AIMC Topic: Receptors, Adrenergic, beta-2

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Integrative residue-intuitive machine learning and MD Approach to Unveil Allosteric Site and Mechanism for β2AR.

Nature communications Sep 16, 2024
Allosteric drugs offer a new avenue for modern drug design. However, the identification of cryptic allosteric sites presents a formidable challenge. Following the allostery nature of residue-driven conformation transition, we propose a state-of-the-a...
Humans Machine Learning Drug Design Molecular Dynamics Simulation Protein Conformation Receptors, Adrenergic, beta-2 Allosteric Site Allosteric Regulation
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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 Receptors, G-Protein-Coupled Molecular Dynamics Simulation Protein Conformation Receptors, Adrenergic, beta-2
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Multi-Step Protocol for Automatic Evaluation of Docking Results Based on Machine Learning Methods--A Case Study of Serotonin Receptors 5-HT(6) and 5-HT(7).

Journal of chemical information and modeling Apr 8, 2015
Molecular docking, despite its undeniable usefulness in computer-aided drug design protocols and the increasing sophistication of tools used in the prediction of ligand-protein interaction energies, is still connected with a problem of effective resu...
Machine Learning Algorithms Molecular Docking Simulation Ligands Automation Protein Conformation Receptors, Adrenergic, beta-2 Receptors, Serotonin
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Identifying shared hub genes in LIRI and MASLD through bioinformatics analysis and machine learning.

Scientific reports May 27, 2025
Patients with metabolic dysfunction-associated steatotic liver disease (MASLD) are more susceptible to liver ischemia-reperfusion injury (LIRI), complicating liver surgery outcomes. This study aimed to uncover shared hub genes and mechanisms linking ...
Humans Machine Learning Gene Expression Profiling Gene Regulatory Networks Computational Biology Liver Reperfusion Injury Chemokine CCL2 Liver Transplantation Non-alcoholic Fatty Liver Disease Receptors, Adrenergic, beta-2
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Combined docking and machine learning identify key molecular determinants of ligand pharmacological activity on β2 adrenoceptor.

Pharmacology research & perspectives Oct 1, 2022
G protein-coupled receptors (GPCRs) are valuable therapeutic targets for many diseases. A central question of GPCR drug discovery is to understand what determines the agonism or antagonism of ligands that bind them. Ligands exert their action via the...
Humans Machine Learning Molecular Docking Simulation Drug Discovery Ligands Receptors, Adrenergic, beta-2
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