Library

All papers

* Papers with Sirius co-authors


James C. Anderson, Ian B. Campbell, Sebastien Campos, Iain H. Reid, Christopher D. Rundell, Jonathan Shannon and Graham J. Tizzard. Reductive Conjugate Addition nitro-Mannich Route for the Stereoselective Synthesis of 1,2,3,4-Tetrahydroquinoxalines. Org. Biomol. Chem., 2016,14, 8270-8277

Björn Over, Pär Matsson, Christian Tyrchan, Per Artursson, Bradley C Doak, Michael A Foley, Constanze Hilgendorf, Stephen E Johnston, Maurice D Lee IV, Richard J Lewis, Patrick McCarren, Giovanni Muncipinto, Ulf Norinder, Matthew W D Perry, Jeremy R Duvall & Jan Kihlberg. Structural and conformational determinants of macrocycle cell permeability. Nature Chemical Biology 12, 1065–1074 (2016)

Dong-Wook Kim, Kwon-Yeon Weon, Eon-Pyo Hong, Eun Kyoung Chung, Kyung-Tae Lee. Comparative Physicochemical and Pharmacokinetic Properties of Quetiapine and Its Active Metabolite Norquetiapine. Chem. Pharm. Bull. 64, 1546–1554 (2016)

* Elise Grignard, Robert Taylor, Mark McAllister, Karl Box, Nikoletta Fotaki. Considerations for the development of in vitro dissolution tests to reduce or replace preclinical oral absorption studies. European Journal of Pharmaceutical Sciences Volume 99, March 2017

Okky Dwichandra Putra, Tomomi Yoshida, Daiki Umeda,  Etsuo Yonemochi. Crystal Structure Determination of Dimenhydrinate after more than Sixty Years: Solving Salt–Co-crystal Ambiguity via Solid-state Characterizations and Solubility Study. Crystal Growth & Design 16(9) · July 2016

Paulina Jakubiak, Björn Wagner, Hans Peter Grimm, Jeannine Petrig-Schaffland, Franz Schuler, and Rubén Alvarez-Sánchez - Development of a Unified Dissolution and Precipitation Model and Its Use for the Prediction of Oral Drug Absorption. Mol. Pharmaceutics, 2016, 13 (2), pp 586–598

* Box, K. J., Comer, J., Taylor, R., Karki, S., Ruiz, R., Price, R. and Fotaki, N., Forthcoming. Small scale assays for studying dissolution of pharmaceutical cocrystals for oral administration. AAPS PharmSciTech, 2015

* Anura S. Indulkar, Karl J. Box, Robert Taylor, Rebeca Ruiz, Lynne S. Taylor., pH-Dependent Liquid–Liquid Phase Separation of Highly Supersaturated Solutions of Weakly Basic Drugs. Mol. Pharmaceutics, 2015, 12 (7), 2365–2377

Kinnunen, H. Sharma, V. Contreras-Rojas, L. Yu, Y. Alleman, C. Sreedhara, A. Fischer, S. Khawli, L. Yohe, S. Bumbaca, D. Patapoff, T. Daugherty, A. Mrsny, R. A novel in vitro method to model the fate of subcutaneously administered biopharmaceuticals and associated formulation components, Journal of Controlled Release, 2015, 241, 94 – 102.

* Butcher, G. Comer, J. Avdeef, A., pKa-critical Interpretations of Solubility–pH Profiles: PG-300995 and NSC-639829 Case Studies. ADMET & DMPK, 2015, 3(2), 131-140

Fan, Y. Yang, M. Wang, Y. Li, Y.  Zhou, Y. Chen, X. Shan, L. Wei, J. Gao, C., Preformulation characterization and in vivo absorption in beagle dogs of JFD, a novel anti-obesity drug for oral delivery. Drug Development and Industrial Pharmacy, 2015, 41(5), 801-811

* D. Schönherr, U. Wollatz, D. Haznar-Garbacz, U. Hanke, K.J. Box, R. Taylor, R. Ruiz, S. Beato, D. Becker, W. Weitschies, Characterisation of selected active agents regarding pKa values, solubility concentrations and pH profiles by SiriusT3. Eur J Pharm Sci 2015

Kinnunen, H. M.; Mrsny, R. J., Improving the outcomes of biopharmaceutical delivery via the subcutaneous route by understanding the chemical, physical and physiological properties of the subcutaneous injection site. J Control Release 2014, 182, 22-32.

