Focused On-demand Library for Ubiquitin carboxyl-terminal hydrolase 44

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.


From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Reaxense aids in their synthesis and provision.


Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.


We use our state-of-the-art dedicated workflow for designing focused 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
Q9H0E7

UPID:
UBP44_HUMAN

ALTERNATIVE NAMES:
Deubiquitinating enzyme 44; Ubiquitin thioesterase 44; Ubiquitin-specific-processing protease 44

ALTERNATIVE UPACC:
Q9H0E7; B2RDW3

BACKGROUND:
Ubiquitin-specific-processing protease 44, with alternative names such as Ubiquitin thioesterase 44, is crucial for cell cycle regulation, specifically by preventing premature activation of the APC/C complex through CDC20 deubiquitination. It also plays roles in DNA damage response, nucleotide excision repair by deubiquitinating DDB2, and promotes FOXP3 stabilization, crucial for regulatory T-cell function.

THERAPEUTIC SIGNIFICANCE:
Exploring the functions of Ubiquitin-specific-processing protease 44 offers a promising avenue for developing novel therapeutic interventions.

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