A Consistent Dataset of Kinetic Solubilities for Early-Phase Drug Discovery

Kramer C, Heinisch T, Fligge T, Beck B, Clark T (2009)

Publication Status: Published

Publication Type: Journal article

Publication year: 2009

Journal

ChemMedChem Wiley

Publisher: Wiley-VCH Verlag

Book Volume: 4

Pages Range: 1529-1536

Journal Issue: 9

DOI: 10.1002/cmdc.200900205

Abstract

Herein, we describe a new dataset of kinetic aqueous solubilities determined by nephelometry for 711 druglike compounds. The solubilities are reported in twelve classes ranging from < 2 mu g mL(-1) to > 250 mu g mL(-1). The measurements were designed to provide the appropriate data for applications in the early phases of drug discovery. Three class classification models (insoluble, moderately soluble, soluble) were built using the random forest algorithm and their performance for this dataset was analyzed.

Authors with CRIS profile

Timothy Clark Computer-Chemie-Centrum

Involved external institutions

Boehringer Ingelheim Pharma GmbH & Co. KG DE Germany (DE) Universität Basel CH Switzerland (CH)

How to cite

APA:

Kramer, C., Heinisch, T., Fligge, T., Beck, B., & Clark, T. (2009). A Consistent Dataset of Kinetic Solubilities for Early-Phase Drug Discovery. ChemMedChem, 4(9), 1529-1536. https://doi.org/10.1002/cmdc.200900205

MLA:

Kramer, Christian, et al. "A Consistent Dataset of Kinetic Solubilities for Early-Phase Drug Discovery." ChemMedChem 4.9 (2009): 1529-1536.

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