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A graphical similarity function to help ligand docking to proteins based on the molecular lipophilicity potential : the case of the D2 dopamine receptor Carrupt, Pierre-Alain; Raynaud, Isabelle; McLoughlin, David; Bouchard, Géraldine; ... Testa, Bernard 2004
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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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Development of molecular hydrogen-bonding potentials (MHBPs) and their application to structure-permeation relations Rey, S.; Caron, Giulia; Ermondi, Giuseppe; Gaillard, Patrick; ... Testa, Bernard 2001
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Effects of Solvation on the Ionization and Conformation of Raclopride and Other Antidopaminergic 6-Methoxysalicylamides - Insight Into the Pharmacophore. [Erratum to document cited in CA118(7):51870w] Tsai, Ruey-Shiuan; Carrupt, Pierre-Alain; Testa, Bernard; Gaillard, Patrick; ... Hogberg, Thomas 1993
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Effects of solvation on the ionization and conformation of raclopride and other antidopaminergic 6-methoxysalicylamides: insight into the pharmacophore Tsai, Ruey-Shiuan; Carrupt, Pierre-Alain; Testa, Bernard; Gaillard, Patrick; ... Hogberg, Thomas 1993
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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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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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Intermolecular forces expressed in 1,2-dichloroethane-water partition coefficients - A solvatochromic analysis Steyaert, G.; Lisa, G.; Gaillard, Patrick; Boss, G.; ... Testa, Bernard 1997
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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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Ligand specificity of the genetic variants of human alpha1-acid glycoprotein: generation of a three-dimensional quantitative structure-activity relationship model for drug binding to the A variant Herve, F.; Caron, Giulia; Duche, J. C.; Gaillard, Patrick; ... Testa, Bernard 1998
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Lipophilicity behavior of model and medicinal compounds containing a sulfide, sulfoxide, or sulfone moiety Caron, Giulia; Gaillard, Patrick; Carrupt, Pierre-Alain; Testa, Bernard 1997
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Lipophilicity in molecular modeling Testa, Bernard; Carrupt, Pierre-Alain; Gaillard, Patrick; Billois, F.; Weber, P. 1996
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Lipophilicity Profiles of Ampholytes Pagliara, Alessandra; Carrupt, Pierre-Alain; Caron, Giulia; Gaillard, Patrick; Testa, Bernard 1997
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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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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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Molecular modeling in drug design : funny, futile, Or fertile Testa, Bernard; Carrupt, Pierre-Alain; Gaillard, Patrick 1994
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Natural and synthetic xanthones as monoamine oxidase inhibitors: Biological assay and 3D-QSAR Gnerre, Carmela; Thull, Ulrike; Gaillard, Patrick; Carrupt, Pierre-Alain; ... Cruciani, Gabriele 2001
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Quantitative structure-metabolism relationship analyses of MAO-mediated toxication of 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine and analogues Altomare, Cosimo; Carrupt, Pierre-Alain; Gaillard, Patrick; el Tayar, Nabil; ... Carotti, Angelo 1992
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Solvatochromic analysis of di-n-butyl ether/water partition coefficients as compared to other solvent systems Pagliara, Alessandra; Caron, Giulia; Lisa, G.; Fan, W. Z.; ... Abraham, M. H. 1997
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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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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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Structure-lipophilicity relationships of neutral and protonated beta-blockers Part I Intra- and intermolecular effects in isotropic solvent systems Caron, Giulia; Steyaert, G.; Pagliara, Alessandra; Reymond, F.; ... Testa, Bernard 1999
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The conformation-dependent lipophilicity of morphine glucuronides as calculated from their molecular lipophilicity potential Gaillard, Patrick; Carrupt, Pierre-Alain; Testa, Bernard 1994
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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