Cheminformatics for natural products biosynthesis and xenobiotics metabolism

Abstract

Our knowledge of metabolites and their pathways is only a small part of natural products. IUBMB Enzyme List, a list of known enzymes, is the basis of metabolic pathway reconstruction based on the reference pathway. However, this strategy is inherently unsuitable for natural biosynthesis pathways unique to organism species and biodegradation pathways for environmental pollutants. In recent years We have developed an approach to link the known compounds by enzymatic reaction using machine learning as de novo reconstruction of metabolic pathways, apart from the approach to generate new compounds. We also developed an EC sub-subclass prediction method and an enzyme protein prediction method from chemical structure as a prediction of an enzyme that catalyzes the reaction. These studies are similar to the problems of organic synthesis strategy and have many common parts, but it is very important to understand it because there are differences such as available information and strategies that can be taken.