Quantitative structure-activity relationship pharmacological activities

Z, ] McClarin, T Klein and R Langridge 1985. A Quantitative Structure-Activity Relationship and ecular Graphics Study of Carbonic Anhydrase Inhibitors. Molecular Pharmacology 27 493-498. 

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. 

Octanol/water partition coefficients, Pow, which measure the relative solubilities of solutes in octanol and in water, are widely used as descriptors in quantitative structure-activity relationships (QSAR), for example in pharmacological and toxicological applications.49 Since experimental values of these are not always available, a number of procedures for predicting them have been proposed (see references in Brinck et al.).50... 

Ekins, S., Crumb, W.J., Sarazan, R.D., Wikel, J.H. and Wrighton, S.A. (2002) Three-dimensional quantitative structure-activity relationship for inhibition of human ether-a-go-go-related gene potassium channel. The Journal of Pharmacology and Experimental Therapeutics, 301, 427—434. 

T. (2006) A new strategy of high-speed screening and quantitative structure-activity relationship analysis to evaluate human ATP-binding cassette transporter ABCG2-drug interactions. Journal of Pharmacology... 

Three-dimensional quantitative structure-activity relationship for inhibition of human ether-a-go-go-related gene potassium channel. The Journal of Pharmacology and Experimental Therapeutics, 301, 427-434. 

Partial least squares regression analysis (PLS) has been used to predict intensity of sweet odour in volatile phenols. This is a relatively new multivariate technique, which has been of particular use in the study of quantitative structure-activity relationships. In recent pharmacological and toxicological studies, PLS has been used to predict activity of molecular structures from a set of physico-chemical molecular descriptors. These techniques will aid understanding of natural flavours and the development of synthetic ones. 

Quantitative-structure-activity relationship. A quantitative relationship between a specified activity and the structure of a compound. Usually used in pharmacology, where the activity refers to biological activity but also of use in coordination chemistry. 

With the established synthetic routes in hand, many of the more obvious derivatives have been synthesized in order to obtain a quantitative structure-activity relationship (QSAR) and to maybe enhance the activitiy and pharmacological profile of epothilones. These derivatives also include epothilone E (2e, Scheme 13), which is emphasized because it also is an active natural derivative, hydroxylated at C21. 

Ekins, S., Bravi, G., Ring, B.J., Gillespie, T.A., Gillespie, J.S., Vandenbranden, M., Wrighton, S.A. and Wikel, J.H. (1999). Three-Dimensional Quantitative Structure Activity Relationship Analyses of Substrates for CYP2B6. Journal of Pharmacology Experimental Therapeutics, 288, 21-29. 

Ekins. S.. Kim. R.B., Leake, B.F., Dantzig, A.H., Schuetz, E., Lan, L.B, et al. (2002) Application of three-dimensional quantitative structure-activity relationships of P-glycoprotein inhibitors and substrates. Molecular Pharmacology, 61, 974-981. 

Three-dimensional quantitative structure—activity relationships of inhibitors of P-glycoprotein. Molecular Pharmacology, 61, 964—973. 

Quantum-chemical molecular descriptors have been actively used in the quantitative structure-activity relationship studies of biological activities [1,2,72]. In the following, examples of QSARs involving quantum-chemical descriptors and applied on the enzymatic reactivity, pharmacological activity, and toxicity of compounds are discussed. 

The quantum-chemical molecular descriptors have been widely used in the development of quantitative structure-activity relationships for various pharmacological activities of compounds. Again, most of the QSARs developed include the electrostatic and/or MO-related descriptors. 

The octanol/water partition coefficient is one of the most frequently used descriptors in biological quantitative structure activity relationships. It is considered to reflect the hydrophobicity of a molecule and therefore to be relevant both for correlating the transport properties and the receptor binding of biologically active molecules. Since pharmacological and toxicological research often concerns poorly characterized or not yet synthesized molecules, there is a... 

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