ColBioS-FlavRC: A Collection of Bioselective Flavonoids and Related Compounds Filtered from High-Throughput Screening Outcomes

Flavonoids,
the vastest class of natural polyphenols, are extensively
investigated for their multiple benefits on human health. Due to their
physicochemical or biological properties, many representatives are
considered to exhibit low selectivity among various protein targets
or to plague high-throughput screening (HTS) outcomes. The aim of
this study is to highlight reliable, bioselective compounds sharing
flavonoidic scaffolds in HTS experiments. A filtering scheme was applied
to remove undesired flavonoids (and related compounds) from confirmatory
PubChem bioassays. A number of 433 compounds addressing various protein
targets form the core of the collection of bioselective flavonoids
and related compounds (ColBioS-FlavRC). With an additional set of
2908 inactive related compounds, ColBioS-FlavRC offers the grounds
for method optimization and
validation. We exemplified the use of ColBioS-FlavRC by pharmacophore
modeling, subsequently (externally) validated for virtual screening
purposes. The early enrichment capabilities of the pharmacophore hypotheses
were measured by means of the median exponential retriever operating
curve enrichment (MeROCE), a suited metric in comparative evaluations
of virtual screening methods. ColBioS-FlavRC is available in the Supporting
Information and is freely accessible for further studies.