Design of Biochemical Pathways via AI/ML ‐Enabled Retrobiosynthesis

Retrobiosynthesis has been increasingly used to design biochemical pathways for synthesis of value-added small molecules. This chapter discusses artificial intelligence (AI)/machine learning (ML)-enabled retrobiosynthesis with a focus on tools for pathway discovery and enzyme selection. For pathway discovery, we highlight template-based and template-free tools for identifying single-step transformations, as well as multistep search algorithms for constructing complete biosynthetic pathways. For enzyme selection, we focus on AI/ML tools for predicting enzyme substrate specificity and catalytic efficiency. In addition, we discuss AI/ML tools for engineering enzymes with desired properties.