Dec 8, 2017
GUEST POST by Emma Schymanski: Suspect Screening with MetFrag and the CompTox Chemistry Dashboard
Identifying “known unknowns” via suspect and non-target screening of environmental samples with the in silico fragmenter MetFrag (http://msbi.ipb-halle.de/MetFragBeta/) typically relies on the large compound databases ChemSpider and PubChem (see e.g. Ruttkies et al 2016). The size of these databases (over 50 and 90 million structures, respectively), yield many false positive hits of structures…
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