Focused On-demand Library for Inhibitor of nuclear factor kappa-B kinase subunit 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 features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.


Our high-tech, dedicated method is applied to construct targeted libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost activity and selectivity.


Our library is unique due to several crucial aspects:


  • Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.

  • By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.

  • The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.

  • Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.

PARTNER
Receptor.AI
 
UPACC
O15111

UPID:
IKKA_HUMAN

ALTERNATIVE NAMES:
Conserved helix-loop-helix ubiquitous kinase; I-kappa-B kinase 1; Nuclear factor NF-kappa-B inhibitor kinase alpha; Transcription factor 16

ALTERNATIVE UPACC:
O15111; O14666; Q13132; Q5W0I4; Q92467

BACKGROUND:
The protein, known as Inhibitor of nuclear factor kappa-B kinase subunit alpha, plays a crucial role in regulating the NF-kappa-B pathway, which is essential for immune response, growth control, and apoptosis protection. It achieves this by phosphorylating NF-kappa-B inhibitors, leading to their degradation and the activation of NF-kappa-B. Additionally, it participates in the negative feedback of this pathway to limit inflammation.

THERAPEUTIC SIGNIFICANCE:
Given its central role in the NF-kappa-B signaling pathway and its association with genetic conditions such as Cocoon syndrome and Bartsocas-Papas syndrome 2, targeting Inhibitor of nuclear factor kappa-B kinase subunit alpha offers a promising avenue for developing therapies for these and potentially other inflammatory and immune-related diseases.

Looking for more information on this library or underlying technology? Fill out the form below and we will be in touch with all the details you need.