Focused On-demand Library for Mitogen-activated protein kinase kinase kinase 14

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better 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.


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
Q99558

UPID:
M3K14_HUMAN

ALTERNATIVE NAMES:
NF-kappa-beta-inducing kinase; Serine/threonine-protein kinase NIK

ALTERNATIVE UPACC:
Q99558; A8K2D8; D3DX67; Q8IYN1

BACKGROUND:
The protein Mitogen-activated protein kinase kinase kinase 14, known for its alternative names NF-kappa-beta-inducing kinase and Serine/threonine-protein kinase NIK, is exclusively involved in activating NF-kappa-B. This activation is crucial for the transcriptional activity of NF-kappa-B, influencing the immune system's response through the non-canonical pathway.

THERAPEUTIC SIGNIFICANCE:
Exploring the functions of Mitogen-activated protein kinase kinase kinase 14 offers a promising avenue for developing new therapeutic approaches. Its unique role in the activation of NF-kappa-B through the non-canonical pathway makes it an attractive target for drug discovery, aiming to regulate immune and inflammatory responses.

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