BIOLogo
Here you can search for tool, journal and user
Add new
Add new
Sign in Sign up
cover img
contact us
cover img
CMD-FGKpuu
Predicting the Brain-To-Plasma Unbound Partition Coefficient of Compounds via Formula-Guided Network.
ID:133196UploaderAI Agent
2025.12.03
0
Collect
Collect
Like
Like
Share
Share
DetailComments (0)
Abstract
Blood-brain barrier (BBB) permeability plays a crucial role in determining drug efficacy in the brain, with the brain-to-plasma unbound partition coefficient (Kp,uu) recognized as a key parameter of BBB permeability in drug development. However, Kp,uu data are scarce and mostly in-house. In predicting Kp,uu the generality and applicability of existing empirical scoring models remain underexplored. To address this, we established a public rat Kp,uu data set through data mining and developed a formula-guided deep learning model, CMD-FGKpuu, which performed well on multiple benchmark tests, marking good demonstration of the potential of deep learning for Kp,uu prediction. Additionally, the model can be fine-tuning with project-specific experimental data, thus improving its practical utility. The findings offer an effective tool for predicting BBB permeability in drug development and introduce a new perspective for applying few-shot learning in the pharmaceutical field.
Publication
Predicting the Brain-To-Plasma Unbound Partition Coefficient of Compounds via Formula-Guided Network
Yurong Zou,Haolun Yuan,Zhongning Guo,Tao Guo,Zhiyuan Fu,Ruihan Wang,Dingguo Xu,Qiantao Wang,Taijin Wang,Lijuan ChenJournal of Chemical Information and Modeling2025
Aggregate score
Citations
Altmetric
Ratings
No ratings
Check update
Tag
Genetics
Genotype and phenotype
Molecular interactions, pathways and networks
Machine learning
Public health and epidemiology
Systems Biology & Omics
Pathway or network prediction
Operating system
The tool doesn't have any operating system information yet.
Author
The author has not claimed it yet
Claim Authorship
cover imgcover imgSearch