Focused On-demand Library for B-cell scaffold protein with ankyrin repeats

Focused On-demand Libraries - Reaxense 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.

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 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.

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

Fig. 1. The sreening workflow of Receptor.AI

Our methodology employs molecular simulations to explore a wide array of proteins, capturing their dynamic states both individually and within complexes. Through ensemble virtual screening, we address conformational mobility, uncovering binding sites within functional regions and remote allosteric locations. This thorough exploration ensures no potential mechanism of action is overlooked, aiming to discover novel therapeutic targets and lead compounds across an extensive spectrum of biological functions.

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

Q8NDB2

UPID:

BANK1_HUMAN

Alternative names:

Alternative UPACC:

Q8NDB2; A8K7W8; B0F3S2; Q8N5K8; Q8NB56; Q8WYN5; Q9NWP2

Background:

The B-cell scaffold protein with ankyrin repeats plays a pivotal role in B-cell receptor (BCR)-induced calcium mobilization, essential for B-cell function. It facilitates the phosphorylation of IP3 receptors 1 and 2, mediated by Lyn, a critical step in the signaling pathways that regulate B-cell activation and response.

Therapeutic significance:

Given its involvement in systemic lupus erythematosus, a complex autoimmune disorder, understanding the B-cell scaffold protein with ankyrin repeats could unveil novel therapeutic targets. Its role in autoimmune regulation highlights its potential in developing treatments for systemic lupus erythematosus and related autoimmune conditions.