Application of quantitative structure-activity relationships

Practical Applications of Quantitative Structure-Activity Relationships (QSAR) in Environmental Chemistry and Toxicology W. Karcher, J. Devillers, Eds., Kluwer, Dordrecht (1990). 

Mackay D, Peterson S (1990) In Karcher W, Devillers J (eds) Practical applications of quantitative structure-activity relationships (QSAR) in environmental chemistry and toxicology, Kluwer Academic Publishers, Dordrecht, Holland, p 433... 

Karcher, W., Devillers, J. (Eds.) Practical Applications of Quantitative Structure-Activity Relationships (QSAR) in Environmental Chemistry and Toxicology, Kluwer Academic Publishers, Dordrecht, 1990 Lieth, H., Markert, B. (Eds.) Element Concentration Cadasters in Ecosystems - Methods of Assessment and Evaluation, VCH, Weinheim, 1990... 

Ventura C, Martins F (2008) Application of quantitative structure-activity relationships to the modeling of antitubercular compounds. 1. The hydrazide family. J Med Chem 51 612-624... 

Over the last 40 years, the scientific literature has abounded with examples of the application of quantitative structure-activity relationships (QSARs) and molecular modeling techniques to the problem of predicting biological activity. The application of these techniques to the prediction of pharmacokinetic or toxicokinetic parameters has been, until recently, less intensely researched. 

J. C. Dearden, in Practical Applications of Quantitative Structure—Activity Relationships... 

The impressive success of the Hammett equation in correlating literally hundreds of observed properties (17) (e.g., rate and equilibrium constants, spectroscopic properties, etc.) may be attributable to the multitude of interaction mechanisms that is implicitly embedded in the values of a. The validity of the separability and additivity axioms used in the derivation of extra-thermodynamic relationships is confirmed by the ability to separate experimentally multiple interaction mechanisms (e.g., inductive and resonance (19, 20, 21), polar and steric (10), enthalpic and entropic (22)). This separation fostered significant progress in the application of quantitative structure-activity relationships to the study of chemical mechanisms. For these relationships can now be expressed in terms of more basic properties of the molecules under study. 

---