Machine learning methods for protein-protein binding affinity prediction in protein design

Abstract

Protein-protein interactions govern a wide range of biological activity. A proper estimation of the protein-protein binding affinity is vital to design proteins with high specificity and binding affinity toward a target protein, which has a variety of applications including antibody design in immunotherapy, enzyme engineering for reaction optimization, and construction of biosensors. However, experimental and theoretical modelling methods are time-consuming, hinder the exploration of the entire protein space, and deter the identification of optimal proteins that meet the requirements of practical applications. In recent years, the rapid development in machine learning methods for protein-protein binding affinity prediction has revealed the potential of a paradigm shift in protein design. Here, we review the prediction methods and associated datasets and discuss the requirements and construction methods of binding affinity prediction models for protein design.