* Comer, J.; Box, K.; Taylor, R., New experimental methods for supersaturation and precipitation. Chimica Oggi 2014, 32 (5), 43-47.

Over, B.; McCarren, P.; Artursson, P.; Foley, M.; Giordanetto, F.; Gronberg, G.; Hilgendorf, C.; Lee, M. D. t.; Matsson, P.; Muncipinto, G.; Pellisson, M.; Perry, M. W.; Svensson, R.; Duvall, J. R.; Kihlberg, J., Impact of stereospecific intramolecular hydrogen bonding on cell permeability and physicochemical properties. J Med Chem 2014, 57 (6), 2746-54.

* Comer, J. Judge, S. Matthews, D. Towes, L. Falcone, B. Goodman, J. Dearden, J. The intrinsic aqueous solubility of indomethacin. ADMET & DMPK 2(1) (2014) 18-32.

* Hsieh, Y-L; Box, K.; Taylor, L.S., Assessing the Impact of Polymers on the pH-Induced Precipitation Behavior of Poorly Water-Soluble Compounds using Synchrotron Wide Angle X-Ray Scattering. JPharmSciTM. DOI: 10.1002/jps.23890, 2014

*Bergstrom, C. A.; Holm, R.; Jorgensen, S. A.; Andersson, S. B.; Artursson, P.; Beato, S.; Borde, A.; Box, K.; Brewster, M.; Dressman, J.; Feng, K. I.; Halbert, G.; Kostewicz, E.; McAllistar, M.; Muenster, U.; Thinnes, J.; Taylor, R.; Mullertz, A., Early pharmaceutical profiling to predict oral drug absorption: Current status and unmet needs. Eur J Pharm Sci 2013.

*Lennernas, H.; Aarons, L.; Augustijns, P.; Beato, S.; Bolger, M.; Box, K.; Brewster, M.; Butler, J.; Dressman, J.; Holm, R.; Julia Frank, K.; Kendall, R.; Langguth, P.; Sydor, J.; Lindahl, A.; McAllister, M.; Muenster, U.; Mullertz, A.; Ojala, K.; Pepin, X.; Reppas, C.; Rostami-Hodjegan, A.; Verwei, M.; Weitschies, W.; Wilson, C.; Karlsson, C.; Abrahamsson, B., Oral biopharmaceutics tools - Time for a new initiative - An introduction to the IMI project OrBiTo. Eur J Pharm Sci 2013.

Perspicace, E. Giorgio, A.  Carotti, A.  Marchais-Oberwinkler, S. Hartmann, R.W. Novel N-methylsulfonamide and Retro-N-methylsulfonamide Derivatives as 17b-Hydroxysteroid Dehydrogenase Type 2 (17b-HSD2) Inhibitors with Good ADME-Related Physicochemical Parameters. Eur J Med Chem, 2013, 69, 201-215

Takács-Novák, K., Deák, K Béni, S., Völgyi, G. Physico-chemical Profiling of the ACE-inhibitor Lisinopril: Acidbase Properties. ADMET & DMPK 1(2) (2013) 6-16.

Shoghi E, Fuguet E, Bosch E, Ràfols C. Solubility-pH Profiles of some Acidic, Basic and Amphoteric Drugs. Eur J Pharm Sci. 2013, 48, 291-300.

