High throughput solubility determination with application to selection of compounds for fragment screening

Bioorg Med Chem. 2008 Jul 1;16(13):6611-6. doi: 10.1016/j.bmc.2008.05.021. Epub 2008 May 10.

Abstract

The development and application of a high throughput aqueous solubility assay is reported. Measurements for up to 637 compounds can be made in a fully automated experiment. Results from this assay were used to quantify risk of unacceptable solubility as a function of lipophilicity for neutral fragment-like compounds. Assessment of risk of unacceptable solubility was combined with experimental solubility measurement to select compounds for inclusion in a fragment-screening library.

MeSH terms

  • Drug Evaluation, Preclinical / instrumentation*
  • Drug Evaluation, Preclinical / methods*
  • Molecular Structure
  • Pharmaceutical Preparations / chemistry*
  • Solubility
  • X-Ray Diffraction

Substances

  • Pharmaceutical Preparations