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Informing the Selection of Screening Hit Series with in Silico Absorption, Distribution, Metabolism, Excretion, and Toxicity Profiles.

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Title: Informing the Selection of Screening Hit Series with in Silico Absorption, Distribution, Metabolism, Excretion, and Toxicity Profiles.
Authors: Sanders JM; Modeling & Informatics, ‡Discovery Chemistry, and §Pharmacokinetics, Pharmacodynamics, and Drug Metabolism, Merck & Co., Inc. , Kenilworth, New Jersey 07065, United States., Beshore DC; Modeling & Informatics, ‡Discovery Chemistry, and §Pharmacokinetics, Pharmacodynamics, and Drug Metabolism, Merck & Co., Inc. , Kenilworth, New Jersey 07065, United States., Culberson JC; Modeling & Informatics, ‡Discovery Chemistry, and §Pharmacokinetics, Pharmacodynamics, and Drug Metabolism, Merck & Co., Inc. , Kenilworth, New Jersey 07065, United States., Fells JI; Modeling & Informatics, ‡Discovery Chemistry, and §Pharmacokinetics, Pharmacodynamics, and Drug Metabolism, Merck & Co., Inc. , Kenilworth, New Jersey 07065, United States., Imbriglio JE; Modeling & Informatics, ‡Discovery Chemistry, and §Pharmacokinetics, Pharmacodynamics, and Drug Metabolism, Merck & Co., Inc. , Kenilworth, New Jersey 07065, United States., Gunaydin H; Modeling & Informatics, ‡Discovery Chemistry, and §Pharmacokinetics, Pharmacodynamics, and Drug Metabolism, Merck & Co., Inc. , Kenilworth, New Jersey 07065, United States., Haidle AM; Modeling & Informatics, ‡Discovery Chemistry, and §Pharmacokinetics, Pharmacodynamics, and Drug Metabolism, Merck & Co., Inc. , Kenilworth, New Jersey 07065, United States., Labroli M; Modeling & Informatics, ‡Discovery Chemistry, and §Pharmacokinetics, Pharmacodynamics, and Drug Metabolism, Merck & Co., Inc. , Kenilworth, New Jersey 07065, United States., Mattioni BE; Modeling & Informatics, ‡Discovery Chemistry, and §Pharmacokinetics, Pharmacodynamics, and Drug Metabolism, Merck & Co., Inc. , Kenilworth, New Jersey 07065, United States., Sciammetta N; Modeling & Informatics, ‡Discovery Chemistry, and §Pharmacokinetics, Pharmacodynamics, and Drug Metabolism, Merck & Co., Inc. , Kenilworth, New Jersey 07065, United States., Shipe WD; Modeling & Informatics, ‡Discovery Chemistry, and §Pharmacokinetics, Pharmacodynamics, and Drug Metabolism, Merck & Co., Inc. , Kenilworth, New Jersey 07065, United States., Sheridan RP; Modeling & Informatics, ‡Discovery Chemistry, and §Pharmacokinetics, Pharmacodynamics, and Drug Metabolism, Merck & Co., Inc. , Kenilworth, New Jersey 07065, United States., Suen LM; Modeling & Informatics, ‡Discovery Chemistry, and §Pharmacokinetics, Pharmacodynamics, and Drug Metabolism, Merck & Co., Inc. , Kenilworth, New Jersey 07065, United States., Verras A; Modeling & Informatics, ‡Discovery Chemistry, and §Pharmacokinetics, Pharmacodynamics, and Drug Metabolism, Merck & Co., Inc. , Kenilworth, New Jersey 07065, United States., Walji A; Modeling & Informatics, ‡Discovery Chemistry, and §Pharmacokinetics, Pharmacodynamics, and Drug Metabolism, Merck & Co., Inc. , Kenilworth, New Jersey 07065, United States., Joshi EM; Modeling & Informatics, ‡Discovery Chemistry, and §Pharmacokinetics, Pharmacodynamics, and Drug Metabolism, Merck & Co., Inc. , Kenilworth, New Jersey 07065, United States., Bueters T; Modeling & Informatics, ‡Discovery Chemistry, and §Pharmacokinetics, Pharmacodynamics, and Drug Metabolism, Merck & Co., Inc. , Kenilworth, New Jersey 07065, United States.
Source: Journal of medicinal chemistry [J Med Chem] 2017 Aug 24; Vol. 60 (16), pp. 6771-6780. Date of Electronic Publication: 2017 May 05.
