AIMC Topic: Receptors, G-Protein-Coupled

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Prediction of GPCR-Ligand Binding Using Machine Learning Algorithms.

Computational and mathematical methods in medicine Jan 30, 2018
We propose a novel method that predicts binding of G-protein coupled receptors (GPCRs) and ligands. The proposed method uses hub and cycle structures of ligands and amino acid motif sequences of GPCRs, rather than the 3D structure of a receptor or si...
Ligands False Positive Reactions Binding Sites Amino Acid Motifs Receptors, G-Protein-Coupled Area Under Curve Quercetin Sequence Analysis, Protein Humans Machine Learning Software Algorithms Reproducibility of Results ROC Curve Protein Binding
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Classification of G-protein coupled receptors based on a rich generation of convolutional neural network, N-gram transformation and multiple sequence alignments.

Amino acids Nov 18, 2017
Sequence classification is crucial in predicting the function of newly discovered sequences. In recent years, the prediction of the incremental large-scale and diversity of sequences has heavily relied on the involvement of machine-learning algorithm...
Receptors, G-Protein-Coupled Amino Acid Sequence Sequence Alignment Sequence Analysis, Protein Reproducibility of Results Models, Theoretical Databases, Protein Neural Networks, Computer Machine Learning Algorithms
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SELF-BLM: Prediction of drug-target interactions via self-training SVM.

PloS one Feb 13, 2017
Predicting drug-target interactions is important for the development of novel drugs and the repositioning of drugs. To predict such interactions, there are a number of methods based on drug and target protein similarity. Although these methods, such ...
Proteins Receptors, G-Protein-Coupled Internet Pharmaceutical Preparations Protein Binding Molecular Targeted Therapy Humans Computational Biology Models, Theoretical Algorithms Support Vector Machine Reproducibility of Results
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GGIP: Structure and sequence-based GPCR-GPCR interaction pair predictor.

Proteins Jun 8, 2016
G Protein-Coupled Receptors (GPCRs) are important pharmaceutical targets. More than 30% of currently marketed pharmaceutical medicines target GPCRs. Numerous studies have reported that GPCRs function not only as monomers but also as homo- or hetero-d...
Area Under Curve Models, Molecular Amino Acid Sequence Binding Sites Protein Structure, Secondary Protein Multimerization Protein Interaction Domains and Motifs Mice Support Vector Machine Databases, Protein Receptors, G-Protein-Coupled Animals ROC Curve Protein Binding Humans
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Deciphering the Complexity of Ligand-Protein Recognition Pathways Using Supervised Molecular Dynamics (SuMD) Simulations.

Journal of chemical information and modeling Apr 14, 2016
Molecular recognition is a crucial issue when aiming to interpret the mechanism of known active substances as well as to develop novel active candidates. Unfortunately, simulating the binding process is still a challenging task because it requires cl...
Ligands Cell Membrane Protein Conformation Protein Binding Receptors, G-Protein-Coupled Molecular Dynamics Simulation Supervised Machine Learning
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G-Protein-Coupled Receptor 35 Mediates Human Saphenous Vein Vascular Smooth Muscle Cell Migration and Endothelial Cell Proliferation.

Journal of vascular research Apr 12, 2016
Vascular smooth muscle cell (VSMC) migration and proliferation is central to neointima formation in vein graft failure following coronary artery bypass. However, there are currently no pharmacological interventions that prevent vein graft failure thr...
Aminosalicylic Acids Naphthols Purinones Saphenous Vein Myocytes, Smooth Muscle Signal Transduction Humans rho-Associated Kinases Endothelial Cells Cell Movement Thiazolidines Time Factors rhoA GTP-Binding Protein Actin Cytoskeleton Dose-Response Relationship, Drug Hydrazones Cell Proliferation Muscle, Smooth, Vascular Receptors, G-Protein-Coupled Thiourea HEK293 Cells
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Virtual screening of umami peptides during sufu ripening based on machine learning and molecular docking to umami receptor T1R1/T1R3.

Food chemistry Sep 15, 2025
Umami peptides might significantly contribute to the taste of sufu. However, the inefficiencies of traditional identification methods had great limitations. This study explored a new approach for umami peptides characterization in sufu. Combining pep...
Flavoring Agents Glycine max Soy Foods Humans Machine Learning Molecular Docking Simulation Peptides Receptors, G-Protein-Coupled Amino Acid Sequence Taste
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Spatiotemporal calcium signaling patterns underlying opposing effects of histamine and TAS2R agonists in airway smooth muscle.

American journal of physiology. Lung cellular and molecular physiology Jul 1, 2025
Intracellular calcium (Ca) release via phospholipase C (PLC) following G-protein-coupled receptor (GPCR) activation is typically linked to membrane depolarization and airway smooth muscle (ASM) contraction. However, recent findings show that bitter t...
Humans Animals Receptors, G-Protein-Coupled Calcium Chloroquine Taste Receptors, Type 2 Histamine Flufenamic Acid Myocytes, Smooth Muscle Respiratory System Calcium Signaling Muscle, Smooth
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EnGCI: enhancing GPCR-compound interaction prediction via large molecular models and KAN network.

BMC biology May 15, 2025
BACKGROUND: Identifying GPCR-compound interactions (GCI) plays a significant role in drug discovery and chemogenomics. Machine learning, particularly deep learning, has become increasingly influential in this domain. Large molecular models, due to th...
Drug Discovery Deep Learning Receptors, G-Protein-Coupled Neural Networks, Computer Models, Molecular Machine Learning
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Deep learning in GPCR drug discovery: benchmarking the path to accurate peptide binding.

Briefings in bioinformatics Mar 4, 2025
Deep learning (DL) methods have drastically advanced structure-based drug discovery by directly predicting protein structures from sequences. Recently, these methods have become increasingly accurate in predicting complexes formed by multiple protein...
Deep Learning Protein Binding Receptors, G-Protein-Coupled Benchmarking Humans Peptides Drug Discovery Ligands
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