AIMC Topic: Blood-Brain Barrier

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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...
Algorithms Blood-Brain Barrier Animals Humans Neural Networks, Computer Models, Biological Biological Transport Permeability Organic Chemicals Molecular Structure Workflow
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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...
Deep Learning Pharmaceutical Preparations Models, Biological Permeability Cheminformatics Algorithms Databases, Chemical Blood-Brain Barrier Quantitative Structure-Activity Relationship
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Robotic fluidic coupling and interrogation of multiple vascularized organ chips.

Nature biomedical engineering Jan 27, 2020
Organ chips can recapitulate organ-level (patho)physiology, yet pharmacokinetic and pharmacodynamic analyses require multi-organ systems linked by vascular perfusion. Here, we describe an 'interrogator' that employs liquid-handling robotics, custom s...
Blood-Brain Barrier Lung Kidney Humans Brain Equipment Design Skin Heart Intestines Liver Robotics Lab-On-A-Chip Devices Microfluidics Calibration Cell Culture Techniques
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Finding Needles in a Haystack: Determining Key Molecular Descriptors Associated with the Blood-brain Barrier Entry of Chemical Compounds Using Machine Learning.

Molecular informatics Jul 19, 2019
In this paper we used two sets of calculated molecular descriptors to predict blood-brain barrier (BBB) entry of a collection of 415 chemicals. The set of 579 descriptors were calculated by Schrodinger and TopoCluj software. Polly and Triplet softwar...
Quantitative Structure-Activity Relationship Machine Learning Software Algorithms Blood-Brain Barrier Organic Chemicals Models, Molecular
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Improved Classification of Blood-Brain-Barrier Drugs Using Deep Learning.

Scientific reports Jun 19, 2019
Blood-Brain-Barrier (BBB) is a strict permeability barrier for maintaining the Central Nervous System (CNS) homeostasis. One of the most important conditions to judge a CNS drug is to figure out whether it has BBB permeability or not. In the past 20 ...
Support Vector Machine Blood-Brain Barrier Pharmaceutical Preparations Humans Databases as Topic Reproducibility of Results Deep Learning ROC Curve
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In Silico Prediction of Blood-Brain Barrier Permeability of Compounds by Machine Learning and Resampling Methods.

ChemMedChem Sep 21, 2018
The blood-brain barrier (BBB) as a part of absorption protects the central nervous system by separating the brain tissue from the bloodstream. In recent years, BBB permeability has become a critical issue in chemical ADMET prediction, but almost all ...
Support Vector Machine Models, Chemical Permeability Computer Simulation Databases, Chemical Algorithms Blood-Brain Barrier Organic Chemicals
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Improved Prediction of Blood-Brain Barrier Permeability Through Machine Learning with Combined Use of Molecular Property-Based Descriptors and Fingerprints.

The AAPS journal Mar 21, 2018
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 ...
Humans Machine Learning Blood-Brain Barrier Drug Discovery Support Vector Machine Models, Biological Permeability
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Ensemble of expert deep neural networks for spatio-temporal denoising of contrast-enhanced MRI sequences.

Medical image analysis Aug 2, 2017
Dynamic contrast-enhanced MRI (DCE-MRI) is an imaging protocol where MRI scans are acquired repetitively throughout the injection of a contrast agent. The analysis of dynamic scans is widely used for the detection and quantification of blood-brain ba...
Anisotropy Magnetic Resonance Imaging Brain Mapping Image Enhancement Sensitivity and Specificity Blood-Brain Barrier Neural Networks, Computer Contrast Media Algorithms Reproducibility of Results Humans
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Hybridizing Feature Selection and Feature Learning Approaches in QSAR Modeling for Drug Discovery.

Scientific reports May 25, 2017
Quantitative structure-activity relationship modeling using machine learning techniques constitutes a complex computational problem, where the identification of the most informative molecular descriptors for predicting a specific target property play...
Drug Discovery Humans Models, Molecular Machine Learning Chemical Phenomena Software Algorithms Quantitative Structure-Activity Relationship Blood-Brain Barrier Intestinal Absorption
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Prediction of blood-brain barrier permeability of organic compounds.

Doklady. Biochemistry and biophysics Nov 6, 2016
Using fragmental descriptors and artificial neural networks, a predictive model of the relationship between the structure of organic compounds and their blood-brain barrier permeability was constructed and the structural factors affecting the readine...
Molecular Structure Models, Chemical Capillary Permeability Models, Cardiovascular Neural Networks, Computer Drug Discovery Organic Chemicals Blood-Brain Barrier Models, Neurological Animals
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