AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Inhibitor of nuclear factor kappa-B kinase subunit epsilon

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense 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 our partner 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 sreening 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.

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

Reaxense

upacc

Q14164

UPID:

IKKE_HUMAN

Alternative names:

Inducible I kappa-B kinase

Alternative UPACC:

Q14164; D3DT78; Q3B754; Q3KR43; Q5JTS6

Background:

The Inhibitor of nuclear factor kappa-B kinase subunit epsilon, also known as Inducible I kappa-B kinase, plays a pivotal role in the immune response to viral infections. It activates key signaling pathways such as type I IFN, NF-kappa-B, and STAT, crucial for the production of pro-inflammatory and antiviral genes. This kinase is involved in the phosphorylation of several important molecules, including IRFs and STAT1, facilitating their role in immune defense and inflammation.

Therapeutic significance:

Understanding the role of Inhibitor of nuclear factor kappa-B kinase subunit epsilon could open doors to potential therapeutic strategies. Its involvement in critical signaling pathways offers a promising target for modulating immune responses, potentially aiding in the treatment of viral infections and inflammatory conditions.

Looking for more information on this library or underlying technology? Fill out the form below and we'll be in touch with all the details you need.
Thank you! Your submission has been received!
Oops! Something went wrong while submitting the form.
No Spam. Cancel Anytime.