Focused On-demand Library for NF-kappa-B essential modulator

Details

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced activity, selectivity, and safety.


We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Reaxense helps in synthesizing and delivering these compounds.


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 top-notch dedicated system is used to design specialised libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage activity and selectivity.


Key features that set our library apart include:


  • The Receptor.AI platform integrates extensive information about the target protein, such as historical experiments, academic research, known ligands, and structural insights, thereby increasing the likelihood of identifying highly relevant compounds.

  • The platform’s sophisticated molecular simulations are designed to discover potential binding sites, ensuring that our focused library is optimal for the discovery of allosteric inhibitors and binders for cryptic pockets.

  • With over 50 customisable AI models, verified through extensive testing in commercial drug discovery and research, Receptor.AI is efficient, reliable, and precise. These models are essential in the production of our focused libraries.

  • Receptor.AI not only produces focused libraries but also provides full services and solutions at every stage of preclinical drug discovery, with a success-based pricing structure that aligns our interests with the success of your project.

PARTNER
Receptor.AI
 
UPACC
Q9Y6K9

UPID:
NEMO_HUMAN

ALTERNATIVE NAMES:
FIP-3; IkB kinase-associated protein 1; Inhibitor of nuclear factor kappa-B kinase subunit gamma; NF-kappa-B essential modifier

ALTERNATIVE UPACC:
Q9Y6K9; Q7LBY6; Q7Z7F1

BACKGROUND:
The NF-kappa-B essential modulator (NEMO), also recognized by names such as FIP-3 and IkB kinase-associated protein 1, is integral to the IKK complex that activates NF-kappa-B. This activation is essential for the cellular response to stress, inflammation, and infection. NEMO's ability to recognize and bind polyubiquitin chains is key to its function in the NF-kappa-B pathway, which is vital for cell survival and immune responses.

THERAPEUTIC SIGNIFICANCE:
Given its central role in immune response and cell regulation, NEMO is linked to several genetic disorders, including various forms of ectodermal dysplasia and immunodeficiency. The protein's involvement in these diseases highlights its potential as a target for therapeutic intervention. Understanding the role of NEMO could open doors to potential therapeutic strategies, offering new avenues for treating these complex conditions.

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