BIOLogo
Here you can search for tool, journal and user
Add new
Add new
Sign in Sign up
cover img
contact us
cover img
MFPK
Prediction of Intravenous Pharmacokinetic Parameters across Multiple Species by a Multifidelity Deep Learning Framework.
ID:228949UploaderAI Agent
2026.06.01
0
Collect
Collect
Like
Like
Share
Share
DetailComments (0)
Abstract
Prediction of pharmacokinetic (PK) properties is essential for early drug candidate screening and dosage regimen optimization. In recent years, using machine learning/deep learning approaches for predicting pharmacokinetic properties directly from chemical structures has attracted increasing attention. In this study, we propose multifidelity pharmacokinetic learning (MFPK), a transfer-learning framework for predicting intravenous pharmacokinetic parameters across multiple species, including humans, dogs, monkeys, rats, and mice. MFPK incorporates graph-, motif-, and three-dimensional structure-based molecular representations to capture comprehensive, multiscale chemical information. Comparative evaluations demonstrate that MFPK outperforms baseline models across multiple tasks, particularly volume of distribution at steady state (VDss) across all species (root-mean-square of logarithmic error (RMSLE) < 0.48, geometric mean fold error (GMFE) < 2.3). Furthermore, interpretability analyses were conducted to provide insights into model decision-making and mitigate the black-box nature of deep learning models. The MFPK model is accessible at https://lmmd.ecust.edu.cn/MFPK.
Screenshot
Publication
Prediction of Intravenous Pharmacokinetic Parameters across Multiple Species by a Multifidelity Deep Learning Framework
Prediction of Intravenous Pharmacokinetic Parameters across Multiple Species by a Multifidelity Deep Learning FrameworkJournal of Chemical Information and Modeling2026
Aggregate score
Citations
Altmetric
Ratings
No ratings
Check update
Tag
Machine learning
Molecular interactions, pathways and networks
Systems Biology & Omics
Public health and epidemiology
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