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

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.

From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Our collaborator, Reaxense, aids in their synthesis and provision.

The library includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal docking poses, affinity scores, and activity scores, providing a comprehensive overview.

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

Fig. 1. The sreening 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.

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

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:

NF-kappa-B essential modulator (NEMO), also known as Inhibitor of nuclear factor kappa-B kinase subunit gamma, plays a pivotal role in the NF-kappa-B signaling pathway. This pathway is crucial for immune response, cell survival, and inflammation. NEMO facilitates the activation of NF-kappa-B by mediating the phosphorylation and degradation of its inhibitors. It uniquely binds to both 'Lys-63'-linked and linear polyubiquitin, with a preference for the latter, highlighting its versatile role in cellular signaling.

Therapeutic significance:

NEMO is implicated in a range of diseases, including Ectodermal dysplasia and immunodeficiency, Immunodeficiency 33, Incontinentia pigmenti, and systemic autoinflammatory disease. These conditions underscore the protein's critical role in immune regulation and development. Understanding NEMO's function could pave the way for innovative treatments targeting these genetic disorders, offering hope for affected individuals.