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Permeability

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Machine Learning in Drug Development for Neurological Diseases: A Review of Blood Brain Barrier Permeability Prediction Models.

Molecular informatics
The blood brain barrier (BBB) is an endothelial-derived structure which restricts the movement of certain molecules between the general somatic circulatory system to the central nervous system (CNS). While the BBB maintains homeostasis by regulating ...

A merged molecular representation deep learning method for blood-brain barrier permeability prediction.

Briefings in bioinformatics
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...

Relational graph convolutional networks for predicting blood-brain barrier penetration of drug molecules.

Bioinformatics (Oxford, England)
MOTIVATION: Evaluating the blood-brain barrier (BBB) permeability of drug molecules is a critical step in brain drug development. Traditional methods for the evaluation require complicated in vitro or in vivo testing. Alternatively, in silico predict...

Ensemble modeling with machine learning and deep learning to provide interpretable generalized rules for classifying CNS drugs with high prediction power.

Briefings in bioinformatics
The trade-off between a machine learning (ML) and deep learning (DL) model's predictability and its interpretability has been a rising concern in central nervous system-related quantitative structure-activity relationship (CNS-QSAR) analysis. Many st...

Effects of Microabrasion Prior to In-office Bleaching on Hydrogen Peroxide Permeability, Color Change, and Enamel Morphology.

Operative dentistry
PURPOSE: This study evaluated hydrogen peroxide (HP) diffusion within the pulp chamber, as well as color change and the surface morphology of teeth subjected to various microabrasion (MA) protocols associated or not with in-office (IO) bleaching.

LightBBB: computational prediction model of blood-brain-barrier penetration based on LightGBM.

Bioinformatics (Oxford, England)
MOTIVATION: Identification of blood-brain barrier (BBB) permeability of a compound is a major challenge in neurotherapeutic drug discovery. Conventional approaches for BBB permeability measurement are expensive, time-consuming and labor-intensive. BB...

Blood Brain Barrier Permeability Prediction Using Machine Learning Techniques: An Update.

Current pharmaceutical biotechnology
Blood Brain Barrier (BBB) is the collection of vessels of blood with special properties of permeability that allow a limited range of drug and compounds to pass through it. The BBB plays a vital role in maintaining balance between intracellular and e...

Improved Prediction of Blood-Brain Barrier Permeability Through Machine Learning with Combined Use of Molecular Property-Based Descriptors and Fingerprints.

The AAPS journal
Blood-brain barrier (BBB) permeability of a compound determines whether the compound can effectively enter the brain. It is an essential property which must be accounted for in drug discovery with a target in the brain. Several computational methods ...

Network pharmacology-based analysis of Chinese herbal Naodesheng formula for application to Alzheimer's disease.

Chinese journal of natural medicines
Naodesheng (NDS) formula, which consists of Rhizoma Chuanxiong, Lobed Kudzuvine, Carthamus tinctorius, Radix Notoginseng, and Crataegus pinnatifida, is widely applied for the treatment of cardio/cerebrovascular ischemic diseases, ischemic stroke, and...

An intelligent detecting system for permeability prediction of MBR.

Water science and technology : a journal of the International Association on Water Pollution Research
The membrane bioreactor (MBR) has been widely used to purify wastewater in wastewater treatment plants. However, a critical difficulty of the MBR is membrane fouling. To reduce membrane fouling, in this work, an intelligent detecting system is develo...