Focused On-demand Library for Cornulin

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.

In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best docking poses, affinity scores, and activity scores, providing a comprehensive overview.

We utilise our cutting-edge, exclusive workflow to develop focused 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

Q9UBG3

UPID:

CRNN_HUMAN

Alternative names:

53 kDa putative calcium-binding protein; 53 kDa squamous epithelial-induced stress protein; 58 kDa heat shock protein; Squamous epithelial heat shock protein 53; Tumor-related protein

Alternative UPACC:

Q9UBG3; B2RE60; Q8N613

Background:

Cornulin, also known as a 53 kDa putative calcium-binding protein, plays a crucial role in promoting cell proliferation and G1/S cell cycle progression. It is instrumental in regulating the pro-inflammatory cytokine response through activation of NFKB1 and PI3K/AKT signaling pathways. This protein's involvement in cellular stress responses, particularly in squamous epithelial cells, underscores its biological significance.

Therapeutic significance:

Given its association with esophageal cancer, understanding Cornulin's function could pave the way for innovative therapeutic approaches. Its role in cell proliferation and cycle progression, coupled with disease susceptibility linked to gene variants, highlights its potential as a target for cancer treatment strategies.