard 1995
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Measurement of Partition-Coefficient Using Centrifugal Partition Chromatography - Method Development and Application to the Determination of Solute Properties Tsai, Ruey-Shiuan; Carrupt, Pierre-Alain; Testa, Bernard 1995
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X-ray crystal structure, partitioning behavior, and molecular modeling study of piracetam-type nootropics: insights into the pharmacophore Altomare, Cosimo; Cellamare, S.; Carotti, Angelo; Casini, G.; ... Testa, Bernard 1995
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Inhibition of monoamine oxidase-B by 5H-indeno[1,2-c]pyridazines: biological activities, quantitative structure-activity relationships (QSARs) and 3D-QSARs Kneubuhler, S.; Thull, Ulrike; Altomare, Cosimo; Carta, V.; ... Testa, Bernard 1995
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Additions et corrections : structure genotoxicity relationships of allylbenzenes and propenylbenzenes - A quantum-chemical Study Tsai, Ruey-Shiuan; Carrupt, Pierre-Alain; Testa, Bernard; Caldwell, J. 1995
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Low Configurational Stability of Amfepramone and Cathinone - Mechanism and Kinetics of Chiral Inversion Reist, Marianne; Christiansen, L. H.; Christoffersen, P.; Carrupt, Pierre-Alain; Testa, Bernard 1995
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Racemization, Enantiomerization, Diastereomerization, and Epimerization - Their Meaning and Pharmacological Significance Reist, Marianne; Testa, Bernard; Carrupt, Pierre-Alain; Jung, M.; Schurig, V. 1995
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Effects of isoquinoline derivatives structurally related to 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine (MPTP) on mitochondrial respiration McNaught, K. S.; Thull, Ulrike; Carrupt, Pierre-Alain; Altomare, Cosimo; ... Marsden, C. D. 1996
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Inhibition of [3H]dopamine uptake into striatal synaptosomes by isoquinoline derivatives structurally related to 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine McNaught, K. S.; Thull, Ulrike; Carrupt, Pierre-Alain; Altomare, Cosimo; ... Marsden, C. D. 1996
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Nigral cell loss produced by infusion of isoquinoline derivatives structurally related to 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine McNaught, K. S.; Thull, Ulrike; Carrupt, Pierre-Alain; Altomare, Cosimo; ... Marsden, C. D. 1996
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Toxicity to PC12 cells of isoquinoline derivatives structurally related to 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine McNaught, K. S.; Thull, Ulrike; Carrupt, Pierre-Alain; Altomare, Cosimo; ... Marsden, C. D. 1996
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Kinetics and mechanisms of racemization: 5-substituted hydantoins (=imidazolidine-2,4-diones) as models of chiral drugs Reist, Marianne; Carrupt, Pierre-Alain; Testa, Bernard; Lehmann, S.; Hansen, J. J. 1996
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Mechanism of transfer of a basic drug across the water 1,2-dichloroethane interface: The case of quinidine Reymond, F.; Steyaert, G.; Carrupt, Pierre-Alain; Testa, Bernard; Girault, H. H. 1996
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Transfer mechanism of ionic drugs: Piroxicam as an agent facilitating proton transfer Reymond, F.; Steyaert, G.; Pagliara, Alessandra; Carrupt, Pierre-Alain; ... Girault, H. H. 1996
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Trimetazidine reverses calcium accumulation and impairment of phosphorylation induced by cyclosporine A in isolated rat liver mitochondria Salducci, M. D.; Chauvet-Monges, A. M.; Tillement, J. P.; Albengres, E.; ... Crevat, A. 1996
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A continuous fluorimetric method to monitor the enzymatic hydrolysis of medicinal esters Salvi, A.; Mayer, J. M.; Carrupt, Pierre-Alain; Testa, Bernard 1996
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Diastereoselective radical alkylations of alkyl aryl sulfoxides Zahouily, M.; Caron, Giulia; Carrupt, Pierre-Alain; Knouzi, N.; Renaud, P. 1996
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Electrochemical behaviour and antioxidant activity of some natural polyphenols Born, M.; Carrupt, Pierre-Alain; Zini, R.; Bree, F.; ... Testa, Bernard 1996
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Ionization and partitioning profiles of zwitterions: The case of the anti-inflammatory drug azapropazone Caron, Giulia; Pagliara, Alessandra; Gaillard, Patrick; Carrupt, Pierre-Alain; Testa, Bernard 1996
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NMR of terminal oxygen.17. Ab initio IGLO study of the high shielding of O (and C, N) in linear heteronuclear pi-systems Dahn, H.; Pechy, P.; Carrupt, Pierre-Alain 1996
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Knowledge-based modeling of a legume lectin and docking of the carbohydrate ligand: the Ulex europaeus lectin I and its interaction with fucose Gohier, A.; Espinosa, J. F.; Jimenez-Barbero, J.; Carrupt, Pierre-Alain; ... Imberty, A. 1996
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How do antibodies and lectins recognize histo-blood group antigens? A 3D-QSAR study by comparative molecular field analysis (CoMFA) Imberty, A.; Mollicone, R.; Mikros, E.; Carrupt, Pierre-Alain; ... Oriol, R. 1996
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A cellular automata model of enzyme kinetics Kier, Lemont B.; Cheng, Chao-Kun; Testa, Bernard; Carrupt, Pierre-Alain 1996
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A cellular automata model of micelle formation Kier, Lemont B.; Cheng, Chao-Kun; Testa, Bernard; Carrupt, Pierre-Alain 1996
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Insight into the lipophilicity of the aromatic N-oxide moiety Caron, Giulia; Carrupt, Pierre-Alain; Testa, Bernard; Ermondi, Giuseppe; Gasco, Alberto 1996
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Molecular lipophilicity potential (MLP) in drug design. Complementing theoretical tools with experimental results Carrupt, Pierre-Alain; Gaillard, Patrick; Billois, F.; Weber, P.; Testa, Bernard 1996
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Lipophilicity in molecular modeling Testa, Bernard; Carrupt, Pierre-Alain; Gaillard, Patrick; Billois, F.; Weber, P. 1996
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Binding of arylpiperazines, (aryloxy)propanolamines, and tetrahydropyridylindoles to the 5-HT1A receptor: contribution of the molecular lipophilicity potential to three-dimensional quantitative structure-affinity relationship models Gaillard, Patrick; Carrupt, Pierre-Alain; Testa, Bernard; Schambel, P. 1996
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Ionic partition diagrams: A Potential pH representation Reymond, F.; Steyaert, G.; Carrupt, Pierre-Alain; Testa, Bernard; Girault, H. H. 1996
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A cellular automata model of diffusion in aqueous systems Kier, Lemont B.; Cheng, Chao-Kun; Testa, Bernard; Carrupt, Pierre-Alain 1997
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Theoretical parameters to characterize antioxidants.1. The case of vitamin E and analogs Migliavacca, E.; Carrupt, Pierre-Alain; Testa, Bernard 1997
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Cyclic voltammetry for the transfer of multiple charged ions at large ITIES: General computational methodology and application to simple and facilitated ion transfer reactions Reymond, F.; Brevet, P. F.; Carrupt, Pierre-Alain; Girault, H. H. 1997
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Esterase-like activity of human serum albumin toward prodrug esters of nicotinic acid Salvi, A.; Carrupt, Pierre-Alain; Mayer, J. M.; Testa, Bernard 1997
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