Enzyme functional classification using artificial intelligence

Abstract

Enzymes are essential for cellular metabolism, and elucidating their functions is critical for advancing biochemical research. However, experimental methods are often time consuming and resource intensive. To address this, significant efforts have been directed toward applying artificial intelligence (AI) to enzyme function prediction, enabling high-throughput and scalable approaches. In this review, we discuss advances in AI-driven enzyme functional annotation, transitioning from traditional machine learning (ML) methods to state-of-the-art deep learning approaches. We highlight how deep learning enables models to automatically extract features from raw data without manual intervention, leading to enhanced performance. Finally, we discuss the discovery of novel enzyme functions and generation of de novo enzymes through the integration of generative AIs and bio big data as future research directions.