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

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 fragme...

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Veröffentlicht in:	Bioorganic & medicinal chemistry 2008-07, Vol.16 (13), p.6611-6616
Hauptverfasser:	Colclough, Nicola, Hunter, Alison, Kenny, Peter W., Kittlety, Rod S., Lobedan, Lynsey, Tam, Kin Y., Timms, Mark A.
Format:	Artikel
Sprache:	eng
Schlagworte:	Analysis Automation Biological and medical sciences Drug Evaluation, Preclinical - instrumentation Drug Evaluation, Preclinical - methods Fragment screening Fragment-based drug discovery General pharmacology Medical sciences Molecular Structure Pharmaceutical Preparations - chemistry Pharmacology. Drug treatments Physicochemical properties Screening library Solubility Structure–property relationship UV/vis spectroscopy X-Ray Diffraction
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Beschreibung
Zusammenfassung:	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.
ISSN:	0968-0896 1464-3391
DOI:	10.1016/j.bmc.2008.05.021