Quantitative structure-activity relationships —See

Quantitative Structure-Activity Relationship See Toxicity Testing, Modeling. 

Similar concepts are important in medicinal chemistry, in which the properties of a proposed drug are predicted on the basis of the effects of a series of known drugs. A leading researcher in this area is Corwin Hansch, for whom the Hansch correlation is named. For a discussion of quantitative structure—activity relationships, see Hansch, C. Leo, A. Exploring QSAR Fundamentals and Applications in Chemistry and Biology American Chemical Society Washington, DC, 1995. 

Quantum chemistry thus has several important functions in CALD to optimize structures (find low-energy conformations), to determine force field parameters (see next section), and to compute molecular descriptors for use in quantitative structure-activity relationships (see Section 5.6). 

Quantitative Structure—Activity Relationships (QSAR). Quantitative Stmcture—Activity Relationships (QSAR) is the name given to a broad spectmm of modeling methods which attempt to relate the biological activities of molecules to specific stmctural features, and do so in a quantitative manner (see Enzyme INHIBITORS). The method has been extensively appHed. The concepts involved in QSAR studies and a brief overview of the methodology and appHcations are given here. 

Linear free energy relationships, see Bronsted equation, Dual substituent parameter (equations), Hammett equation(s), Quantitative structure-activity relationships, Ritchie nucleophilicity equation... 

Hansch C, Verma RP (2007) Quantitative Structure-Activity Relationships of Heterocyclic Topoisomerase I and II Inhibitors. 10 43-74 Herncindez-Mateo F, see Santoyo-Gonzdlez F (2007) 7 133-177 Holt H Jr, see Brown T (2006) 2 1-51... 

Verma RP (2007) Cytotoxicity of Heterocyclic Compounds against Various Cancer Cells A Quantitative Structure-Activity Relationship Study. 9 53-86 Verma RP, see Hansch C (2007) 10 43-74 Viola G, see Gambari R (2007) 9 265-276 Voelter W, see Khan KM (2007) 7 325-346... 

QEKIRVRLSA antimicrobial peptide, 26 799-800 Qiana, 19 764 QikProp, 6 18 Qinghai Lake, 5 784 Q parameter, impeller, 16 676 QSAR analysis, 10 327t, 328-329. See also Quantitative structure—activity relationship (QSAR) studies 3D QSAR models... 

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... 

To Study interactions between proteins and drugs, an available tool is the Drug Absorption, Distribution, Metabolism, and Excretion (ADME) Associated Protein Database (see Table 1.5). The database contains information about relevant proteins, functions, similarities, substrates and hgands, tissue distributions, and other features of targets. Eor the understanding of pharmacokinetic (PK) and pharmacodynamic (PD) features, some available resources are listed in Table 1.5. For example, the Pharmacokinetic and Pharmacodynamic Resources site provides links to relevant software, courses, textbooks, and journals (see Note 5). For quantitative structure-activity relationship (QSAR), the QSAR Datasets site collects data sets that are available in a structural format (see Table 1.5). 

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