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Competitive Genomic Screens of Barcoded Yeast Libraries
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Wine Compounds as a Source for HTS Screening Collections. A Feasibility Study.

Feng Zhu1, Gerard Logan1, Jóhannes Reynisson2

  • 1School 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.

Molecular Informatics
|August 2, 2016
PubMed
Summary

Wine compounds offer a promising source for drug discovery screening libraries. Many possess favorable physicochemical properties, including water solubility and stability, making them suitable drug-like candidates.

Keywords:
BioinformaticsCheminformaticsDrug designVirtual screening

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Area of Science:

  • Medicinal Chemistry
  • Pharmacology
  • Computational Chemistry

Background:

  • High throughput screening (HTS) is crucial for identifying drug candidates.
  • Developing effective screening libraries faces challenges with compound solubility, stability, and oral bioavailability.
  • Wine compounds are naturally water-soluble, stable, and possess potential health benefits.

Purpose of the Study:

  • To assess the suitability of wine compounds for drug discovery screening libraries.
  • To evaluate the physicochemical properties of wine-derived compounds.

Main Methods:

  • Collected 3317 wine compounds from scientific literature.
  • Analyzed physiochemical properties using standard molecular descriptors.
  • Evaluated compounds against established drug-like and lead-like criteria.

Main Results:

  • Approximately 25% of evaluated wine compounds exhibited lead-like properties.
  • Nearly 80% of compounds fell within the drug-like chemical space.
  • 90% of compounds conformed to the known drug space (KDS).
  • Rotatable bonds were identified as a key descriptor for lead-like space.

Conclusions:

  • Wine compounds represent a valuable and largely untapped resource for generating novel screening libraries.
  • Many wine-derived molecules possess favorable drug-like characteristics, warranting further investigation in drug discovery programs.
  • Targeted filtering of wine compounds can yield high-quality candidates for HTS.