AIMC Topic: Permeability

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Breaking the Barriers: Machine-Learning-Based c-RASAR Approach for Accurate Blood-Brain Barrier Permeability Prediction.

Journal of chemical information and modeling May 3, 2024
The intricate nature of the blood-brain barrier (BBB) poses a significant challenge in predicting drug permeability, which is crucial for assessing central nervous system (CNS) drug efficacy and safety. This research utilizes an innovative approach, ...
Humans Machine Learning Permeability Quantitative Structure-Activity Relationship Blood-Brain Barrier Discriminant Analysis
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Application of parallel artificial membrane permeability assay technique and chemometric modeling for blood-brain barrier permeability prediction of protein kinase inhibitors.

Future medicinal chemistry Apr 19, 2024
This study aims to investigate the passive diffusion of protein kinase inhibitors through the blood-brain barrier (BBB) and to develop a model for their permeability prediction. We used the parallel artificial membrane permeability assay to obtain ...
Protein Kinase Inhibitors Membranes, Artificial Permeability Quantitative Structure-Activity Relationship Support Vector Machine Humans Blood-Brain Barrier
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Machine Learning Exploration of the Relationship Between Drugs and the Blood-Brain Barrier: Guiding Molecular Modification.

Pharmaceutical research Apr 11, 2024
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).
Hydrogen Bonding Drug Design Acyclovir Central Nervous System Agents Permeability Machine Learning Ceftriaxone Humans Blood-Brain Barrier
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Artificial intelligence for skin permeability prediction: deep learning.

Journal of drug targeting Feb 1, 2024
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 ...
Humans Deep Learning Skin Neural Networks, Computer Artificial Intelligence Permeability
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Multi_CycGT: A Deep Learning-Based Multimodal Model for Predicting the Membrane Permeability of Cyclic Peptides.

Journal of medicinal chemistry Jan 25, 2024
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...
Cell Membrane Permeability Peptides, Cyclic Chemistry, Pharmaceutical Deep Learning Permeability
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Combining SILCS and Artificial Intelligence for High-Throughput Prediction of the Passive Permeability of Drug Molecules.

Journal of chemical information and modeling Sep 8, 2023
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...
Chemistry, Pharmaceutical Cell Membrane Permeability Permeability Ligands Artificial Intelligence
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Improving measurement of blood-brain barrier permeability with reduced scan time using deep-learning-derived capillary input function.

NeuroImage Jul 26, 2023
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...
Permeability Humans Capillary Permeability Blood-Brain Barrier Contrast Media Deep Learning Retrospective Studies Magnetic Resonance Imaging Reproducibility of Results
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High-Fidelity Permeability and Porosity Prediction Using Deep Learning With the Self-Attention Mechanism.

IEEE transactions on neural networks and learning systems Jul 6, 2023
Accurate estimation of reservoir parameters (e.g., permeability and porosity) helps to understand the movement of underground fluids. However, reservoir parameters are usually expensive and time-consuming to obtain through petrophysical experiments o...
Neural Networks, Computer Algorithms Deep Learning Porosity Permeability
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Stacked ensemble machine learning for porosity and absolute permeability prediction of carbonate rock plugs.

Scientific reports Jun 17, 2023
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...
Machine Learning Algorithms Carbonates Porosity Permeability
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Machine learning based dynamic consensus model for predicting blood-brain barrier permeability.

Computers in biology and medicine Apr 28, 2023
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...
Consensus Reproducibility of Results Permeability Machine Learning Blood-Brain Barrier
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