Bioinformatic Analysis

Bioinformatics has found many applications in molecular research and recently food sciences, including tools that are used in bioactive peptide research. These tools help predict the bioactivity potential of proteins, suitable enzymes for peptide release, and potential bioactive, allergenic, toxic, and sensory properties of the resulting peptides. Current databases have prediction tools based on hydrolysis patterns of various enzymes, which results in in silico hydrolysis of protein sequences. However, the tertiary structure of proteins is not taken into account in current hydrolysis predictors, which limits the accurate prediction of potential bioactive peptides. Structures of proteins and peptides can be obtained by experimental as well as bioinformatic methods. Structure of bioactive peptides can give valuable information on their function and can further be analyzed for dynamic intermolecular interactions using different approaches, such as molecular dynamics, docking, and quantitative structure–activity relationship. In this chapter, bioinformatic approaches used for prediction of bioactive peptides, their structures, and structure–function relationship will be reviewed with future perspectives on structure based bioactive peptide prediction. © 2022 selection and editorial matter, Leo M.L. Nollet and Semih Ötleş individual chapters, the contributors.