What is QSAR?
QSAR stands for Quantitative Structure-Activity Relationship. The name means what it says, that a relationship exists between chemical structure and activity. “Activity” can mean a physical property such as solubility, boiling point, octanol/water partition coefficient, etc.. “Activity” in applications to toxicology and pharmacology means biological activity, such as antibacterial or antiviral activity, mutagenic potentency, carcinogenic potency, etc.. Indeed, the definition of activity is easily blurred, and one of the objectives of QSAR research is to find an objective, quantitative measurement that applies to important concepts like teratogenicity or biodegradability. The concept of QSAR has historic origins in Physical Organic chemistry, which uses linear free energy relationships to describe reaction rates and equilibria. Many, many examples can be found in the published chemical research dating back to the 1950s, of the use of Hammett substituent parameters and other chemical des
