Quantitative structure-pharmacokinetic relationships

One example of such constructive cross talk can be found in the growing literature on quantitative structure-pharmacokinetic relationships (QSPKR). Reports on how to predict pharmacokinetics from molecular information, or how to link pharmacokinetic parameters with molecular features, have appeared in both the pharmacokinetic [61] and the toxicological [62] literature. Others are extending this to pharmacodynamics as well [63], and the approaches look promising. 

Van der Graaf PH, Nilsson J, Van Schaick EA, Danhof M. Multivariate quantitative structure-pharmacokinetic relationships (QSPKR) analysis of adenosine A1 receptor agonists in rat. J Pharm Sci 1999 88 306-12. 

Fouchecourt MO, Beliveau M, Krishnan K. Quantitative structure-pharmacokinetic relationship modelling. Sci Total Environ 2001 274 125-35. 

Blakey GE, Nestorov lA, Arundel PA, Aarons LJ, Rowland M. Quantitative structure-pharmacokinetics relationships I. Development of a whole-body physiologically based model to characterize changes in pharmacokinetics across a homologous series of barbiturates in the rat. J Pharmacokinet Biopharm 1997 Jun 25(3) 277-312. Erratum in J Pharmacokinet Biopharm 1998 Feb 26(l) 131. 

Physiologically based pharmacokinetic models provide a format to analyze relationships between model parameters and physicochemical properties for a series of drug analogues. Quantitative structure-pharmacokinetic relationships based on PB-PK model parameters have been pursued [12,13] and may ultimately prove useful in the drug development process. In this venue, such relationships, through predictions of tissue distribution, could expedite drug design and discovery. 

Yap CW, Chen YZ (2005) Quantitative Structure-Pharmacokinetic Relationships for drug distribution properties by using general regression neural network. J Pharm Sci 94 153-168. 

Hasegawa, K., Shindoh, H., Shiratori, Y., Ohtsuka, T., Aoki, Y., Ichihara, S., Horii, L, and Shimma, N. Cassette dosing approach and quantitative structure-pharmacokinetic relationship study of antifungal N-myristoyl-transferaseinhibitors./. Chem. Inf. Comput. Sci. 2002, 42, 968—975. 

Ghafourian, T, Barzegar-Jalali, M., Hakimha, N. and Cronin, M.T.D. (2004) Quantitative structure-pharmacokinetic relationship modeling apparent volume of distribution. Journal of Pharmacy and Pharmacology, 56, 339-350. 

Herman, R. A. and P. Veng-Pedersen. 1994. Quantitative structure-pharmacokinetic relationships for systemic drug distribution kinetics not con ned to a congeneric sefi harm. Sci83 423-428. 

Schaper, K. J. and J. K. Seydel. 1985. Multivariate methods in quantitative structure-pharmacokinetics relationship analysis. IrQSAR and Strategies in the Design of Bioactive CompquuHted by J. K. Seydel, pp. 173-189. Weinheim, Germany VCH. 

Davis, A.M., Salt, D.W., and Webborn, P.J.H., Induced correlations in the use of unbound/intrinsic pharmacokinetic parameters in quantitative structure pharmacokinetic relationships with lipophilicity, Quant. Struct.-Act. Relat., 19, 574-580, 2000. 

Beliveau M, Krishnan K. 2005. A spreadsheet program for modeling quantitative structure-pharmacokinetic relationships for inhaled volatile organics in humans. SAR QSAR... 

Zhou XF, Shao Q, Coburn RA, Morris ME (2005) Quantitative structure-activity relationship and quantitative structure-pharmacokinetics relationship of 1,4-dihydropyridines and pyridines as multidrug resistance modulators. Pharm Res 22 1989-1996... 

Karalis V, Tsantili-Kakoulidou A, and Macheras P (2003) Quantitative structure-pharmacokinetic relationships for disposition parameters of cephalosporins. European Journal of Pharmaceutical Sciences 20 115-123. 

Yap CW, Li ZR, Chen YZ. Quantitative structure-pharmacokinetic relationships for drug clearance by using statistical learning methods. J Mol Graph Mod 2006 24 383-95. 

Fouchecourt, M.O., Beliveau, M. and Krishnan, K. (2001) Quantitative structure-pharmacokinetic relationship modelling. The Science of the Total Environment, 274 (1—3), 125—135. 

JVS Gobburu, WH Shelver. Quantitative structure-pharmacokinetic relationships (QSPR) of beta blockers derived using neural networks. I Pharm Sci 84 862-865,1995. 

Prediction of biliary excretion in rats and humans using molecular weight and quantitative structure-pharmacokinetic relationships. AAPS J 11 511-525. doi 10.1208/ sl2248-009-9124-l... 

Seydel, J. K. and Schaper, K.-J. Quantitative structure-pharmacokinetic relationships and drug design. Pharmacol. Ther. 15 131-182,1982. 

S. Nestorov, S. T. Hadjitodorov, I. Petrov, and M. Rowland, Empirical versns mechanistic modelling comparison of an artificial nenral network to a mechanistically based model for quantitative structure pharmacokinetic relationships of a homologous series of barbiturates. AAPS Pharm Sci 1 E17 (1999). 

Kaul, S. and Ritschel, W.A. Quantitative structure-pharmacokinetic relationship of a series of sulfonamides in the rat. European Journal of Drug Metabolism and Pharmacokinetics 1990 15 211-217. 

Pharmacokinetics describes the time dependence of transport and distribution of a drug in the different compartments of a biological system, e.g. by rate constants of absorption, blood and tissue levels, and metabolism and elimination rate constants. Quantitative structure-pharmacokinetics relationships [433, 442, 451, 452, 472, 761 — 766] investigate the structural dependence of such parameters within groups of chemically related compounds. 

The most, comprehensive review of quantitative structure-pharmacokinetics relationships [452] tabulates about 100 equations, including absorption, distribution, protein binding, elimination, and metabolism of drugs. Since many of these equations and those included in other reviews e.g. [472, 761]) have been derived before appropriate mathematical models for nonlinear lipophilicity-activity relationships (chapter 4.4) and for the correct consideration of the dissociation and ionization of acids and bases (chapter 4.5, especially eqs. 107—110) were available, some of the older results should be recalculated by using the theoretical models (chapters 4.4 and 4.5) instead of the empirical ones. 

Nestorov I, Aarons 1, Rowland M. 1998. Quantitative structure-pharmacokinetics relationships II. A mechanistically based model to evaluate the relationship between tissue distribution parameters and compound lipophilicity. J Pharmacokinet Biopharm 26 521-545. 

Zhivkova Z, Doytchinova I. 2011. Prediction of steady-state volume of distribution of acidic drugs by quantitative structure-pharmacokinetics relationships. J Pham Sci 103 1253-1266. 

Jones, T. and Taylor., G. 1987. Quantitative structure-pharmacokinetic relationships amongst phenothiazine drugs. Proc. - Eur. Congr. Biopharm. Pharmacokinet. 3rd, 2 181—90. 

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