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- W2025331027 abstract "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-FFSAdaBoost 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 http://chemdata.shu.edu.cn:8080/PathwayPrediction/. Keywords: ChemAxon, jchem for excel, KEGG, metabolic pathway, online server, small molecules, web-server, biochemical reactions, living systems, biological functions." @default.
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- W2025331027 date "2012-10-14" @default.
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- W2025331027 title "Predicting the Metabolic Pathways of Small Molecules Based on Their Physicochemical Properties" @default.
- W2025331027 doi "https://doi.org/10.2174/092986612803521585" @default.
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