Quantitative structure-activity relation

Development of quantitative structure activity relations for use in evaluating toxicity of organotin compounds (Hall and Pinkney 1985 Laughlin and Linden 1985 Laughlin et al. 1985 Laughlin 1987). 

QSAR = quantitative structure activity relations, cf e.g. Jastorff, Stormann, Wolcke 2003... 

Trieff NM, Ramanujam VMS, Stara IF, et al. 1991. Water quality criteria assessment for chlorinated benzenes using the quantitative structure activity relation approach and porphyrogenic endpoint in rats. Int J Environ Health Res 1 215-230. 

A. Balaban, A. Chiriac, J. Motoc, Z. Simon (1980). Steric Fit in Quantitative Structure-Activity Relations. Berlin Springer. 

Schaad, L. J., Hess, B. A., Purcell, W. P., Cammarata, A., Franke, R., Kubinyi, H. (1981) Compatibility of the Free-Wilson and Hansch quantitative structure-activity relations. JMed Chem 24(7), 900-901. 

Schmieder PK, Ankley G, Mekenyan O, Walker JD, Bradbury S. 2003. Quantitative structure-activity relation models for prediction of estrogen receptor binding affinity of structurally diverse chemicals. Environ Toxicol Chem 22 1844-1854. 

Churchwell CJ, Rintoul MD, Martin S et al (2004) The signature molecular descriptor. 3. Inverse-quantitative structure-activity relation-... 

Toxicity is measured by the concentration in mg liter-1 of a compound that causes the death of a certain percentage (usually 50 or 100%) of the test population of a chosen organism (e.g., silvery minnows) in a chosen time (e.g., 96 hours). For organic inhibitors, the higher the concentration needed to achieve a lethal dose of 50%, the less toxic the inhibitor. In Table 12.3 the actual lethal concentration (LC50) (at 96 hr) is compared with that calculated by means of a quantitative structure-activity relation (QSAR). The basic calculation is that of the distribution coefficient of the inhibition of the primary alcohol octanol. 

Other Examples of the Use of Principal Properties Characterization by principal properties has been reported for classes of compounds in applications other than organic synthesis Aminoacids, where principal properties have been used for quantitative structure-activity relations (QSAR) of peptides [64], Environmentally hazardous chemicals, for toxicity studies on homogeneous subgroups [65]. Eluents for chromatography, where principal properties of solvent mixtures have been used for optimization of chromatographic separations in HPLC and TLC [66],... 

The PLS method was developed by H. Wold [71] and has been further developed and extended to chemical systems by S. Wold [72], A tutorial paper on the method is given in [73]. An important area of application of PLS is in the field of quantitative structure-activity relations [64a, 74]. The applications of PLS for multivariate calibration in analytical chemistry has been thoroughly treated by Martens and Naes [75]. As we shall see, PLS is also a very useful in organic synthesis. 

E. Rozhkov, V. Semenikhina, I. Piskunova, E. Ongwae, T. Lundstedt, I. Kal-vinsh, J. E. S. Wikberg, Synthesis and quantitative structure-activity relation-... 

Devillers, J., Chambon, P., Zakarya, D. and Chastrette, M. (1986). Quantitative Structure-Activity Relations of the Lethal Effects of 38 Halogenated Compounds against Lepomis Macro-chirus. C.R.Acad.Sci.,Paris, 303,613-616. 

Quantitative Structure-Activity Relations for Binding of Drug to Transporters... 

Aminoacids, where principal properties have been used to establish quantitative structure-activity relations (QSAR) for peptides.[29] In this context, a more elaborate concept, dedicated principal properties[ iO] has been suggested where the modelling process is carried out in several steps to achieve maximum predictability of the QSAR models. We do not go into details on this. 

Fractional factorial designs in principal properties have also been used to design aminoacid sequences in peptides in studies on quantitative structure activity relations. [10]... 

Mager P.P. Quantitative structure-activity relation ships of reactivators of phosphorilated acetylcholinesterase. Part. 3 // Pharmazie. - 1982. - Bd. 37, Nl 1. - S. 800-801... 

This section reviews MM/MD theoretical work, which addresses the entrance of the substrate to the pocket, its binding, and the exit of the substrate. Much theoretical work that rely on quantitative structure activity relations, QSAR, is not reviewed, but can be found in the authoritative treatment of Lewis . ... 

In vitro screens with metabolic measurements can provide more accurate numerical data for QSAR (quantitative structure activity relation) analyses. 

Baker, R., Chotia, C., Pauling, P. and Petcher, T. (1971) Nature, Lord., 230,439. Balaban, A., Chiriac, A., Motoc, J. and Simon Z. (1980) Steric Fit in Quantitative Structure—Activity Relations, Berlin Springer. 

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