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.


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.


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
Q9Y2X8

UPID:
UB2D4_HUMAN

ALTERNATIVE NAMES:
E2 ubiquitin-conjugating enzyme D4; HBUCE1; Ubiquitin carrier protein D4; Ubiquitin-protein ligase D4

ALTERNATIVE UPACC:
Q9Y2X8; A4D1V0

BACKGROUND:
The Ubiquitin-conjugating enzyme E2 D4, also referred to as HBUCE1, Ubiquitin carrier protein D4, and Ubiquitin-protein ligase D4, is integral to protein ubiquitination. It efficiently accepts ubiquitin from the E1 complex, facilitating its attachment to target proteins. Its ability to promote polyubiquitination across all 7 ubiquitin Lys residues, with a preference for 'Lys-11' and 'Lys-48' linkages, highlights its pivotal role in cellular processes.

THERAPEUTIC SIGNIFICANCE:
Exploring the functionalities of Ubiquitin-conjugating enzyme E2 D4 unveils new avenues for therapeutic intervention.

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