Wine Compounds as a Source for HTS Screening Collections. A Feasibility Study

High throughput screening (HTS) is extensively used to identify hit and lead compounds in drug discovery programmes. Designing quality screening libraries is a challenge in terms of water solubility, stability and potential oral bioavailability of the compounds. Wines are widely consumed and wine compounds are inherently water soluble, stable and relatively non‐toxic. Furthermore, many wine compounds have been proved health‐beneficial. To evaluate the feasibility to use wine compounds 3317 were collected from the literature. Their physiochemical properties were evaluated with main stream molecular descriptors. According to the results ∼25 % of the compounds are lead‐like; nearly 80 % lie within drug‐like chemical space and finally 90 % conform to known drug space (KDS). The rotatable bonds descriptor was the most effective defining lead‐like space. The results suggest that many of the wine compounds are interesting and suitable candidates for screening libraries after suitable filtering.