Computer-Aided Drug Design Studies in Food Chemistry

In silico methods or computer-aided drug design (CADD) studies, which involve an understanding of molecular interactions from both a qualitative and quantitative point of view, are increasingly being used in both industrial and academic settings. Analysis of the molecular structure of a given system allows relevant information to be extracted, and the potential of bioactive compounds to be predicted. In silico tools used in medicinal chemistry include chemometric methods, structure–activity relationships (SAR), mole cular modeling, and quantitative structure–activity relationships (QSAR), which correlate the structural or property descriptors of compounds to several types of biological activities. This chapter will report some studies to show how computational chemistry can be used to predict important chemical structure information and how these techniques can be applied in food research.