Focused On-demand Library for Guanylate-binding protein 5

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced activity, selectivity, and safety.


The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by Reaxense.


The library features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.


We use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance activity and selectivity.


Several key aspects differentiate our library:


  • Receptor.AI compiles an all-encompassing dataset on the target protein, including historical experiments, literature data, known ligands, and structural insights, maximising the chances of prioritising the most pertinent compounds.

  • The platform employs state-of-the-art molecular simulations to identify potential binding sites, ensuring the focused library is primed for discovering allosteric inhibitors and binders of concealed pockets.

  • Over 50 customisable AI models, thoroughly evaluated in various drug discovery endeavours and research projects, make Receptor.AI both efficient and accurate. This technology is integral to the development of our focused libraries.

  • In addition to generating focused libraries, Receptor.AI offers a full range of services and solutions for every step of preclinical drug discovery, with a pricing model based on success, thereby reducing risk and promoting joint project success.

PARTNER
Receptor.AI
 
UPACC
Q96PP8

UPID:
GBP5_HUMAN

ALTERNATIVE NAMES:
GBP-TA antigen; GTP-binding protein 5; Guanine nucleotide-binding protein 5

ALTERNATIVE UPACC:
Q96PP8; B2RCE1; Q86TM5

BACKGROUND:
The Guanylate-binding protein 5, also known as GBP5, plays critical roles in innate immunity, acting against a wide range of pathogens. It is unique among its family for its GTP hydrolysis activity without GMP production. GBP5's recruitment to pathogen-containing vacuoles and its subsequent actions are vital for inflammasome assembly, promoting the release of inflammasome ligands from bacteria. This protein is instrumental in the lysis of pathogen-containing vacuoles, leading to pathogen release into the cytosol and the activation of various inflammasomes, including the non-canonical CASP4/CASP11 and AIM2 inflammasomes, as well as the NLRP3 inflammasome in response to specific microbial and soluble agents.

THERAPEUTIC SIGNIFICANCE:
The exploration of Guanylate-binding protein 5's functions offers promising avenues for developing novel therapeutic interventions aimed at bolstering the body's innate defenses against a broad spectrum of infectious agents.

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