Small molecules are involved in metabolic pathways responsible for many biological activities. Therefore it is
essential to study them to uncover the unknown biological function of highly complex living systems. It is a crucial step in
modern drug discovery to correctly and effectively discover small molecules’ biological function since small molecules
are related to many protein functions and biological processes. This paper presents the application of cheminformatics approaches
in predicting small molecule’s (ligand’s) biological function in metabolic pathway. Many examples of success in
identification and prediction in the area of small molecule metabolic pathway mapping and small molecule-protein interaction
prediction have been discussed.
Keywords: Cheminformatics, small molecule, biological function, metabolic pathway, small molecule-protein interaction.
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