QSAR (Quantitative Structure–Activity Relationship)
At a glance: A mathematical model that predicts chemical activity or toxicity from molecular structure.
(Q)SAR is the study of the correlation between chemical structure and biological activity, with the goal of predicting the activity of untested chemicals based on structurally related compounds with known activity. 6 More precisely, a QSAR is a mathematical, statistical model relating one or more quantitative parameters derived from chemical structure to a quantitative measure of a property or activity. 7 The key regulatory caveat: the QSAR must be scientifically valid and the test substance must be within the applicability domain of the model. 4 A QSAR is a type of In Silico method.