Indexed on: 16 Jul '14Published on: 16 Jul '14Published in: Journal of Chemical Information and Modeling
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.