Publication Type: Journal Article; Review
Journal Info: Publisher: American Chemical Society Country of Publication: United States NLM ID: 9716531 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1520-4804 (Electronic) Linking ISSN: 00222623 NLM ISO Abbreviation: J Med Chem Subsets: MEDLINE
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  Data: <searchLink fieldCode="AU" term="%22Sanders+JM%22">Sanders JM</searchLink>; Modeling & Informatics, ‡Discovery Chemistry, and §Pharmacokinetics, Pharmacodynamics, and Drug Metabolism, Merck & Co., Inc. , Kenilworth, New Jersey 07065, United States.<br /><searchLink fieldCode="AU" term="%22Beshore+DC%22">Beshore DC</searchLink>; Modeling & Informatics, ‡Discovery Chemistry, and §Pharmacokinetics, Pharmacodynamics, and Drug Metabolism, Merck & Co., Inc. , Kenilworth, New Jersey 07065, United States.<br /><searchLink fieldCode="AU" term="%22Culberson+JC%22">Culberson JC</searchLink>; Modeling & Informatics, ‡Discovery Chemistry, and §Pharmacokinetics, Pharmacodynamics, and Drug Metabolism, Merck & Co., Inc. , Kenilworth, New Jersey 07065, United States.<br /><searchLink fieldCode="AU" term="%22Fells+JI%22">Fells JI</searchLink>; Modeling & Informatics, ‡Discovery Chemistry, and §Pharmacokinetics, Pharmacodynamics, and Drug Metabolism, Merck & Co., Inc. , Kenilworth, New Jersey 07065, United States.<br /><searchLink fieldCode="AU" term="%22Imbriglio+JE%22">Imbriglio JE</searchLink>; Modeling & Informatics, ‡Discovery Chemistry, and §Pharmacokinetics, Pharmacodynamics, and Drug Metabolism, Merck & Co., Inc. , Kenilworth, New Jersey 07065, United States.<br /><searchLink fieldCode="AU" term="%22Gunaydin+H%22">Gunaydin H</searchLink>; Modeling & Informatics, ‡Discovery Chemistry, and §Pharmacokinetics, Pharmacodynamics, and Drug Metabolism, Merck & Co., Inc. , Kenilworth, New Jersey 07065, United States.<br /><searchLink fieldCode="AU" term="%22Haidle+AM%22">Haidle AM</searchLink>; Modeling & Informatics, ‡Discovery Chemistry, and §Pharmacokinetics, Pharmacodynamics, and Drug Metabolism, Merck & Co., Inc. , Kenilworth, New Jersey 07065, United States.<br /><searchLink fieldCode="AU" term="%22Labroli+M%22">Labroli M</searchLink>; Modeling & Informatics, ‡Discovery Chemistry, and §Pharmacokinetics, Pharmacodynamics, and Drug Metabolism, Merck & Co., Inc. , Kenilworth, New Jersey 07065, United States.<br /><searchLink fieldCode="AU" term="%22Mattioni+BE%22">Mattioni BE</searchLink>; Modeling & Informatics, ‡Discovery Chemistry, and §Pharmacokinetics, Pharmacodynamics, and Drug Metabolism, Merck & Co., Inc. , Kenilworth, New Jersey 07065, United States.<br /><searchLink fieldCode="AU" term="%22Sciammetta+N%22">Sciammetta N</searchLink>; Modeling & Informatics, ‡Discovery Chemistry, and §Pharmacokinetics, Pharmacodynamics, and Drug Metabolism, Merck & Co., Inc. , Kenilworth, New Jersey 07065, United States.<br /><searchLink fieldCode="AU" term="%22Shipe+WD%22">Shipe WD</searchLink>; Modeling & Informatics, ‡Discovery Chemistry, and §Pharmacokinetics, Pharmacodynamics, and Drug Metabolism, Merck & Co., Inc. , Kenilworth, New Jersey 07065, United States.<br /><searchLink fieldCode="AU" term="%22Sheridan+RP%22">Sheridan RP</searchLink>; Modeling & Informatics, ‡Discovery Chemistry, and §Pharmacokinetics, Pharmacodynamics, and Drug Metabolism, Merck & Co., Inc. , Kenilworth, New Jersey 07065, United States.<br /><searchLink fieldCode="AU" term="%22Suen+LM%22">Suen LM</searchLink>; Modeling & Informatics, ‡Discovery Chemistry, and §Pharmacokinetics, Pharmacodynamics, and Drug Metabolism, Merck & Co., Inc. , Kenilworth, New Jersey 07065, United States.<br /><searchLink fieldCode="AU" term="%22Verras+A%22">Verras A</searchLink>; Modeling & Informatics, ‡Discovery Chemistry, and §Pharmacokinetics, Pharmacodynamics, and Drug Metabolism, Merck & Co., Inc. , Kenilworth, New Jersey 07065, United States.<br /><searchLink fieldCode="AU" term="%22Walji+A%22">Walji A</searchLink>; Modeling & Informatics, ‡Discovery Chemistry, and §Pharmacokinetics, Pharmacodynamics, and Drug Metabolism, Merck & Co., Inc. , Kenilworth, New Jersey 07065, United States.<br /><searchLink fieldCode="AU" term="%22Joshi+EM%22">Joshi EM</searchLink>; Modeling & Informatics, ‡Discovery Chemistry, and §Pharmacokinetics, Pharmacodynamics, and Drug Metabolism, Merck & Co., Inc. , Kenilworth, New Jersey 07065, United States.<br /><searchLink fieldCode="AU" term="%22Bueters+T%22">Bueters T</searchLink>; Modeling & Informatics, ‡Discovery Chemistry, and §Pharmacokinetics, Pharmacodynamics, and Drug Metabolism, Merck & Co., Inc. , Kenilworth, New Jersey 07065, United States.
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