Deep Learning Reveals Endogenous Sterols as Allosteric Modulators of the GPCR-Gα Interface

Abstract excerpt

<h4>ABSTRACT</h4> Endogenous intracellular allosteric modulators of GPCRs remain largely unexplored, with limited binding and phenotype data available. This gap arises from the lack of robust computational methods for unbiased cavity identification, cavity-specific ligand design, synthesis, and validation across GPCR topology. Here, we developed Gcoupler, an AI-driven generalized computational toolkit that levera...

Topics

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• Databases, Protein
• Eukaryotic Cells
• GTP-Binding Proteins
• Molecular Sequence Annotation
• Protein Conformation, alpha-Helical
• Protein Conformation, beta-Strand
• Protein Interaction Domains and Motifs
• Small Molecule Libraries

Identifiers and source

Literature Corpus work

9fc6f71e-5de3-59cd-b8f5-241ea1d6ca88

DOI

10.1101/2023.02.14.528587