Prediction of the functional roles of small molecules in lipid metabolism based on ensemble learning

As many diseases like high cholesterol are referred to lipid metabolism, studying the lipid metabolic pathway has a positive effect on finding the knowledge about interactions between different elements within high complex living systems. Here, we employed a typical ensemble learning method, Bagging learner, to study and predict the possible sub lipid metabolic pathway of small molecules based on physical and chemical features of the compounds. As a result, jackknife cross validation test and independent set test on the model reached 89.85% and 91.46%, respectively. Therefore, our predictor may be used for finding the new compounds which participate in lipid metabolic procedures.