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Serotonin 5-HT2 Receptor Antagonists

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Computational design of thermostabilizing point mutations for G protein-coupled receptors.

eLife 29927385
Engineering of GPCR constructs with improved thermostability is a key for successful structural and biochemical studies of this transmembrane protein family, targeted by 40% of all therapeutic drugs. Here we introduce a comprehensive computational ap...
Amino Acid Sequence Animals Binding Sites Crystallography, X-Ray Gene Expression Humans Kinetics Machine Learning Models, Molecular Point Mutation Protein Binding Protein Conformation, alpha-Helical Protein Conformation, beta-Strand Protein Engineering Protein Interaction Domains and Motifs Protein Stability Receptor, Serotonin, 5-HT2C Sequence Alignment Sequence Homology, Amino Acid Serotonin 5-HT2 Receptor Agonists Serotonin 5-HT2 Receptor Antagonists Thermodynamics
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AlphaFold2 structures guide prospective ligand discovery.

Science (New York, N.Y.) 38753765
AlphaFold2 (AF2) models have had wide impact but mixed success in retrospective ligand recognition. We prospectively docked large libraries against unrefined AF2 models of the σ and serotonin 2A (5-HT2A) receptors, testing hundreds of new molecules a...
Cryoelectron Microscopy Deep Learning Drug Design Drug Discovery Humans Ligands Molecular Docking Simulation Protein Conformation Protein Folding Receptor, Serotonin, 5-HT2A Receptors, sigma Serotonin 5-HT2 Receptor Agonists Serotonin 5-HT2 Receptor Antagonists Small Molecule Libraries
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Assessing the effects of 5-HT and 5-HT receptor antagonists on DOI-induced head-twitch response in male rats using marker-less deep learning algorithms.

Pharmacological reports : PR 39602080
BACKGROUND: Serotonergic psychedelics, which display a high affinity and specificity for 5-HT receptors like 2,5-dimethoxy-4-iodoamphetamine (DOI), reliably induce a head-twitch response in rodents characterized by paroxysmal, high-frequency head rot...
Algorithms Amphetamines Animals Deep Learning Dose-Response Relationship, Drug Hallucinogens Head Movements Male Rats Receptor, Serotonin, 5-HT2A Serotonin 5-HT2 Receptor Antagonists Serotonin Antagonists
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