Fetherston S.M, Geer L, Veazey R.S, Goldman L, Murphy D.J, Ketas T.J, Klasse P.J, Blois S, La Colla P, Moore J.P, Malcolm R.K., Partial Protection Against Multiple RT-SHIV162P3 Vaginal Challenge of Rhesus Macaques by a Silicone Elastomer Vaginal Ring Releasing the NNRTI MC1220. J Antimicrob Chemother. 2013, 68(2), 394-403.

* Hsieh, Y. L.; Ilevbare, G. A.; Van Eerdenbrugh, B.; Box, K. J.; Sanchez-Felix, M. V.; Taylor, L. S., pH-Induced Precipitation Behavior of Weakly Basic Compounds: Determination of Extent and Duration of Supersaturation Using Potentiometric Titration and Correlation to Solid State Properties. Pharm. Res. 2012, 29 (10), 2738-2753.

* Ràfols, C. Bosch, E. Ruiz R, Box, K. J, Reis, M. Ventura, C. Santos, S. Araújo,M.E. F, Martins. Acidity and Hydrophobicity of Several New Potential Antitubercular Drugs: Isoniazid and Benzimidazole Derivatives.  J. Chem. Eng. Data, 2012, 57 (2), 330–338

Schmidt, E.; Dooley, N.; Ford, S. J.; Elliott, M.; Halbert, G. W., Physicochemical investigation of the influence of saccharide-based parenteral formulation excipients on l-p-boronphenylalanine solubilisation for boron neutron capture therapy. J. Pharm. Sci. 2012, 101 (1), 223-23

Ballatore, C.; Soper, J. H.; Piscitelli, F.; James, M.; Huang, L.; Atasoylu, O.; Huryn, D. M.; Trojanowski, J. Q.; Lee, V. M.; Brunden, K. R.; Smith, A. B., Cyclopentane-1,3-dione: A Novel Isostere for the Carboxylic Acid Functional Group. Application to the Design of Potent Thromboxane (A2) Receptor Antagonists. J Med Chem 2011, 54 (19), 6969-83.

* Gravestock, T. B., K. Comer, J. Frake, E. Judge, S. Ruiz, R. , The ‘‘GI dissolution’’ method: a low volume, in vitro apparatus for assessing the dissolution/precipitation behaviour of an active pharmaceutical ingredient under biorelevant conditions. Anal. Methods 2011, 3, 560-567.

* Völgyi, G.; Baka, E.; Box, K. J.; Comer, J. E.; Takács-Novák, K., Study of pH-dependent solubility of organic bases. Revisit of Henderson-Hasselbalch relationship. Anal Chim Acta 2010, 673 (1), 40-46.

* Comer, J., Supersaturation effects in drug development. Chimica Oggi 2010, 28 (5), X-XIII.

Lammerts van Bueren, A.; Popat, S. D.; Lin, C. H.; Davies, G. J., Structural and thermodynamic analyses of alpha-L-fucosidase inhibitors. Chembiochem 2010, 11 (14), 1971-4.

* Box, K. Comer, J. E. Gravestock, T. Stuart, M. New ideas about the solubility of drugs. Chemistry and Biodiversity, 2009, 6, 1767-1788

* Heikal, A. Box, K. Rothnie, A. Storm, J. Callaghan, R. Allen, M. The stabilisation of purified, reconstituted P-glycoprotein by freeze drying with disaccharides. Cryobiology, Volume 58, Issue 1, February 2009, 37-44

* Box, K J. Comer, J E A. Using measured pKa, LogP and solubility to investigate supersaturation and predict BCS class. Current Drug Metabolism, 2008, 9(9), 869-878

* Box, K J. Donkor, R E. Jupp, P A. Leader, I P. Trew, D F. Turner, C H. The chemistry of multi-protic drugs Part 1: A potentiometric, multi-wavelength UV and NMR pH titrimetric study of the micro-speciation of SKI-606. J. Pharm. Biomed. Anal. 2008, 47(2), 303-311.

