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

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