title: High throughput solubility determination with application to selection of compounds for fragment screening.
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.
authors.affiliation: AstraZeneca, Mereside, Alderley Park, Macclesfield, Cheshire SK10 4TG, UK.
authors.forename: Nicola
authors.initials: N
authors.lastname: Colclough
authors.forename: Alison
authors.initials: A
authors.lastname: Hunter
authors.forename: Peter W
authors.initials: PW
authors.lastname: Kenny
authors.forename: Rod S
authors.initials: RS
authors.lastname: Kittlety
authors.forename: Lynsey
authors.initials: L
authors.lastname: Lobedan
authors.forename: Kin Y
authors.initials: KY
authors.lastname: Tam
authors.forename: Mark A
authors.initials: MA
authors.lastname: Timms
mesh_terms: D004353:Drug Evaluation, Preclinical / Q000295:instrumentation* / Q000379:methods*; D015394:Molecular Structure; D004364:Pharmaceutical Preparations / Q000737:chemistry*; D012995:Solubility; D014961:X-Ray Diffraction
chemical_list: D004364:Pharmaceutical Preparations