ADMET evaluation in drug discovery: 21. Application and industrial validation of machine learning algorithms for Caco-2 permeability prediction

ADMET evaluation in drug discovery: 21. Application and industrial validation of machine learning algorithms for Caco-2 permeability prediction

Abstract The Caco-2 cell model has been widely used to assess the intestinal permeability of drug candidates in vitro, owing to its morphological and functional similarity to human enterocytes. While Caco-2 cell assay is considered safe and cost-effective, it is also characterized by being time-cons...

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Bibliographic Details
Main Authors: Dong Wang, Jieyu Jin, Guqin Shi, Jingxiao Bao, Zheng Wang, Shimeng Li, Peichen Pan, Dan Li, Yu Kang, Tingjun Hou
Format: Article
Language:English
Published: BMC 2025-01-01
Series:Journal of Cheminformatics
Subjects:
Caco-2 permeability
Machine learning
Matched molecular pair
Online Access:https://doi.org/10.1186/s13321-025-00947-z
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