Application of Artificial Intelligence and Computational Biology in Protein Drug Development

Abstract Protein drugs have evolved into a primary category of biological drugs. Despite the impressive achievements, protein therapeutics still face several challenges, including potential immunogenicity, druggability, and high costs. In recent years, artificial intelligence (AI) and computational biology have emerged as powerful tools to overcome these challenges and reshape the protein drug development pipeline. This review underscores the pivotal role of AI in advancing protein drug development, including the computational analysis of phage libraries, the application of computer-aided techniques for new phage display systems, and the computational optimization and design of novel antibody–drug conjugates, nanobodies, and cytokines. The review delves into the use of AI in predicting the pharmacological properties of these protein therapeutics, providing a comprehensive overview of the transformative impact of computational approaches in these areas.