Focused On-demand Library for Elafin

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.

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.

We use our state-of-the-art dedicated workflow for designing focused 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.

Key features that set our library apart include:

The Receptor.AI platform integrates extensive information about the target protein, such as historical experiments, academic research, known ligands, and structural insights, thereby increasing the likelihood of identifying highly relevant compounds.
The platform’s sophisticated molecular simulations are designed to discover potential binding sites, ensuring that our focused library is optimal for the discovery of allosteric inhibitors and binders for cryptic pockets.
With over 50 customisable AI models, verified through extensive testing in commercial drug discovery and research, Receptor.AI is efficient, reliable, and precise. These models are essential in the production of our focused libraries.
Receptor.AI not only produces focused libraries but also provides full services and solutions at every stage of preclinical drug discovery, with a success-based pricing structure that aligns our interests with the success of your project.

partner

Reaxense

upacc

P19957

UPID:

ELAF_HUMAN

Alternative names:

Elastase-specific inhibitor; Peptidase inhibitor 3; Protease inhibitor WAP3; Skin-derived antileukoproteinase; WAP four-disulfide core domain protein 14

Alternative UPACC:

P19957; E1P618; Q6FG74

Background:

Elafin, also known as Peptidase inhibitor 3 or Skin-derived antileukoproteinase, is a crucial protein with the unique ability to inhibit neutrophil and pancreatic elastase. Its role extends to preventing elastase-mediated tissue proteolysis, showcasing its protective functions in human skin. Elafin's interaction with various receptors, including the inhibition of the alpha-4-beta-2 nicotinic acetylcholine receptor and modulation of ion channels like Kv11.1 and TRPV1, highlights its multifunctional nature.

Therapeutic significance:

Understanding the role of Elafin could open doors to potential therapeutic strategies. Its elastase inhibition capability suggests a protective mechanism against tissue degradation, offering insights into developing treatments for conditions characterized by excessive elastase activity.