The Application of Structure–Activity Relationships to the Prediction of the Mutagenic Activity of Chemicals

: Prediction of mutagenicity by computer is now routinely used in research and by regulatory authorities. Broadly, two different approaches are in wide use. The first is based on statistical analysis of data to find patterns associated with mutagenic activity. The resultant models are generally termed quantitative structure-activity relationships (QSAR). The second is based on capturing human knowledge about the causes of mutagenicity and applying it in ways that mimic human reasoning. These systems are generally called knowledge-based system. Other methods for finding patterns in data, such as the application of neural networks, are in use but less widely so.