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Quantitative Structure-Activity Relationship

Quantitative structure-activity relationships, or QSAR (pronounced quasar), is a quantitative correlation between one biological activity of ecological, toxicological or pharmacological nature, and the structure of chemical compounds which may be used as drugs. A well-designed QSAR study can predict the possible efficacy of a potential drug.

Using the quantitative structure-activity relationship study, drugs that are toxic can be studied for their potential "good" chemical structures, and ways to decrease the toxicity can be sought out. Many analyses involve interactions of a family of molecules with an enzyme or receptor binding site.

QSAR is also used to examine interactions between structural domains of folded and unfolded proteins. Many analyses involve interactions of a family of molecules with a single enzyme or receptor binding site. Protein-protein interactions can be examined quantitatively for structural variations and mutagenesis.

The most critical and basic assumption in a QSAR model is that similar molecules will behave in similar fashions; a molecule only a step or two away from the original toxic one has the toxic portion changed, yet because the other end of the molecule interacts with proteins, it has the same positive effect. This assumption is also used to develop alternative drugs that may behave in slightly different fashions.

Web Resources On Quantitative Structure-Activity Relationship

QSAR & Combinatorial Science
Quantitative Structure Activity Relationships

Book Resources On Quantitative Structure-Activity Relationship

Practical Applications of Quantitative Structure-Activity Relationships (QSAR) in Environmental Chemistry and Toxicology by W. Karcher (Ed.), J. Devillers (Ed.)
Quantitative Structure-Activity Relationship (QSAR) Models of Mutagens and Carcinogens by Romualdo Benigni

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