Structure-activity relationship analysis

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. 

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. 

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]. 

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