Studies of Chemical Structure-Biological Activity Relations Using Pattern Recognition
P. C. Jurs, J. T. CHOU, M. YUAN · ACS symposium series · 1979
The attempt to rationalize the connection between the molecular structures of organic compounds and their biological activities comprises the field of structure-activity relations (SAR) studies. Correlations between structure and activity are important for the development of pharmacological agents, herbicides, pesticides, and chemical communicants (olfactory and gustatory stimulants) and for the investigation of chemical toxicity and mutagenic and carcinogenic potential. Practical importance attaches to these studies because the results can be used to predict the activity of untested compounds. In addition SAR studies can direct the researcher's attention to molecular features that correlate highly with biological activity, thus confirming or suggesting mechanisms or further experiments. SAR studies have been used to some extent in the pharmaceutical and agricultural industries. The methods are beginning to be applied to the important problems of chemical toxicity and chemical mutagenesis and carcinogenesis. The superior way to develop predictive capability is to understand, at the molecular