Optimizing blood-brain barrier permeability in KRAS inhibitors: A structure-constrained molecular generation approach

Optimizing blood-brain barrier permeability in KRAS inhibitors: A structure-constrained molecular generation approach

Kirsten rat sarcoma viral oncogene homolog (KRAS) protein inhibitors are a promising class of therapeutics, but research on molecules that effectively penetrate the blood-brain barrier (BBB) remains limited, which is crucial for treating central nervous system (CNS) malignancies. Although molecular...

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Bibliographic Details
Main Authors: Xia Sheng, Yike Gui, Jie Yu, Yitian Wang, Zhenghao Li, Xiaoya Zhang, Yuxin Xing, Yuqing Wang, Zhaojun Li, Mingyue Zheng, Liquan Yang, Xutong Li
Format: Article
Language:English
Published: Elsevier 2025-08-01
Series:Journal of Pharmaceutical Analysis
Subjects:
KRAS inhibitors
Drug design
Blood-brain barrier permeability
Molecular optimization
Deep learning
Generation models
Online Access:http://www.sciencedirect.com/science/article/pii/S2095177925001546
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