* Study of equilibrium solubility measurement by saturation shake-flask method using hydrochlorothiazide as a model compound. Baka, E. Comer, J E A. Takács-Novák, K. J. Pharm. Biomed. Anal. 2008 46 335-341

Llinàs, A. Glen, R C. Goodman, J M. Solubility challenge: can you predict solubilities of 32 molecules using a database of 100 reliable measurements? J. Chem. Inf. Model. 2008, 48(7), 1289-1303

Llinàs, A. Burley, J C. Prior, T J. Glen, R C. Goodman, J M. Concomitant hydrate polymorphism in the precipitation of sparfloxacin from aqueous solution. Crystal Growth and Design, 2008, 8(1), 114-118

* Llinàs, A. Box, K J. Burley, J C. Glen, R C. Goodman, J M. A new method for the reproducible generation of polymorphs: two forms of sulindac with very different solubilities. J. Applied Crystallography, 2007, 40(2), 379-381

* Llinàs, A. Burley, J C. Box, K J. Glen, R C. Goodman, J M. Diclofenac Solubility: Independent Determination of the Intrinsic Solubility of Three Crystal Forms. J. Med. Chem.; 2007, 50 (5), 979-983

* Box, K J. Völgyi, G. Ruiz, R. Comer, J E. Takács-Novák, K. Bosch, E. Ràfols, C. Rosés, M. Physicochemical Properties of a New Multicomponent Cosolvent System for the pKa Determination of Poorly Soluble Pharmaceutical Compounds. Helv. Chim. Acta, 2007, 90(8), 1538-1553.

* Völgyi, G. Ruiz, R. Box, K. Comer, J. Bosch, E. Takács-Novák, K. Potentiometric and spectrophotometric pKa determination of water-insoluble compounds: Validation study in a new cosolvent system. Anal. Chim. Acta 2007, 583(2), 418-428

* Sköld, C. Winiwarter, S. Johan Wernevik, J. Bergström, F. Engström, L. Allen, R. Box, K. Comer, J. Mole, J. Hallberg, A. Lennernäs, H. Lundstedt, T. Ungell, A-L. Karlén, A. Presentation of a Structurally Diverse and Commercially Available Drug Data Set for Correlation and Benchmarking Studies. J. Med. Chem. 2006, 49(23), 6660-6671

* Box, K J. Völgyi, G. Baka, E. Stuart, M. Takács-Novák, K. Comer, J E A. Equilibrium vs. kinetic measurements of aqueous solubility, and the ability of compounds to supersaturate in solution - a validation study. J. Pharm. Sci. 2006, 95(6), 1298-1307

* Comer, J. Ionization Constants and Ionization profiles. In Comprehensive Medicinal Chemistry II, editors Triggle, D J. Taylor, J B. Elsevier, Oxford, 2006. Volume 5, pp. 357-397.

* Box, K. Comer, J. Huque, F. Correlations between PAMPA permeability and log P. In Pharmacokinetic profiling in drug research: biological, physicochemical and computational strategies, editors Testa, B. Krämer, S D. Wunderli- Allenspach, H. Folkers, G. Wiley-VCH (Weinhem), 2006 pp 243-257

Mandic, Z. Gabelica, V. Ionization, Lipophilicity and solubility properties of repaglinide. J Pharm. Biomed. Anal. 2006, 41, 866-871.

*Gocan, S. Cimpan, G. Comer, J. Lipophilicity Measurements by Liquid Chromatography. Adv.Chromat. 2006, 44, 79-176.

* Stuart, M. Box, K. Chasing equilibrium: measuring the intrinsic solubility of weak acids and bases. Anal. Chem. 2005 (77(4)) pp 983-990

Sipila, J. Nurmi, H. Kaukonen, A M. Hirvonen, J. Taskinen, J. Yli-Kauhaluoma, J. A modification of the Hammett equation for predicting ionization constants of p-vinyl phenols. Eur. J. Pharm. Sci 2005, 25, 417-425.

