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.

Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed by our partner Reaxense.

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

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage activity and selectivity.

Our library stands out due to several important features:

The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.
Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.
Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.
Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.

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.