Focused On-demand Library for Neutrophil elastase

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher activity, selectivity, and safety.

We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by our associate 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 high-tech, dedicated method is applied to construct targeted 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

P08246

UPID:

ELNE_HUMAN

Alternative names:

Bone marrow serine protease; Elastase-2; Human leukocyte elastase; Medullasin; PMN elastase

Alternative UPACC:

P08246; P09649; Q6B0D9; Q6LDP5

Background:

Neutrophil elastase, also known as Bone marrow serine protease, Elastase-2, Human leukocyte elastase, Medullasin, and PMN elastase, plays a pivotal role in the immune system. It modifies the functions of natural killer cells, monocytes, and granulocytes, and is involved in the inhibition of C5a-dependent neutrophil enzyme release and chemotaxis. Additionally, it possesses the ability to kill E.coli and digest ompA in E.coli and K.pneumoniae, showcasing its antimicrobial properties.

Therapeutic significance:

Neutrophil elastase is linked to diseases such as Cyclic haematopoiesis and Severe congenital neutropenia 1, autosomal dominant, both of which involve hematopoiesis disorders. Understanding the role of Neutrophil elastase could open doors to potential therapeutic strategies for these conditions, highlighting its importance in medical research and drug discovery.