* Huque, F T T. Box, K. Platts, J A. Comer, J. Permeability through DOPC/dodecane membranes: measurement and LFER modelling. Eur. J. Pharm. Sci. 2004, 23(3), 223-232

*Comer, J.E.A. High throughput measurement of logD and pKa. In Drug Bioavailability. Estimation of Solubility, Permeability and Bioavailability, eds. Artursson, P. Lennernas, H van de Waterbeemd, H. Methods and Principles in Medicinal Chemistry 18. 2003, pp 21-45 Wiley-VCH (Weinheim)

*Comer, T. Box, K. High Throughput measurement of drug pKa values for ADME screening. J. Assoc. Lab. Autom. 2003, 8(1), 55-59

*Box, K. Bevan, C. Comer, J. Hill, A. Allen, R. Reynolds, D. High Throughput Measurement of pKa values in a mixed-buffer linear pH gradient system. Anal. Chem. 2003 (75(4)) pp 883-892

Clarke, E.D. Delaney, J.S. Physical and molecular properties of agrochemicals: an analysis of screen inputs, hits, leads and products. Chimia (Aarau), 2003 (57) pp 731-734

* Ruiz, R. Ràfols, C. Rosés, M. Bosch, E. A potentially simpler approach to measure aqueous pKa of insoluble basic drugs containing amino groups. J. Pharm. Sci. 2003 (92(7)) pp 1473-1481

Warhurst, D C. Steele, J C. Adagu, I S. Craig, J C. Cullander, C. Hydroxychloroquine is much less active than chloroquine against chloroquine-resistant Plasmodium falciparum, in agreement with its physicochemical properties. J. Antimicrob. Chemother. 2003, 52(2), 188-193.

Hansen, M. Potschka, H. Brandt, C. Löscher, W. Dannhardt, G. Hydantoin-Substituted 4,6-Dichloroindole-2- carboxylic Acids as Ligands with High Affinity for the Glycine Binding Site of the NMDA Receptor. J. Med. Chem. 2003, 46, 64-73

Oelschläger H.; Wange J.; Letsch J.; Seeling A., New findings on the synthesis of the centrally acting muscle relaxant chlormezanone and its resolution of a gram scale using a Chiralcel OD column. Pharmazie 2003, 58(2):95-8

*Abraham, M.H. Ibrahim, A. Zissimos, A M. Zhao, Y.H. Comer, J. Reynolds, D P. Application of hydrogen bonding calculations in property based drug design. Drug Discov. Today. 2002, 7(20), 1056-106

Nielsen, C.U. Supuran, C T. Scozzafava, A. Frokjaer, S. Steffansen, B. Brodin, B. Transport characteristics of L-carnosine and the anticancer derivative 4-toluensulfonylureido-carnosine.  2002 (19(9)) pp 1337-1344 Pharm. Res.

* B.A. Hendriksen, M.V. Sanchez-Felix, K.Y. Tam, Spectroscopy Letters 2002, 35(1), 9-19. A new multi-wavelength spectrophotometric method for the determination of the molar absorption coefficients of ionisable drugs.

* A.M. Zissimos, M.H. Abraham, M.C. Barker, K.J. Box, K.Y. Tam, Journal of the Chemical Society, Perkin Transactions 2 2002 1-9. Calculation of Abraham Descriptors from solvent-water partition coefficients in four different systems; evaluation of different methods of calculation.

Nielsen CU.; Supuran CT.; Scozzafava A.; Frokjaer S.; Steffansen B.; Brodin B., Transport characteristics of L-carnosine and the anticancer derivative 4-toluenesulfonylureido-carnosine in a human epithelial cell line. Pharm Res. 2002, 19(9):1337-44

*J. Comer, K.Y. Tam in: B. Testa, H. van de Waterbeemd, G. Folkers, R. Guy (Eds.), Pharmacokinetic Optimization in Drug Research: Biological, Physicochemical and Computational Strategies. VHCA, Zurich 2001, 275-304; Lipophilicity Profiles: Theory and Measurement.

