Relationships analyses

Ekins S, Bravi G, Binkley S, Gillespie JS, Ring BJ, Wikel JH, et al. Three and four dimensional-quantitative structure activity relationship analyses of CYP3A4 inhibitors. J Pharmacol Exp Ther 1999 290 429-38. 

Schon U, Antel J, Bruckner, Messinger J. Synthesis, pharmacological characterization, and quantitative structure-activity relationship analyses of 3,7,9,9-tetraalkylbispidines derivatives with specific bradycardic activity. J Med Chem 1998 41 318-31. 

As with donor particles, in order to resolve the posed problem it is initially necessary to prove experimentally a rigorous validity relationships derived in above domain of parameters (pressure and temperature) based on substantially wide number of experimental results. It is known that when preparing such experiments it is recommended to avoid various reefs which may provoke an experimentalist to take wrong assumptions for real, or to hide from a theorist, for example, simple functions in relationships analysed. Pioneering experiments conducted with acceptors involved such active particles as molecular oxygen which on the one hand possesses strong acceptor properties, and on the other is a fairly widespread and chemically sufficiently stable element. 

Boehm, M., Stuerzebecher, J., and Klebe, G. Three-dimensional quantitative structure-activity relationship analyses using comparative molecular field analysis and comparative molecular similarity indices analysis to elucidate selectivity differences of inhibitors binding to trypsin, thrombin, and factor Xa. /. Med. Chem. 1999, 42, 458-477. 

M., Weighton, S.A., and Wikel, J.H. Three-dimensional quantitative structure activity relationship analyses of substrates for CYP2B6./. Pharm. Exp. Ther. 1999, 288, 21-29. 

Ekins, S., Bravi, G., Binkley, S., et al. (1999) Three- and four-dimensional quantitative structure activity relationship analyses of cytochrome P-450 3A4 inhibitors. J. Pharmacol. Exp. Ther. 290, 429-438. 

Biegel, A., Gebauer, S., Hartrodt, B., Brandsch, M., Neubert, K and Thondorf, 1. (2005) Three-dimensional quantitative structure-activity relationship analyses of beta-lactam antibiotics and tripeptides as substrates of the mammalian H-E/peptide cotransporter PEPTl.Journal of Medicinal Chemistry, 48, 4410-4419. 

For years, we have been studying QSAR (quantitative structure-activity relationship) analyses of pesticides and other bioactive compounds. In many examples, we have found a decisive role of the steric effect in determining the activity variation. In this chapter, applications of various steric constants such as E E°, Vw and STERIMOL parameters to QSAR studies mostly from our own laboratory are reviewed. 

In silico models (or expert systems ) have also been developed. These are computer software-based structure-activity relationship and quantitative structure-activity relationship analyses of data libraries of acute toxicity data developed for use in evaluating and predicting the acute oral and inhalation toxicity potential of a chemical or drug. 

Abraham MH, Martins F. Human skin permeation and partition General linear free-energy relationship analyses. J Pharm Sci 2004 93 1508-23. 

Altomare, C., Carrupt, P.-A., Gaillard, P., ElTayar, N., Testa, B. and Carotti, A. (1992) Quantitative structure-metabolism relationship analyses of MAO-mediated toxication of l-methyl-4-phenyl-... 

Identification of Molecular Target According to the structure-activity relationship analyses, it was speculated that pironetin binds to tubulin covalently by Michael addition via its a,P-unsaturated 8-lactone [6], The biotinylated pironetin... 

Several authors attempted to develop new and more effective compounds related chemically to diflubenzuron. Early quantitative structure-activity relationship analyses seemed to show that while the aniline moiety can be varied within wide limits, the benzoyl moiety is stringent in this respect and the 2,6-dihalogen substitution was thought to be indispensable for activity. The most active benzoylureas were those containing a 2, ifluorobenzoyl moiety combined with a... 

For an example, see Wang, R.B., et ai. Structure-activity relationship Analyses of p-glycoprotein substrates and inhibitors. J. Clin. Pharm. Ther. 2003, 28, 203-228. 

The lipophilic carboxylic acid structure of this compound prompted development of further follow-on compounds designed for oral administration. Initial structure-activity relationship analyses led the researchers to the design of an indole-containing lead compound 20 [15]. 

Following appropriate discussion of the study s limitations, the authors concluded that results from a QTc-concentration relationship analysis and those from the traditional ECH E14 analysis appear to be strongly concordant as long as the data collected and used in the QTc-concentration relationship analyses are of the same quality as those collected and used in ICH E14-guided analyses. 

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