Focused On-demand Library for Nuclear factor NF-kappa-B p105 subunit

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.


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 includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.


We utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize 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
P19838

UPID:
NFKB1_HUMAN

ALTERNATIVE NAMES:
DNA-binding factor KBF1; EBP-1; Nuclear factor of kappa light polypeptide gene enhancer in B-cells 1

ALTERNATIVE UPACC:
P19838; A8K5Y5; B3KVE8; Q68D84; Q86V43; Q8N4X7; Q9NZC0

BACKGROUND:
Nuclear factor NF-kappa-B p105 subunit, recognized by alternative names such as DNA-binding factor KBF1 and EBP-1, is crucial for regulating immune and inflammatory responses. It achieves this by forming active complexes that bind to DNA and modulate gene expression. The protein's ability to act as both an activator and repressor of transcription underscores its versatility and importance in cellular signaling pathways.

THERAPEUTIC SIGNIFICANCE:
Understanding the role of the Nuclear factor NF-kappa-B p105 subunit could open doors to potential therapeutic strategies. Its involvement in Immunodeficiency, common variable, 12, with autoimmunity, underscores its significance in immune regulation and presents an opportunity for developing treatments targeting autoimmune and inflammatory diseases.

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