E H. Kerns, J. Pharm. Sci. 2001, 90(11), 1838-1858; High throughput physicochemical profiling for drug discovery.

Y.H. Zhao, J. Le, M.H. Abraham, A. Hersey, P.J.J. Eddershaw, C.N. Luscombe, D. Boutina, G. Beck, B. Sherborne, I. Cooper, J.A. Platts, J. Pharm. Sci. 2001, (90(6)), 749-784; Evaluation of human intestinal absorption data and subsequent derivation of a quantitative structure-activity relationship (QSAR) with the Abraham descriptors.

G.P. van Balen, G. Caron, G. Ermondi, A. Pagliara, T. Grandi, G. Bouchard, R. Fruttero, P-A. Carrupt, B. Testa, Pharm. Res. 2001, (18(5)), 694-701; Lipophilicity behaviour of the zwitterionic antihistamine cetirizine in phospatidylcholine liposomes/water systems.

* K.Y. Tam, L. Quéré, Analytical Sciences 2001, (17) pp 1203-1208; Multiwavelength Spectrophotometric Resolution of the Micro-Equilibria of Cetirizine.

* K. Takacs-Novak, K.Y. Tam, Anal. Chim. Acta 2001, 434, 157-167; Multiwavelength Spectrophotometric Determination of Acid Dissociation Constants: A Validation Study.

* K.Y. Tam, Mikrochim. Acta 2001, 136, 91-97; Multiwavelength Spectrophotometric Resolution of the Micro- equilibria of a Triprotic Amphoteric Drug: Methacycline.

*K.J. Box, JEA. Comer, P. Hosking, K.Y. Tam, L. Trowbridge, A. Hill in: G.K. Dixon, J.S. Major, M.J. Rice (Eds.), High Throughput Screening: The Next Generation: BIOS Scientific Publishers Ltd., Oxford 2000, pp 67-74; Rapid Physicochemical Profiling as an Aid to Drug Candidate Selection.

V. Gobry, G. Bouchard, P A. Carrupt, B. Testa, H.H. Girault, Helv. Chim. Acta 2000, (83(7)), 1465-1474; Physicochemical characterization of sildenafil: Ionization, lipophilicity behaviour, and ionic-partition diagram studied by two-phase titration and electrochemistry.

* K. Takacs-Novak, K.Y. Tam, J. Pharm. Biomed, Anal. 2000, 21, 1171-1182; Multiwavelength spectrophotometric determination of acid dissociation constants Part V. Tautomerization microcontstants.

* K.Y. Tam, Analytical Letters, 2000, 33, 145-161; Multiwavelength spectrophotometric determination of acid dissociation constants Part VI. Deconvolution of binary mixtures of ionizable compounds.

* K. Tackacs-Novak, K.Y. Tam, Spectra Analyse 2000, 213(MARS-AVRIL), 33-5; Multiwavelength Spectrophotometric pKa Determination. Resolution of Multi-Protic Ionization Systems.

*Giulia Caron, Guillaume Steyaert, Alessandra Pagliara, Frédéric Reymond, Patrizia Crivori, Patrick Gaillard, Pierre-Alain Carrupt, Alex Avdeef, John Comer, Karl J. Box, Hubert H. Girault and Bernard Testa, Helvetica Chimica Acta, 1999, 82, 1211-1222. Structure-lipophilicity relationships of neutral and protonated-blockers, part I: intra and intermolecular effects in isotropic solvent systems.

*K.Y. Tam, Computers & Chemistry, 1999, 23(5), 415-419. BUFMAKE: a computer program to calculate the compositions of buffers of defined buffer capacity and ionic strength for ultra-violet spectrophotometry.

Franke, U. Munk, A. Wiese, M. Ionization constants and distribution coefficients of phenothiazines and calcium channel antagonists determined by a pH-metric method and correlation with calculated partition coefficients. J. Pharm. Sci. 1999, 88(1), 89-95

K. Balon, B.U. Riebesehl, and B.W. Müller, Pharmaceutical Research, 1999,16 (6), 890-896. Drug liposome partitioning as a tool for the prediction of Human passive intestinal absorption.

