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A multi-endpoint matched molecular pair (MMP) analysis of 6-membered heterocycles.

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第一作者： George,Chang

第一单位： Computational ADME Group, Department of Pharmacokinetics, Dynamics, and Metabolism, Pfizer Worldwide Research & Development, Groton, CT 06340, USA. Electronic address: george.c.chang@pfizer.com.

作者： George,Chang ^[1] ; Kim,Huard ^[2] ; Gregory W,Kauffman ^[3] ; Antonia F,Stepan ^[4] ; Christopher E,Keefer ^[3]

作者单位： Computational ADME Group, Department of Pharmacokinetics, Dynamics, and Metabolism, Pfizer Worldwide Research & Development, Groton, CT 06340, USA. Electronic address: george.c.chang@pfizer.com. ^[1] Pfizer Worldwide Research and Development, Cardiovascular and Metabolic Disease Medicinal Chemistry and Research Unit, 610 Main Street, Cambridge, MA 02139, USA. ^[2] Computational ADME Group, Department of Pharmacokinetics, Dynamics, and Metabolism, Pfizer Worldwide Research & Development, Groton, CT 06340, USA. ^[3] Pfizer Worldwide Research and Development, Neuroscience Medicinal Chemistry and Neuroscience Research Unit, 610 Main Street, Cambridge, MA 02139, USA. ^[4]

关键词 Human liver microsomal metabolism LogD lipophilicity Matched molecular pair Multiparameter optimization P-gp efflux Passive membrane permeability

主题词动物(Animals);细胞膜通透性(Cell Membrane Permeability);狗(Dogs);药物发现(Drug Discovery);杂环化合物, 1环(Heterocyclic Compounds, 1-Ring);人类(Humans);微粒体, 肝(Microsomes, Liver)

DOI 10.1016/j.bmc.2016.11.004

PMID 27840138

发布时间 2018-12-02

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