Journal of chemical information and modeling
Mar 4, 2025
Predicting blood-brain barrier (BBB) penetration is crucial for developing central nervous system (CNS) drugs, representing a significant hurdle in successful clinical phase I studies. One of the most valuable properties for this prediction is the po...
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...
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...
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...
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 ...
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...
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...
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 ...
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. ...
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 ...
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