I.L. Megson, S. Morton, I.R. Greig, F.A. Mazzei, A.R. Butler, A. Caron, R. Fruttero, D.J. Webb; Br. J. Pharmacol. 1999, 126, 639-48; N-substituted analogues of S-nitroso-N-acetypenicillamine: chemical stability and prolonged nitric oxide mediated vasodilation in isolated rat femoral arteries.

K. Balon, B.U. Riebesehl, B.W. Müller; J. Pharmaceut. Sci., 1999, 88 (8), 802-806; Determination of liposome partitioning of ionizable drugs by titration.

* K. Y. Tam, K. Takacs-Novak; Pharm. Res., 1999, 16, 374-381; Multiwavelength spectrophotometric determination of acid dissociation constants Part II. First derivative vs. target factor analysis.

* R.C. Mitchell, C.J. Salter, K.Y. Tam; J. Pharm. Biomed. Anal., 1999, 20, 289-295; Multiwavelength spectrophotometric determination of acid dissociation constants Part III. Resolution of multi-protic ionization systems.

* M. Hadley, W. Patterson, K.Y. Tam; Talanta, 1999. 49, 539-546; Multiwavelength spectrophotometric determination of acid dissociation constants. Part IV. Water-insoluble pyridine derivatives.

* A. Avdeef, K.J. Box, J.E.A. Comer, M. Gilges, M. Hadley, C. Hibbert, W. Patterson and K.Y. Tam, J. Pharm. Biomed. Anal., 1999, 20, 631-641. pH-metric logP 11. pKa determination of water-insoluble drugs in organic solvent- water mixtures.

* R.I. Allen, K.J. Box, J.E.A. Comer, C. Peake and K.Y. Tam; J. Pharm. Biomed. Anal., 1998, 17, 699-712; Multiwavelength spectrophotometric determination of acid dissociation constants of ionisable drugs.

S.D. Kramer, J.C. Gautier, P. Saudemon; Pharm. Res. 1998, 15(8), 1310-1313; Considerations on the potentiometric logP determination.

S. Winiwater, N.M. Bonham, F. Ax, A. Hallberg, H. Lennernas, A. Karlen. J.Med. Chem. 1998, 41(25), 4939-4949. Correlation of human jejunal permeability (in vivo) of drugs with experimentally and theoretically derived parameters. A multivariate data analysis approach.

R. Fruttero, G. Caron, E. Fornatto, D. Boschi, G. Ermondi, A. Gasco; Pharm. Res. 1998, 15(9), 1407-1413; Mechanisms of liposomes/water partitioning pf (p-methylbenzyl) alkylamines.

* A. Avdeef, K.J. Box, J.E.A. Comer, C. Hibbert and K.Y. Tam, Pharmaceutical Research, 1998, 15, 209-215; pH- metric logP 10. Determination of vesicle membrane-water partition coefficients of ionisable drugs.

*K. Takács-Novák, K.J. Box and A. Avdeef, Int. J. Pharm. 1997, 151, 235-248. Potentiometric pKa determination of water-insoluble compounds. Validation study in methanol/water mixtures.

*J.E.A. Comer and C. Hibbert, J. Automatic Chem., 1997, 19(6), 213-224. pH electrode performance under automated management conditions.

G. Caron, P. Gaillard, P-A. Carrupt and B. Testa, Helv. Chim. Acta, 1997, 80, 449-462. Lipophilicity behaviour of model and medicinal compounds containing a sulfide, sulfoxide, or sulfone moiety.

J.W. McFarland, C.M. Berger. S.A. Froshauer, S.F. Hayashi, S.J. Hecker, B.H. Jaynes, M.R. Jefson, B.J. Kamicker, C.A. Lipinski, K.M. Lundy, C.P. Reese and C.B. Vu, J. Med. Chem. 1997, 40, 1340-1346; Quantitative structure-activities among macrolide antibacterial agents: in vitro and in vivo potency against Pasturella Multicoda.

