Sirius Bibliography

Papers mentioning CheqSol

Sol 161 Box, K. Comer, J. E. Gravestock, T. Stuart, M. New ideas about the solubility of drugs..Chemistry and Biodiversity, 2009, 6, 1767-1788

Sol 159 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

Sol 158 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

Sol 160 Box, K J. Comer, J E. Using Measured pK(a), LogP and Solubility to Investigate Supersaturation and Predict BCS Class. Curr. Drug Metab., 2008, 9(9), 868-878

Sol 159 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

Sol 158 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

Sol 154 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

Sol 153 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

OS23 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

Sol 110 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

Sol 83 Stuart, M. Box, K. Chasing equilibrium: measuring the intrinsic solubility of weak acids and bases. Anal. Chem. 2005 (77(4)) pp 983-990

Papers with Sirius authors

PGP1 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

OS27 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

OS26 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.

Sol 157 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

M125 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.

OS25 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

LP332 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.

LP333 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

LP334 Gocan, S. Cimpan, G. Comer, J. Lipophilicity Measurements by Liquid Chromatography. Adv.Chromat. 2006, 44, 79-176.

Pe13. 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

LP265. 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)

OS21. Comer, T. Box, K. High Throughput measurement of drug pKa values for ADME screening. J. Assoc. Lab. Autom. 2003, 8(1), 55-59

OS20. 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

MHA291. 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

OS12. 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.

OS11. 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

OS10. 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.

OS16. 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.

OS8. 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.

OS9. J.E.A. Comer and C. Hibbert, J. Automatic Chem., 1997, 19(6), 213-224. pH electrode performance under automated management conditions.

OS5. 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.

OS6. Abridged version of OS5 in International Laboratory News, 1994, 12, 22.

OS7. 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.

OS4. J.E.A. Comer, Chemistry in Britain, 1994, 30, 983-986, The Acid Test; ionization and lipophilicity of drugs; influence on biological activity.

OS3. A. Avdeef and J.E.A. Comer in: C.G. Wermuth (Ed.), QSAR and Molecular Modelling, ESCOM Science Publishers BV: Leiden, 1993,pp. 386, 387; Measurement of pKa and logP of Water-Insoluble Substances by Potentiometric Titration.

OS1. A. Avdeef and A.R. Chemotti, J. Chem. Soc. Dalton Trans. 1991, 1189-94; Cadmium binding by biological ligands 4.

OS2. A.Avdeef in: C. Silipo and A. Vittoria (Eds.), QSAR: Rational Approaches to the Design of Bioactive Compounds, Elsevier: Amsterdam, 1991, pp. 119-122; Fast Simultaneous Determination of logP and pKa by Potentiometry: para- Alkoxyphenol Series (Methoxy to Pentoxy)

Papers mentioning use of Sirius products

Sol 158 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

S183 Mandic, Z. Gabelica, V.Ionization, Lipophilicity and solubility properties of repaglinide. J Pharm. Biomed. Anal. 2006, 41, 866-871.

LP335 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.

SP24. 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

LP279. 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

LP328 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.

LP272. 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

LP284. 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.

Med8. E H. Kerns, J. Pharm. Sci. 2001, 90(11), 1838-1858; High throughput physicochemical profiling for drug discovery.

L73. 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.

MHA45. 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.

LP220 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.

LP233 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

SP11. 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.

SP16. 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.

SP18. 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.

SP13. S.D. Kramer, J.C. Gautier, P. Saudemon; Pharm. Res. 1998, 15(8), 1310-1313; Considerations on the potentiometric logP determination.

SP15. 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.

SP17. 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.

SP9. 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.

SP7. 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.

B4. 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.

SP10. 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.

SP14. A. Pagliara, P.A. Carrupt, G. Caron, P. Gaillard, B. Testa; Chem. Rev. 1997, 97(8), 3385-3400; Lipophilicity profiles of ampholytes.

SP5. 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.

SP6. K. Balon, B.W. Mueller and B.U. Riebesehl, 'Lipohilicity profiles of drugs by titration', poster presented at EUFEPS Congress, Edinburgh, UK, September 1996.

SP8. 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.

SP1. 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.

SP2. 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.

SP3. 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.

SP4. L.G. Herbette, M. Vecchiarelli and G. Trumlitz, 1995, NSAID mechanism of action: membrane interactions in the role of intracellular pharmacokinetics. Eds. Vane, Botting, Botting, 85-102.

Multiwavelength spectrophotometric pKa series

MS172. 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.

OS19. 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.

MS10. K.Y. Tam, L. Quéré, Analytical Sciences 2001, (17)pp 1203-1208; Multiwavelength Spectrophotometric Resolution of the Micro-Equilibria of Cetirizine.

MS7. K. Takacs-Novak, K.Y. Tam, Anal. Chim. Acta 2001, 434, 157-167; Multiwavelength Spectrophotometric Determination of Acid Dissociation Constants: A Validation Study.

MS8. K.Y. Tam, Mikrochim. Acta 2001, 136, 91-97; Multiwavelength Spectrophotometric Resolution of the Micro- equilibria of a Triprotic Amphoteric Drug: Methacycline

MS5. 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.

MS6. 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.

MS9. K. Tackacs-Novak, K.Y. Tam, Spectra Analyse 2000, 213(MARS-AVRIL), 33-5; Multiwavelength Spectrophotometric pKa Determination. Resolution of Multi-Protic Ionization Systems.

MS2. 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.

MS3. 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.

MS4. 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.

MS1. 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 ionizable drugs.

pH-metric logP series

PL11. 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.

PL10. 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.

PL7. 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.

PL8. 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.

PL9. 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.

PL6. A. Avdeef, K.J. Box, K. Tackács-Novák; J. Pharmaceut. Sci. 1995, 84, 523-529. pH-metric logP. 6. Effects of Sodium, Potassium and N-CH3-D-Glucamine on the Octanol-Water Partioning of Prostaglandins E1 and E2.

PL4. B. Slater, A. McCormack, A.Avdeef and J.E.A. Comer; J. Pharmaceut. Sci. 1994, 83, 1280-1283; pH-Metric logP. 4. Comparison of Partition Coefficients Determined by Shake-Flask, HPLC, and Potentiometric Methods.

PL5. K. Takács-Novák, A. Avdeef, K.J. Box, B. Podyani and G. Szasz; J. Pharm. Biomed. Anal. 1994, 12, 1369-1377; pH-Metric logP.5.Determination of Protonation Macro- and Micro-Constants and Octanol/Water Partition Coefficient of the Anti-Inflammatory Drug Niflumic

PL2. A. Avdeef, J. Pharmaceut. Sci. 1993, 82, 183-190; pH-Metric logP.2. Refinement of Partition Coefficients and Ionization Constants of Multiprotic Substances.

PL3. A. Avdeef, J.E.A. Comer and S.J. Thomson, Anal. Chem. 1993, 65, 42-49; pH-Metric logP.3. Glass Electrode Calibration in Methanol-Water, Applied to pKa Determination of Water-Insoluble Substances.

PL1. A. Avdeef, Quant. Struct. Act. Relat. 1992, 11, 510-517. pH-metric logP.1. Difference Plots for Determining Ion-Pair Octanol-Water Partition Coefficients of Multiprotic Substances.