Journal
JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY
Volume 68, Issue 33, Pages 8812-8824Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jafc.0c02521
Keywords
food compounds; nuisance filters; PAINS; IMPs; aggregators; assay interference; promiscuous compounds; cheminformatics
Funding
- Erasmus+ grant
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The mechanistic understanding of the biological effects of foods involves the testing of food compounds in biochemical and biological assays. Positive results in these assays can be artifactual due to some properties of the compound: namely chemical reactivity, membrane disruption, redox cycling, etc., or through the formation of colloidal aggregates. Within the drug discovery field, a wide set of so-called nuisance filters have been developed to identify substructures prone to assay artifacts and/or promiscuity, e.g., the pan-assay interference compounds (PAINS) and others. In the subarea of natural products, a similar concept is the so-called invalid metabolic panaceas (IMPs). Finally, tools to identify putative aggregators have also been developed. Here, we analyzed the presence of nuisance substructures, IMPs, and aggregators in a large database of food compounds (the FooDB), which should be useful to the researchers working in the field, in order to be aware of possible artifact/promiscuity issues in their assays.
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