AIMC Topic: Receptors, G-Protein-Coupled

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A Study on the Robustness and Stability of Explainable Deep Learning in an Imbalanced Setting: The Exploration of the Conformational Space of G Protein-Coupled Receptors.

International journal of molecular sciences Jun 14, 2024
G-protein coupled receptors (GPCRs) are transmembrane proteins that transmit signals from the extracellular environment to the inside of the cells. Their ability to adopt various conformational states, which influence their function, makes them cruci...
Humans Deep Learning Protein Conformation Receptors, Adrenergic, beta-2 Molecular Dynamics Simulation Receptors, G-Protein-Coupled
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Predicting FFAR4 agonists using structure-based machine learning approach based on molecular fingerprints.

Scientific reports Apr 24, 2024
Free Fatty Acid Receptor 4 (FFAR4), a G-protein-coupled receptor, is responsible for triggering intracellular signaling pathways that regulate various physiological processes. FFAR4 agonists are associated with enhancing insulin release and mitigatin...
Bayes Theorem Molecular Dynamics Simulation Receptors, G-Protein-Coupled Binding Sites Ligands Machine Learning Humans Protein Binding Molecular Docking Simulation
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Machine learning approaches to predict TAS2R receptors for bitterants.

Biotechnology and bioengineering Apr 8, 2024
Bitter taste involves the detection of diverse chemical compounds by a family of G protein-coupled receptors, known as taste receptor type 2 (TAS2R). It is often linked to toxins and harmful compounds and in particular bitter taste receptors particip...
Taste Receptors, Type 2 Receptors, G-Protein-Coupled Taste Machine Learning Ligands Humans
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Inferring molecular inhibition potency with AlphaFold predicted structures.

Scientific reports Apr 8, 2024
Even though in silico drug ligand-based methods have been successful in predicting interactions with known target proteins, they struggle with new, unassessed targets. To address this challenge, we propose an approach that integrates structural data ...
Humans Machine Learning Receptors, G-Protein-Coupled Ligands
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AI-driven GPCR analysis, engineering, and targeting.

Current opinion in pharmacology Jan 13, 2024
This article investigates the role of recent advances in Artificial Intelligence (AI) to revolutionise the study of G protein-coupled receptors (GPCRs). AI has been applied to many areas of GPCR research, including the application of machine learning...
Machine Learning Receptors, G-Protein-Coupled Artificial Intelligence Humans
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Classification of tastants: A deep learning based approach.

Molecular informatics Nov 9, 2023
Predicting the taste of molecules is of critical importance in the food and beverages, flavor, and pharmaceutical industries for the design and screening of new tastants. In this work, we have built deep learning models to classify sweet, bitter, and...
Receptors, G-Protein-Coupled Deep Learning Taste
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Predicting GPR40 Agonists with A Deep Learning-Based Ensemble Model.

ChemistryOpen Jul 5, 2023
Recent studies have identified G protein-coupled receptor 40 (GPR40) as a promising target for treating type 2 diabetes mellitus, and GPR40 agonists have several superior effects over other hypoglycemic drugs, including cardiovascular protection and ...
Deep Learning Humans Hypoglycemic Agents Receptors, G-Protein-Coupled Diabetes Mellitus, Type 2
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The application of artificial intelligence to accelerate G protein-coupled receptor drug discovery.

British journal of pharmacology May 26, 2023
The application of artificial intelligence (AI) approaches to drug discovery for G protein-coupled receptors (GPCRs) is a rapidly expanding area. Artificial intelligence can be used at multiple stages during the drug discovery process, from aiding ou...
Ligands Receptors, G-Protein-Coupled Animals Drug Discovery Machine Learning Humans Artificial Intelligence
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GPCRLigNet: rapid screening for GPCR active ligands using machine learning.

Journal of computer-aided molecular design Feb 25, 2023
Molecules with bioactivity towards G protein-coupled receptors represent a subset of the vast space of small drug-like molecules. Here, we compare machine learning models, including dilated graph convolutional networks, that conduct binary classifica...
Molecular Docking Simulation Receptors, G-Protein-Coupled Machine Learning High-Throughput Screening Assays Ligands
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Deep-Learning-Enhanced Diffusion Imaging Assay for Resolving Local-Density Effects on Membrane Receptors.

Analytical chemistry Jan 30, 2023
G-protein-coupled receptor (GPCR) density at the cell surface is thought to regulate receptor function. Spatially resolved measurements of local-density effects on GPCRs are needed but technically limited by density heterogeneity and mobility of memb...
Ligands Signal Transduction Deep Learning Drug Inverse Agonism Receptors, G-Protein-Coupled Cell Membrane
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