New kids on the block: novel informatics methods for natural product discovery

Franziska Hufsky, Kerstin Scheubert, Sebastian Böcker
2014 Natural product reports (Print)  
Mass spectrometry is a key technology for the identication and structural elucidation of natural products. Manual interpretation of the resulting data is tedious and time-consuming, so methods for automated analysis are highly sought after. In this review, we focus on four recently developed methods for the detection and investigation of small molecules, namely MetFrag/MetFusion, ISIS, FingerID, and FT-BLAST. These methods have the potential to signicantly advance the eld of computational mass
more » ... pectrometry for the research of natural products. For example, they may help with the dereplication of compounds at an early stage of the drug discovery process; that is, the detection of molecules that are identical or highly similar to known drugs or drug leads. Furthermore, when a potential drug lead has been determined, these tools may help to identify it and elucidate its structure.
doi:10.1039/c3np70101h pmid:24752343 fatcat:irgbxvk3kbbujhtupxpahpe7xu