Molecules, Vol. 29, Pages 5923: The Application of Machine Learning on Antibody Discovery and Optimization

Molecules, Vol. 29, Pages 5923: The Application of Machine Learning on Antibody Discovery and Optimization

Molecules doi: 10.3390/molecules29245923

Authors: Jiayao Zheng Yu Wang Qianying Liang Lun Cui Liqun Wang

Antibodies play critical roles in modern medicine, serving as diagnostics and therapeutics for various diseases due to their ability to specifically bind to target antigens. Traditional antibody discovery and optimization methods are time-consuming and resource-intensive, though they have successfully generated antibodies for diagnosing and treating diseases. The advancements in protein data, computational hardware, and machine learning (ML) models have the opportunity to disrupt antibody discovery and optimization research. Machine learning models have demonstrated their abilities in antibody design. These machine learning models enable rapid in silico design of antibody candidates within a few days, achieving approximately a 60% reduction in time and a 50% reduction in cost compared to traditional methods. This review focuses on the latest machine learning-based antibody discovery and optimization developments. We briefly discuss the limitations of traditional methods and then explore the machine learning-based antibody discovery and optimization methodologies. We also focus on future research directions, including developing Antibody Design AI Agents and data foundries, alongside the ethical and regulatory considerations essential for successfully adopting machine learning-driven antibody designs.