Focused On-demand Library for NF-kappa-B inhibitor alpha

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 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 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
P25963

UPID:
IKBA_HUMAN

ALTERNATIVE NAMES:
I-kappa-B-alpha; Major histocompatibility complex enhancer-binding protein MAD3

ALTERNATIVE UPACC:
P25963; B2R8L6

BACKGROUND:
The protein NF-kappa-B inhibitor alpha, known alternatively as I-kappa-B-alpha, serves as a key regulator of the NF-kappa-B signaling pathway. It effectively sequesters NF-kappa-B/REL complexes in the cytoplasm, blocking their nuclear localization signals. Phosphorylation events trigger its ubiquitination and subsequent degradation, facilitating the nuclear translocation of RELA dimers for transcriptional activation.

THERAPEUTIC SIGNIFICANCE:
Mutations in NF-kappa-B inhibitor alpha are implicated in Ectodermal dysplasia and immunodeficiency 2, a condition characterized by impaired ectodermal development and a predisposition to infections. The exploration of NF-kappa-B inhibitor alpha's function offers promising avenues for the development of novel treatments for this and potentially other immune-related disorders.

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