Computational biomimetics (CB) methods developed in the frame of artificial intelligence (AI) and machine learning (ML) are rapidly evolving technologies that are transforming various industries. CB enables machines/systems to exhibit human-like intelligence, offering these machines many opportunities to learn from experience. This Special Issue aims to explore the theoretical foundations, broad range of applications, and future directions of CB. Theoretical research can include ideas such as new algorithms and optimization techniques, while applications can range from drug design to discovery. Additionally, topics on ethics and security aim to enhance societal impact and the reliability of CB drug design and discovery. This Special Issue seeks to uncover the potential and limitations of CB, encouraging innovative research and applications in the field of interest.