Nutraceuticals’ health-promoting and disease-preventive properties, commonly found in food sources, have gained considerable attention in recent years. A growing number of nutraceuticals are available on the market today. Their variety of applications has led to an increase in global nutraceutical prevalence. In light of this, they have an exceptional opportunity to explore this field further using innovative, reliable, low-cost methods to produce next-generation nutraceuticals. As a result, computational techniques like molecular docking have become an influential trend in academic and industrial research, predicting ligands’ binding affinity to receptor proteins. A molecular target can contribute to developing disease-specific new therapies, which is the basis for developing novel nutraceuticals, followed by the necessity of establishing the reliability of scoring functions and confirming their efficacy through experimental testing. As the title suggests, this chapter will briefly introduce nutraceuticals, emphasizing the importance of chemoinformatic platforms, their libraries, and the application of molecular docking in developing new nutraceuticals. These tools enable researchers to predict the biological activity of compounds, optimize their properties, and streamline the discovery process. By leveraging these technologies, the development of effective and safe nutraceuticals can be significantly accelerated.