AIMC Topic: Permeability

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Machine learning-based models for predicting gas breakthrough pressure of porous media with low/ultra-low permeability.

Environmental science and pollution research international Dec 20, 2022
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...
Porosity Carbon Dioxide Permeability Machine Learning Algorithms
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Perspective on a chemistry classification system for AI-assisted formulation development.

Journal of controlled release : official journal of the Controlled Release Society Nov 11, 2022
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...
Solubility Permeability Artificial Intelligence Machine Learning
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Trivariate Linear Regression and Machine Learning Prediction of Possible Roles of Efflux Transporters in Estimated Intestinal Permeability Values of 301 Disparate Chemicals.

Biological & pharmaceutical bulletin May 27, 2022
A system for predicting apparent bidirectional permeability (P) across Caco-2 cells of diverse chemicals has been reported. The present study aimed to investigate the relationship between in silico-generated P (from apical to basal side, P) for 301 s...
Caco-2 Cells Biological Transport Linear Models Membrane Transport Proteins Permeability Humans Machine Learning
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DeepBBBP: High Accuracy Blood-brain-barrier Permeability Prediction with a Mixed Deep Learning Model.

Molecular informatics Apr 25, 2022
Blood-brain-barrier permeability (BBBP) is an important property that is used to establish the drug-likeness of a molecule, as it establishes whether the molecule can cross the BBB when desired. It also eliminates those molecules which are not suppos...
Neural Networks, Computer Machine Learning Blood-Brain Barrier Deep Learning Permeability
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Revolutionizing Membrane Design Using Machine Learning-Bayesian Optimization.

Environmental science & technology Dec 30, 2021
Polymeric membrane design is a multidimensional process involving selection of membrane materials and optimization of fabrication conditions from an infinite candidate space. It is impossible to explore the entire space by trial-and-error experimenta...
Water Bayes Theorem Machine Learning Permeability Membranes, Artificial
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Prediction of the Blood-Brain Barrier (BBB) Permeability of Chemicals Based on Machine-Learning and Ensemble Methods.

Chemical research in toxicology May 28, 2021
The ability of chemicals to enter the blood-brain barrier (BBB) is a key factor for central nervous system (CNS) drug development. Although many models for BBB permeability prediction have been developed, they have insufficient accuracy (ACC) and sen...
Permeability Humans Blood-Brain Barrier Organic Chemicals Machine Learning
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Artificial neural network approach for predicting blood brain barrier permeability based on a group contribution method.

Computer methods and programs in biomedicine Jan 15, 2021
BACKGROUND AND OBJECTIVE: The purpose of this study was to develop a quantitative structure-activity relationship (QSAR) model for the prediction of blood brain barrier (BBB) permeability by using artificial neural networks (ANN) in combination with ...
Quantitative Structure-Activity Relationship Blood-Brain Barrier Permeability Neural Networks, Computer Databases, Factual
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Towards Deep Neural Network Models for the Prediction of the Blood-Brain Barrier Permeability for Diverse Organic Compounds.

Molecules (Basel, Switzerland) Dec 13, 2020
Permeation through the blood-brain barrier (BBB) is among the most important processes controlling the pharmacokinetic properties of drugs and other bioactive compounds. Using the fragmental (substructural) descriptors representing the occurrence num...
Humans Neural Networks, Computer Molecular Structure Workflow Animals Algorithms Biological Transport Organic Chemicals Models, Biological Blood-Brain Barrier Permeability
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Machine learning based white matter models with permeability: An experimental study in cuprizone treated in-vivo mouse model of axonal demyelination.

NeuroImage Oct 6, 2020
The intra-axonal water exchange time (τ), a parameter associated with axonal permeability, could be an important biomarker for understanding and treating demyelinating pathologies such as Multiple Sclerosis. Diffusion-Weighted MRI (DW-MRI) is sensiti...
Corpus Callosum Monoamine Oxidase Inhibitors Cuprizone Demyelinating Diseases Diffusion Magnetic Resonance Imaging Animals Monte Carlo Method Image Processing, Computer-Assisted White Matter Machine Learning Permeability Axons Mice Computer Simulation Microscopy, Electron Disease Models, Animal
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A Recurrent Neural Network model to predict blood-brain barrier permeability.

Computational biology and chemistry Sep 24, 2020
The rapid development of computational methods and the increasing volume of chemical and biological data have contributed to an immense growth in chemical research. This field of study is known as "chemoinformatics," which is a discipline that uses m...
Models, Biological Deep Learning Quantitative Structure-Activity Relationship Algorithms Databases, Chemical Pharmaceutical Preparations Cheminformatics Permeability Blood-Brain Barrier
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