AIMC Topic: Blood-Brain Barrier
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Designing drugs optimized for both blood-brain barrier permeation and intra-cerebral partition.
Expert opinion on drug discovery
Dec 25, 2023
INTRODUCTION: With the increasing incidence and prevalence of neurological disorders globally, there is a paramount need for new pharmacotherapies. BBB effectively protects the brain but raises a profound challenge to drug permeation, with less than ...
DeepGRID: Deep Learning Using GRID Descriptors for BBB Prediction.
Journal of chemical information and modeling
Aug 28, 2023
Deep Learning approaches are able to automatically extract relevant features from the input data and capture nonlinear relationships between the input and output. In this work, we present the GRID-derived AI (GrAId) descriptors, a simple modification...
Rapid Quantification of Microvessels of Three-Dimensional Blood-Brain Barrier Model Using Optical Coherence Tomography and Deep Learning Algorithm.
Biosensors
Aug 15, 2023
The blood-brain barrier (BBB) is a selective barrier that controls the transport between the blood and neural tissue features and maintains brain homeostasis to protect the central nervous system (CNS). models can be useful to understand the role of...
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...
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...
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...
Machine learning and deep learning in data-driven decision making of drug discovery and challenges in high-quality data acquisition in the pharmaceutical industry.
Future medicinal chemistry
Dec 23, 2021
Predicting novel small molecule bioactivities for the target deconvolution, hit-to-lead optimization in drug discovery research, requires molecular representation. Previous reports have demonstrated that machine learning (ML) and deep learning (DL) h...
Prediction of Blood-Brain Barrier Penetration (BBBP) Based on Molecular Descriptors of the Free-Form and In-Blood-Form Datasets.
Molecules (Basel, Switzerland)
Dec 7, 2021
The blood-brain barrier (BBB) controls the entry of chemicals from the blood to the brain. Since brain drugs need to penetrate the BBB, rapid and reliable prediction of BBB penetration (BBBP) is helpful for drug development. In this study, free-form ...
Quantum Artificial Neural Network Approach to Derive a Highly Predictive 3D-QSAR Model for Blood-Brain Barrier Passage.
International journal of molecular sciences
Oct 12, 2021
A successful passage of the blood-brain barrier (BBB) is an essential prerequisite for the drug molecules designed to act on the central nervous system. The logarithm of blood-brain partitioning (LogBB) has served as an effective index of molecular B...
Algebraic graph-assisted bidirectional transformers for molecular property prediction.
Nature communications
Jun 10, 2021
The ability of molecular property prediction is of great significance to drug discovery, human health, and environmental protection. Despite considerable efforts, quantitative prediction of various molecular properties remains a challenge. Although s...
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