J.L. Castro, H.B. Broughton, M.G.N. Russell, D. Rathbone, A.P. Watt, R.G. Ball, K.L. Chapman, S. Patel, A.J. Smith, G.R. Marshall, V.G. Matassa, J.Med. Chem., 1997, 40(16), 2491-2501. 5-(piperidin-2-yl)- and 5-(homopiperidin-2-yl)-1, 4-benzodiazepines: High-affinity, basic ligands for the cholecystokinin-B receptor.

L.G. Herbette, M. Vecchiarelli, A. Leonardi, J. Cardiovasc. Pharmacol. 1997, 29 (Suppl. 1), S19-S24. Lercanidipine: short plasma half-life, long duration of action.

A. Pagliara, P.A. Carrupt, G. Caron, P. Gaillard, B. Testa; Chem. Rev. 1997, 97(8), 3385-3400; Lipophilicity profiles of ampholytes.

Takácsné Novák K., Practical aspects of partition measurements according to GLP rules. Acta Pharm Hung. 1997, 67(5):179-91.

K. Chamberlain, A.Evans and R.H. Bromilow, Pesticide Science, 1996, 47, 265-271. 1-octanol/water partition coefficient (Kow) amd pKa for ionizable pesticides measured by a pH-metric method.

K. Balon, B.W. Mueller and B.U. Riebesehl, Lipohilicity profiles of drugs by titration, poster presented at EUFEPS Congress, Edinburgh, UK, September 1996.

G. Caron, A. Pagliara, P. Gaillard, P-A Carrupt and B. Testa, Helv. Chim. Acta., 1996, 79, 1683-1695. Ionization and Partitioning Profiles of Zwitterions: The Case of the Anti-Inflammatory Drug Azapropazone.

* A. Avdeef, D.A. Barrett, P.N. Shaw, R.D. Knaggs and S.S.Davis; J.Med.Chem. 1996, 39, 4377-4381. pH-metric logP7. Octanol-,chloroform- and propylene glycol dipelargonate-water partitioning of morphine-6-glucuronide and other related opiates.

* A. Avdeef, pH-metric logP8. In V. Pliska, B. Testa and H. van de Waterbeemd (Eds.), Method and principles in medicinal chemistry, Vol. 4, VCH Publishers, Weinheim, Germany, 1996, pp. 109-139. Assessment of distribution- pH profiles.

* K. Takács-Novák and A. Avdeef, J. Pharm. Biomed. Anal. 1996, 14, 1405-1413; pH-metric logP.9. Interlaboratory study of logP determination by shake-flask and potentiometric methods.

*J.E.A. Comer, A. Avdeef and K.J. Box, American Laboratory, 1995, 4, 36C-36I; Limits for Successful Measurement of pKa and logP by pH-Metric Titration.

*J. Comer, K. Chamberlain and A. Evans, SAR and QSAR in Environmental Research, 1995, 3, 307-313. Validation of pH-Metric Technique for Measurement of pKa and logPow of Ionizable Herbicides.

H. Karajiannis and H. van de Waterbeemd, Pharmaceutica Acta Helvetia, 1995, 67-77. The prediction of the lipophilicity of peptidomimetics. A comparison between experimental and theoretical lipophilicty values of renin inhibitors and their building blocks.

P.H. Smith, K. Chamberlain, J.M. Sugars and R.H. Bromilow, Pesticide Science, 1995, 44, 219-224. Fungicidal activity of N-(2-cyano-2-methoxiaminoacetyl) amino acids and their derivatives.

H. de Ruiter, K. R.Straatman and E. Meinen, J. Agricultural and Food Chemistry, 1995, 43, 3093-3097. Influence of two fatty amine surfactants on foliar absorption, translocation and efficacy of 2,4-D triethanolamine salt.

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