AIMC Topic: Biological Transport

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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 ...
Drug Delivery Systems Animals Biological Transport Artificial Intelligence Brain Blood-Brain Barrier
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An Effective Plant Small Secretory Peptide Recognition Model Based on Feature Correction Strategy.

Journal of chemical information and modeling Aug 29, 2023
Plant small secretory peptides (SSPs) play an important role in the regulation of biological processes in plants. Accurately predicting SSPs enables efficient exploration of their functions. Traditional experimental verification methods are very reli...
Peptides Biological Transport Electric Power Supplies Machine Learning Research Design
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Mass-Spec, Cryo-EM and AI join forces for a close look at the transporter complex in cilia.

The EMBO journal Dec 15, 2022
The intraflagellar transport (IFT) complex transports components between the cytoplasm and the ciliary tip. Two studies now report on the atomic structure of IFT-B, the core of IFT, using cutting-edge technology, such as cross-linking mass spectromet...
Mass Spectrometry Biological Transport Flagella Cilia Cryoelectron Microscopy Artificial Intelligence
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Exploring Deep Learning of Quantum Chemical Properties for Absorption, Distribution, Metabolism, and Excretion Predictions.

Journal of chemical information and modeling Jun 27, 2022
Quantum mechanical (QM) descriptors of small molecules have wide applicability in understanding organic reactivity and molecular properties, but the substantial compute cost required for QM calculations limits their broad usage. Here, we investigate...
Neural Networks, Computer Animals Rats Biological Transport Drug Discovery Deep 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...
Humans Machine Learning Caco-2 Cells Membrane Transport Proteins Permeability Linear Models Biological Transport
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Biological Membrane-Penetrating Peptides: Computational Prediction and Applications.

Frontiers in cellular and infection microbiology Mar 25, 2022
Peptides comprise a versatile class of biomolecules that present a unique chemical space with diverse physicochemical and structural properties. Some classes of peptides are able to naturally cross the biological membranes, such as cell membrane and ...
Cell Membrane Cell-Penetrating Peptides Algorithms Biological Transport Artificial Intelligence
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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 ...
Biological Transport Amines Databases, Factual Blood-Brain Barrier Molecular Structure Neural Networks, Computer Machine Learning Humans
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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...
Pharmaceutical Preparations Neural Networks, Computer Biological Transport Blood-Brain Barrier Models, Molecular Quantitative Structure-Activity Relationship Quantum Theory
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Artificial intelligence could alert for focal skeleton/bone marrow uptake in Hodgkin's lymphoma patients staged with FDG-PET/CT.

Scientific reports May 17, 2021
To develop an artificial intelligence (AI)-based method for the detection of focal skeleton/bone marrow uptake (BMU) in patients with Hodgkin's lymphoma (HL) undergoing staging with FDG-PET/CT. The results of the AI in a separate test group were comp...
Biopsy Bone Marrow Neural Networks, Computer Radiopharmaceuticals Musculoskeletal System Hodgkin Disease Artificial Intelligence Fluorodeoxyglucose F18 Child Biological Transport Female Skeleton Middle Aged Young Adult Multimodal Imaging Aged Humans Adult Adolescent Positron Emission Tomography Computed Tomography Aged, 80 and over Male
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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...
Permeability Organic Chemicals Molecular Structure Models, Biological Humans Algorithms Workflow Blood-Brain Barrier Biological Transport Neural Networks, Computer Animals
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