Focused On-demand Library for Nuclear factor NF-kappa-B p105 subunit

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved 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 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.

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

Fig. 1. The sreening workflow of Receptor.AI

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost 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

P19838

UPID:

NFKB1_HUMAN

Alternative names:

DNA-binding factor KBF1; EBP-1; Nuclear factor of kappa light polypeptide gene enhancer in B-cells 1

Alternative UPACC:

P19838; A8K5Y5; B3KVE8; Q68D84; Q86V43; Q8N4X7; Q9NZC0

Background:

The Nuclear factor NF-kappa-B p105 subunit, also known as DNA-binding factor KBF1, EBP-1, and Nuclear factor of kappa light polypeptide gene enhancer in B-cells 1, plays a pivotal role in immune response, inflammation, and cell growth. It forms part of the NF-kappa-B complex, acting as a transcriptional activator or repressor depending on its dimerization state. The protein is involved in key biological processes through its binding to specific DNA sequences, influencing gene expression.

Therapeutic significance:

Given its central role in immunity and inflammation, the Nuclear factor NF-kappa-B p105 subunit is implicated in Immunodeficiency, common variable, 12, with autoimmunity. This disease highlights the protein's potential as a target for therapeutic intervention, aiming to modulate immune responses and treat autoimmune conditions.