AIMC Topic: Blood-Brain Barrier
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Prediction of the Extent of Blood-Brain Barrier Transport Using Machine Learning and Integration into the LeiCNS-PK3.0 Model.
Pharmaceutical research
Feb 10, 2025
INTRODUCTION: The unbound brain-to-plasma partition coefficient (K) is an essential parameter for predicting central nervous system (CNS) drug disposition using physiologically-based pharmacokinetic (PBPK) modeling. K values for specific compounds ar...
Optimizing kinase and PARP inhibitor combinations through machine learning and in silico approaches for targeted brain cancer therapy.
Molecular diversity
Jan 22, 2025
The drug combination is an attractive approach for cancer treatment. PARP and kinase inhibitors have recently been explored against cancer cells, but their combination has not been investigated comprehensively. In this study, we used various drug com...
Uncovering blood-brain barrier permeability: a comparative study of machine learning models using molecular fingerprints, and SHAP explainability.
SAR and QSAR in environmental research
Jan 8, 2025
This study illustrates the use of chemical fingerprints with machine learning for blood-brain barrier (BBB) permeability prediction. Employing the Blood Brain Barrier Database (B3DB) dataset for BBB permeability prediction, we extracted nine differen...
NeuTox 2.0: A hybrid deep learning architecture for screening potential neurotoxicity of chemicals based on multimodal feature fusion.
Environment international
Dec 28, 2024
Chemically induced neurotoxicity is a critical aspect of chemical safety assessment. Traditional and costly experimental methods call for the development of high-throughput virtual screening. However, the small datasets of neurotoxicity have limited ...
Transparent Machine Learning Model to Understand Drug Permeability through the Blood-Brain Barrier.
Journal of chemical information and modeling
Nov 18, 2024
The blood-brain barrier (BBB) selectively regulates the passage of chemical compounds into and out of the central nervous system (CNS). As such, understanding the permeability of drug molecules through the BBB is key to treating neurological diseases...
HiDDEN: a machine learning method for detection of disease-relevant populations in case-control single-cell transcriptomics data.
Nature communications
Nov 2, 2024
In case-control single-cell RNA-seq studies, sample-level labels are transferred onto individual cells, labeling all case cells as affected, when in reality only a small fraction of them may actually be perturbed. Here, using simulations, we demonstr...
Exploring blood-brain barrier passage using atomic weighted vector and machine learning.
Journal of molecular modeling
Nov 1, 2024
CONTEXT: This study investigates the potential of leveraging molecular properties, as determined by MD-LOVIs software and machine learning techniques, to predict the ability of compounds to cross the blood-brain barrier (BBB). Accurate prediction of ...
A Practical Method for Predicting Compound Brain Concentration-Time Profiles: Combination of PK Modeling and Machine Learning.
Molecular pharmaceutics
Sep 26, 2024
Given the aging populations in advanced countries globally, many pharmaceutical companies have focused on developing central nervous system (CNS) drugs. However, due to the blood-brain barrier, drugs do not easily reach the target area in the brain. ...
DeepBP: A transformer-based model for identifying blood-brain barrier penetrating peptides with data augmentation using feedback GAN.
Journal of advanced research
Aug 5, 2024
INTRODUCTION: The blood-brain barrier (BBB) serves as a critical structural barrier and impedes the entry of most neurotherapeutic drugs into the brain. This poses substantial challenges for central nervous system (CNS) drug development, as there is ...
Neurological insights into brain-targeted cancer therapy and bioinspired microrobots.
Drug discovery today
Jul 17, 2024
Cancer, a multifaceted and pernicious disease, continuously challenges medicine, requiring innovative treatments. Brain cancers pose unique and daunting challenges due to the intricacies of the central nervous system and the blood-brain barrier. In t...
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