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

Authors

  • Christian Kramer,

    1. Computer-Chemistry Center & Interdisciplinary Center for Molecular, Materials, Friedrich-Alexander University of Erlangen–Nürnberg, Nägelsbachstraße 25, 91052 Erlangen (Germany), Fax: (+49) 9131-8526565
    2. Department of Lead Discovery, Boehringer Ingelheim Pharma GmbH & Co. KG., Birkendorfer Str. 65, 88397 Biberach (Germany), Fax: (+49) 7351-838151
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  • Tilmann Heinisch,

    1. Department of Chemistry, University of Basel, Spitalstrasse 51, 4056 Basel (Switzerland)
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  • Thilo Fligge Dr.,

    1. Department of Lead Discovery, Boehringer Ingelheim Pharma GmbH & Co. KG., Birkendorfer Str. 65, 88397 Biberach (Germany), Fax: (+49) 7351-838151
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  • Bernd Beck Dr.,

    1. Department of Lead Discovery, Boehringer Ingelheim Pharma GmbH & Co. KG., Birkendorfer Str. 65, 88397 Biberach (Germany), Fax: (+49) 7351-838151
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  • Timothy Clark Prof. Dr.

    1. Computer-Chemistry Center & Interdisciplinary Center for Molecular, Materials, Friedrich-Alexander University of Erlangen–Nürnberg, Nägelsbachstraße 25, 91052 Erlangen (Germany), Fax: (+49) 9131-8526565
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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 μg mL−1 to >250 μg 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.

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Article Information

DOI

10.1002/cmdc.200900205

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Copyright © 2009 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

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Keywords

  • chemoinformatics;
  • datasets;
  • drug discovery;
  • nephelometry;
  • solubility

Publication History

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  • Version of record online:
  • Manuscript Received:

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