Structure-Activity Relationships
Robert L. Lipnick · 2020
The objective of structure-activity relationship studies is to define as precisely as possible the limits of variation in the structure of a chemical moiety that are consistent with the production of a specific biological effect and the ways in which alterations in the environment of this moiety and overall properties of the molecule influence potency. Quantitative structure-activity relationships (QSAR) are mathematical models that relate the biological activity of molecules to the chemical structures and corresponding chemical and physicochemical properties. Biological actions of substances are also governed by the physicochemical properties, which in turn are determined by their chemical structure. Receptor binding can be studied using in vitro systems, and the structural requirements for such binding can be studied based on molecular modeling work using the three-dimensional structure of the receptor and its affinity for various substrates. QSAR analysis of a data set can be useful in supporting a commonality of mechanism within a group of chemicals.