Focused On-demand Library for Alpha/beta hydrolase domain-containing protein 17B

Details

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior activity, selectivity and safety.


Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed 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.


Our high-tech, dedicated method is applied to construct targeted libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve 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
Q5VST6

UPID:
AB17B_HUMAN

ALTERNATIVE NAMES:
-

ALTERNATIVE UPACC:
Q5VST6; A8KAJ5; Q5VST7; Q86YB6; Q8IY03; Q9Y377

BACKGROUND:
The Alpha/beta hydrolase domain-containing protein 17B, with its unique enzymatic activities, including depalmitoylating activity towards several proteins like DLG4/PSD95 and NRAS, is pivotal in modulating protein interactions and signaling pathways. By altering the palmitoylation status of these proteins, it influences cellular dynamics and has implications in neural plasticity and signaling.

THERAPEUTIC SIGNIFICANCE:
The exploration of Alpha/beta hydrolase domain-containing protein 17B's functions offers promising avenues for drug discovery. Given its critical role in modulating protein palmitoylation, targeting this protein could lead to innovative treatments for diseases where protein localization and signaling are altered, such as in certain neurodegenerative diseases and cancers.

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