Prediction of compounds' biological function (metabolic pathways) based on functional group composition

Yu-Dong Cai, Ziliang Qian, Lin Lu, Kai-Yan Feng, Xin Meng, Bing Niu, Guo-Dong Zhao, Wen-Cong Lu
2008 Molecular diversity  
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 online
more » ... version of this article (the metabolic pathway that they likely belong to. A set of 2,764 compounds from 11 major classes of metabolic pathways were selected for study. The overall prediction rate reached 73.3%, indicating that functional group composition of compounds was really related to their biological metabolic functions.
doi:10.1007/s11030-008-9085-9 pmid:18704735 fatcat:4iyih4hgfffxlnmcjrlhc76vwy