Predicting the Metabolic Pathways of Small Molecules Based on Their Physicochemical Properties

publication · 6 years ago
by Chun-Rong Peng, Wen-Cong Lu, Bing Niu, Min-Jie Li, Xiao-YanYang, Mi-Lin Wu (Shanghai University)
JChem for Excel Calculator Plugins (logP logD pKa etc...)

How to correctly and efficiently map small molecule to its possible metabolic pathway is a meaningful topic to metabonomics research. In this work, a novel approach to address this problem was introduced to encode physicochemical properties of small molecules. Based on this encoding method, a two stage feature selection method called mRMR-FFS-AdaBoost was adopted to map small molecules to their corresponding metabolic pathways possible. As a result, the accuracies of 10-folds cross-validation test and independent set test for predicting the metabolic pathways of small molecules reached 83.88% and 85.23%, respectively. An online server for predicting metabolic pathways of unknown small molecules as described in this paper is accessible at

Visit publication