Structure-pharmacokinetics 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. 

Toon, S., Rowland, M., Structure-pharmacokinetic relationships among the barbiturates in the rat, J. Pharmacol. Exp. Ther. 1983, 225, 752-763. 

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. 

Ouantitative Structure-Activity Relationship Ouantitative Structure-Biodegradability Relationship Ouantitative Structure-Pharmacokinetic Relationship Ouantitative Structure-Property Relationship Multiple correlation coefficient and its square Relative Binding Affinity... 

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. 

Shaffer, J.E., Adkison, K.K., Halm, K., Hedeen, K. and Berman, J. (1999) Use of N-in-One dosing to create an in vivo pharmacokinetics database for use in developing structure-pharmacokinetic relationships. Journal of Pharmaceutical Sciences, 88, 313-318. 

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. 

Table 1 Pharmacokinetic Data for Representative Compounds Used in Developing a Structure-Pharmacokinetic Relationship...

Aside from investigating structure/pharmacokinetic relationships, cassette dosing can also be used as a high-throughput screen for diverse compounds. These compounds are passed through one or more preliminary screens, such as in vitro efficacy, permeability (Chap. 8), or metabolic screening (Chap. 9). These... 

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

J Vora, C Lathia, S Przybranowski, J Hollembaek, J Blankley, D Leonard, J Kalten-bronn, J Sebolt-Leopold, R Feng, W Li, and W Leopold. Application of neural networks in development of structure-pharmacokinetic relationships. PharmSci 1 S520, 1998. 

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. 

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