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Efficient in silico screening approaches may provide valuable hints on biological functions of the compoundcandidates, which could help to screen functional compounds either in basic researches on metabolic pathways or drug discovery. Here, we introduce a machine learning method (Nearest Neighbor Algorithm) based on functional group composition of compounds to the analysis of metabolic pathways. This method can quickly map small chemical molecules to Electronic supplementary material The onlinedoi:10.1007/s11030-008-9085-9 pmid:18704735 fatcat:4iyih4hgfffxlnmcjrlhc76vwy