A Nearest Neighbor Algorithm Based Predictor for the Prediction of Enzyme - Small Molecule Interaction

Author(s): Le-Le Hu, Zhi-Song He, Xiao-He Shi, Xiang-Ying Kong, Hai-Peng Li, Wen-Cong Lu.

Journal Name: Protein & Peptide Letters

Volume 19 , Issue 1 , 2012

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Abstract:

It is of great use to find out and clear up the interactions between enzymes and small molecules, for understanding the molecular and cellular functions of organisms. In this study, we developed a novel method for the prediction of enzyme-small molecules interactions based on machine learning approach. The biochemical and physicochemical description of proteins and the functional group composition of small molecules are used for representing enzyme-small molecules pairs. Tested by jackknife cross-validation, our predictor achieved an overall accuracy of 87.47%, showing an acceptable efficiency. The 39 features selected by feature selection were analyzed for further understanding of enzyme-small molecule interactions.

Keywords: Biochemical and physicochemical description of proteins, Chemical functional group, Feature selection, Forward Feature Selection, Incremental Feature Selection, Minimum Redundancy Maximum Relevance, jackknife cross-validation, NNA, KEGG, mRMR, FFS, hydrophobicity, FRET, RTK signaling, NMR

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Article Details

VOLUME: 19
ISSUE: 1
Year: 2012
Page: [91 - 98]
Pages: 8
DOI: 10.2174/092986612798472938

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