Accurate prediction of Kp,uu,brain based on experimental measurement of Kp,brain and computed physicochemical properties of candidate compounds in CNS drug discovery

Accurate prediction of Kp,uu,brain based on experimental measurement of Kp,brain and computed physicochemical properties of candidate compounds in CNS drug discovery

A mathematical equation model was developed by building the relationship between the fu,b/fu,p ratio and the computed physicochemical properties of candidate compounds, thereby predicting Kp,uu,brain based on a single experimentally measured Kp,brain value. A total of 256 compounds and 36 marketed p...

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Bibliographic Details
Main Authors: Yongfen Ma, Mengrong Jiang, Huma Javeria, Dingwei Tian, Zhenxia Du
Format: Article
Language:English
Published: Elsevier 2024-01-01
Series:Heliyon
Subjects:
Central nervous system (CNS)
Physicochemical parameters
Brain-to-plasma unbound fraction ratio (fu,b/fu,p)
Unbound brain-to-plasma concentration ratio (Kp,uu,brain)
Quantitative structure-activity relationship (QSAR)
Online Access:http://www.sciencedirect.com/science/article/pii/S2405844024003359

Internet

http://www.sciencedirect.com/science/article/pii/S2405844024003359

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