Focused On-demand Library for Proto-oncogene c-Rel

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.

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

Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.

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

Fig. 1. The sreening 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

Reaxense

upacc

Q04864

UPID:

REL_HUMAN

Alternative names:

Alternative UPACC:

Q04864; Q17RU2; Q2PNZ7; Q6LDY0

Background:

Proto-oncogene c-Rel, encoded by the gene with accession number Q04864, plays a pivotal role in differentiation and lymphopoiesis. It is part of the NF-kappa-B transcription factor complex, crucial for processes such as inflammation, immunity, and cell growth. NF-kappa-B's activity is regulated through various mechanisms, including phosphorylation by IKKs, which leads to its release from the NF-kappa-B inhibitor (I-kappa-B) and subsequent nuclear translocation.

Therapeutic significance:

The protein's involvement in Immunodeficiency 92, a disorder marked by severe immune system dysfunction, underscores its therapeutic potential. Targeting the pathways regulating c-Rel's activity could offer new strategies for treating this and related immune disorders.