Computational Approach and Its Application in the Nutraceutical Industry

In recent years, application of the computational approach, a predictive tool, in food and nutritional sciences has outweighed classical analytical methods. The sophisticated informatics approaches such as chemo-informatics and bioinformatics methods are integrated with the food industry for the extraction and identification of bioactive compounds. Model simulation of the molecule and the assessment of the dynamics are frequently used to study the structure and function of food carbohydrates, lipids, and other small molecules. Beyond the simulation, current advancement in algorithms has solidified machine learning’s ability to predict the availability of the functional component and its biomolecular activity. The chapter summarizes the joint applications of bioinformatics and simulation methods in the extraction and discovery of bioactive and nutraceutical components, in particular, the selection of analytical procedure, activity prediction, docking, and physicochemical properties.