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Related Concept Videos

G Protein-coupled Receptors01:15

G Protein-coupled Receptors

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G Protein-Coupled Receptors or GPCRs are membrane-bound receptors that transiently associate with heterotrimeric G proteins and induce an appropriate response to sensory stimuli such as light, odors, hormones, cytokines, or neurotransmitters.
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Transducer Mechanism: G Protein–Coupled Receptors01:30

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G Protein–Coupled Receptors (GPCRs) are membrane-bound receptors that transiently associate with heterotrimeric G proteins and induce an appropriate response to various stimuli. GPCRs regulate critical physiological pathways and are excellent drug targets for treating diseases such as diabetes, cancer, obesity, depression, or Alzheimer's. Nearly 35% of approved drugs implement their therapeutic effects by selectively interacting with specific GPCRs.
GPCRs are also called heptahelical,...
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G-protein Coupled Receptors01:21

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G-protein coupled receptors are ligand binding receptors that indirectly affect changes in the cell. The actual receptor is a single polypeptide that transverses the cell membrane seven times creating intracellular and extracellular loops. The extracellular loops create a ligand specific pocket which binds to neurotransmitters or hormones. The intracellular loops holds onto the G-protein.
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GPCRs Regulate Adenylyl Cylase Activity01:09

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Some GPCRs transmit signals through adenylyl cyclase (AC), a transmembrane enzyme. AC helps synthesize second messenger cyclic adenosine monophosphate (cAMP). AC catalyzes cyclization reaction and converts ATP to cAMP by releasing a pyrophosphate. The pyrophosphate is further hydrolyzed to phosphate by the enzyme pyrophosphatase, which drives cAMP synthesis to completion. However, cAMP is rapidly degraded to 5′ AMP by the enzymes phosphodiesterase (PDE), preventing overstimulation of...
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GPCR Desensitization01:12

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G protein-coupled receptor (GPCR) signaling plays a crucial role in cell functioning. GPCR desensitization is an equally essential process. It allows cells to respond to changing environments and regain sensitivity to new stimuli while preventing unnecessary stimulation when no longer needed. Prolonged exposure to stimuli leads to GPCR desensitization. It involves blocking the receptors from binding and activating additional G proteins. This inhibits activation of downstream effectors, thereby...
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Ligand Binding Sites02:40

Ligand Binding Sites

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Proteins are dynamic macromolecules that carry out a wide variety of essential processes; however, the activities of most proteins depend on their interactions with other molecules or ions, known as ligands.
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Updated: Feb 17, 2026

Parallel Interrogation of β-Arrestin2 Recruitment for Ligand Screening on a GPCR-Wide Scale using PRESTO-Tango Assay
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Ligand-Based Methods in GPCR Computer-Aided Drug Design.

Paul C D Hawkins1, Gunther Stahl2

  • 1OpenEye Scientific Software, 9 Bisbee Court, Suite D, Santa Fe, NM, 87508, USA.

Methods in Molecular Biology (Clifton, N.J.)
|December 1, 2017
PubMed
Summary
This summary is machine-generated.

This chapter details ROCS and EON, powerful 3D ligand-based shape similarity methods for drug discovery. These tools aid in identifying potential lead compounds by analyzing molecular shape and scoring similarities.

Keywords:
EONLBLDLead discoveryOMEGAROCSShape similarity

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Area of Science:

  • Computational chemistry
  • Cheminformatics
  • Drug discovery

Background:

  • 3D ligand-based methods are crucial for virtual screening.
  • Shape similarity and scoring are key parameters in identifying potential drug candidates.
  • ROCS and EON offer advanced capabilities in this domain.

Purpose of the Study:

  • To describe the ROCS (Rapid Overlay of Chemical Structures) and EON (Estimation ofтімOverlap) methods.
  • To explain the operational principles and validation data for ROCS and EON.
  • To outline the database preparation steps for utilizing these shape analysis tools.

Main Methods:

  • Description of ROCS and EON algorithms for 3D shape comparison.
  • Presentation of validation datasets demonstrating method performance.
  • Guidance on creating and optimizing molecular databases for shape-based screening.

Main Results:

  • ROCS and EON demonstrate robust performance in shape similarity and scoring.
  • Validation data supports the reliability of these methods.
  • Successful application examples in prospective lead discovery are summarized.

Conclusions:

  • ROCS and EON are effective tools for 3D ligand-based virtual screening.
  • Proper database preparation is essential for optimal performance.
  • These methods facilitate efficient lead discovery in drug development programs.