QSAR TOOLS FOR DRUG SAFETY
Shayne Cox Gad · 2016
Structure-activity relationship (SAR) methods first became a legitimate and useful part of toxicology in the mid-1970s, though the tools had limited utility. These methods were various forms of mathematical or statistical models which seek to predict the adverse biological effects of chemicals based on their structure. The predictions could be of either a qualitative or quantitative nature, with the second group usually being denoted as quantitative structure-activity relationship (QSAR) models. During most of the twentieth century, the development and use of SARs were the domain of pharmacology and medicinal chemistry. These two fields are responsible for the beginnings of all the basic approaches in SAR work, usually with the effort being called drug design. According to EMA and International Conference on Harmonization (ICH) guidelines on genotoxic impurities, this chapter considers the substances which show 'alerting structure' in terms of genotoxicity which are not shared with the active substance.