AIMC Topic: Receptors, G-Protein-Coupled

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Integrated structural modeling and super-resolution imaging resolve GPCR oligomers.

Progress in molecular biology and translational science Dec 6, 2019
Formation of G protein-coupled receptors (GPCRs) dimers and higher order oligomers represents a key mechanism in pleiotropic signaling, yet how individual protomers function within oligomers remains poorly understood. For the Class A/rhodopsin subfam...
Receptors, G-Protein-Coupled Mutation Molecular Dynamics Simulation Protein Binding Computational Biology Support Vector Machine Protein Interaction Mapping Protein Structure, Secondary Protein Multimerization Allosteric Site Ligands Fluorescence Resonance Energy Transfer Crystallography, X-Ray Humans Neural Networks, Computer Algorithms Animals Machine Learning Software
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Development of New Methods Needs Proper Evaluation-Benchmarking Sets for Machine Learning Experiments for Class A GPCRs.

Journal of chemical information and modeling Nov 22, 2019
New computational approaches for virtual screening applications are constantly being developed. However, before a particular tool is used to search for new active compounds, its effectiveness in the type of task must be examined. In this study, we co...
Ligands Receptors, G-Protein-Coupled Benchmarking Drug Evaluation, Preclinical Machine Learning User-Computer Interface
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Big Data Challenges Targeting Proteins in GPCR Signaling Pathways; Combining PTML-ChEMBL Models and [S]GTPγS Binding Assays.

ACS chemical neuroscience Nov 4, 2019
G-protein-coupled receptors (GPCRs), also known as 7-transmembrane receptors, are the single largest class of drug targets. Consequently, a large amount of preclinical assays having GPCRs as molecular targets has been released to public sources like ...
Male Middle Aged Big Data Female Aged Adult Databases, Chemical Cerebral Cortex Guanosine 5'-O-(3-Thiotriphosphate) Serotonin Agents Protein Binding Signal Transduction Receptors, G-Protein-Coupled Humans Machine Learning Sulfur Radioisotopes
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A Machine Learning Approach for the Discovery of Ligand-Specific Functional Mechanisms of GPCRs.

Molecules (Basel, Switzerland) Jun 2, 2019
G protein-coupled receptors (GPCRs) play a key role in many cellular signaling mechanisms, and must select among multiple coupling possibilities in a ligand-specific manner in order to carry out a myriad of functions in diverse cellular contexts. Muc...
Molecular Dynamics Simulation Ligands Receptor, Serotonin, 5-HT2A Quantitative Structure-Activity Relationship Binding Sites Drug Discovery Protein Binding Receptors, G-Protein-Coupled Algorithms Molecular Docking Simulation Drug Design Humans Machine Learning
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Exploring the Potential of Spherical Harmonics and PCVM for Compounds Activity Prediction.

International journal of molecular sciences May 2, 2019
Biologically active chemical compounds may provide remedies for several diseases. Meanwhile, Machine Learning techniques applied to Drug Discovery, which are cheaper and faster than wet-lab experiments, have the capability to more effectively identif...
Animals Humans Drug Discovery Machine Learning Support Vector Machine Databases, Protein Algorithms Receptors, G-Protein-Coupled
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Applications of machine learning in GPCR bioactive ligand discovery.

Current opinion in structural biology Apr 18, 2019
GPCRs constitute the largest druggable family having targets for 475 Food and Drug Administration (FDA) approved drugs. As GPCRs are of great interest to pharmaceutical industry, enormous efforts are being expended to find relevant and potent GPCR li...
Machine Learning Drug Design Humans Drug Discovery Receptors, G-Protein-Coupled Ligands
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Automated discovery of GPCR bioactive ligands.

Current opinion in structural biology Mar 23, 2019
While G-protein-coupled receptors (GPCRs) constitute the largest class of membrane proteins, structures and endogenous ligands of a large portion of GPCRs remain unknown. Because of the involvement of GPCRs in various signaling pathways and physiolog...
Receptors, G-Protein-Coupled Molecular Dynamics Simulation Ligands Protein Conformation Molecular Docking Simulation Drug Design Drug Discovery Humans Machine Learning
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Predicting drug-target interactions using Lasso with random forest based on evolutionary information and chemical structure.

Genomics Dec 11, 2018
The identification of drug-target interactions has great significance for pharmaceutical scientific research. Since traditional experimental methods identifying drug-target interactions is costly and time-consuming, the use of machine learning method...
Machine Learning Position-Specific Scoring Matrices Receptors, G-Protein-Coupled Software Protein Conformation Receptors, Cytoplasmic and Nuclear Drug Development Ion Channels Databases, Protein
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Using machine learning tools for protein database biocuration assistance.

Scientific reports Jul 5, 2018
Biocuration in the omics sciences has become paramount, as research in these fields rapidly evolves towards increasingly data-dependent models. As a result, the management of web-accessible publicly-available databases becomes a central task in biolo...
Receptors, G-Protein-Coupled Data Curation Machine Learning Support Vector Machine Databases, Protein
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Agonists of G-Protein-Coupled Odorant Receptors Are Predicted from Chemical Features.

The journal of physical chemistry letters Apr 17, 2018
Predicting the activity of chemicals for a given odorant receptor is a longstanding challenge. Here the activity of 258 chemicals on the human G-protein-coupled odorant receptor (OR)51E1, also known as prostate-specific G-protein-coupled receptor 2 (...
Neoplasm Proteins Models, Molecular Drug Evaluation, Preclinical Fatty Acids Humans Protein Binding Ligands Machine Learning Mice Receptors, Odorant Animals Receptors, G-Protein-Coupled
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