The ability of a compound to permeate across the blood-brain barrier (BBB) is a significant factor for central nervous system drug development. Thus, for speeding up the drug discovery process, it is crucial to perform high-throughput screenings to p...
Journal of controlled release : official journal of the Controlled Release Society
36334857
This perspective article draws a distinction between some of the well-known drug classification systems and a "Chemistry Classification System" (CCS). Rather than have drug classification based on some simple properties like solubility and permeabili...
Environmental science and pollution research international
36538229
Gas breakthrough pressure is a significant parameter for the gas exploration and safety evaluation of engineering barrier systems in the carbon dioxide storage, remediation of contaminated sites, and deep geological repository for disposal of high-le...
The blood-brain barrier (BBB) is an important defence mechanism that restricts disease-causing pathogens and toxins to enter the brain from the bloodstream. In recent years, many in silico methods were proposed for predicting BBB permeability, howeve...
This study employs a stacked ensemble machine learning approach to predict carbonate rocks' porosity and absolute permeability with various pore-throat distributions and heterogeneity. Our dataset consists of 2D slices from 3D micro-CT images of four...
PURPOSE: In Dynamic contrast-enhanced MRI (DCE-MRI), Arterial Input Function (AIF) has been shown to be a significant contributor to uncertainty in the estimation of kinetic parameters. This study is to assess the feasibility of using a deep learning...
Journal of chemical information and modeling
37682640
Membrane permeability of drug molecules plays a significant role in the development of new therapeutic agents. Accordingly, methods to predict the passive permeability of drug candidates during a medicinal chemistry campaign offer the potential to ac...
Cyclic peptides are gaining attention for their strong binding affinity, low toxicity, and ability to target "undruggable" proteins; however, their therapeutic potential against intracellular targets is constrained by their limited membrane permeabil...
BACKGROUND AND OBJECTIVE: Researchers have put in significant laboratory time and effort in measuring the permeability coefficient (Kp) of xenobiotics. To develop alternative approaches to this labour-intensive procedure, predictive models have been ...
OBJECTIVE: This study aimed to improve the efficiency of pharmacotherapy for CNS diseases by optimizing the ability of drug molecules to penetrate the Blood-Brain Barrier (BBB).