Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better 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.


In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best docking poses, affinity scores, and activity scores, providing a comprehensive overview.


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
Q5VV17

UPID:
OTUD1_HUMAN

ALTERNATIVE NAMES:
DUBA-7

ALTERNATIVE UPACC:
Q5VV17

BACKGROUND:
The enzyme OTU domain-containing protein 1, known alternatively as DUBA-7, is integral to deubiquitinating 'Lys-63'-linked polyubiquitin chains, converting them to monoubiquitin. This process is essential for mRNA stability and translation, particularly for mRNAs with abundant rare codons, by mediating the deubiquitination of ribosomal protein RPS10/eS10. It plays a key role in antagonizing the ubiquitination by ZNF598, facilitating polysome formation and translation, and preventing the activation of the ribosome quality control (RQC) pathway.

THERAPEUTIC SIGNIFICANCE:
Understanding the role of OTU domain-containing protein 1 could open doors to potential therapeutic strategies.

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