title: Wine Compounds as a Source for HTS Screening Collections. A Feasibility Study.
abstract: 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.
authors.affiliation: School of Chemical Sciences, The University of Auckland, Private Bag 92019, Auckland 1142, New Zealand tel: 64-9-373-7599 ext. 83746; fax: 64-9-373-7422.
authors.forename: Feng
authors.initials: F
authors.lastname: Zhu
authors.affiliation: School of Chemical Sciences, The University of Auckland, Private Bag 92019, Auckland 1142, New Zealand tel: 64-9-373-7599 ext. 83746; fax: 64-9-373-7422.
authors.forename: Gerard
authors.initials: G
authors.lastname: Logan
authors.affiliation: School of Chemical Sciences, The University of Auckland, Private Bag 92019, Auckland 1142, New Zealand tel: 64-9-373-7599 ext. 83746; fax: 64-9-373-7422. j.reynisson@auckland.ac.nz.
authors.forename: Jóhannes
authors.initials: J
authors.lastname: Reynisson
keywords: Bioinformatics; Cheminformatics; Drug design; Virtual screening