jf0c02521_si_002.xlsx (18.82 kB)
Analysis of Nuisance Substructures and Aggregators in a Comprehensive Database of Food Chemical Compounds
dataset
posted on 2020-08-05, 16:03 authored by Irem Kaya, Gonzalo ColmenarejoThe 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.