Focused On-demand Library for Endothelin-1

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.

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

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

P05305

UPID:

EDN1_HUMAN

Alternative names:

Preproendothelin-1

Alternative UPACC:

P05305; Q96DA1

Background:

Endothelin-1, also known as Preproendothelin-1, is a potent vasoconstrictor peptide produced by endothelial cells. It plays a crucial role in vascular homeostasis by binding to G-protein coupled receptors EDNRA and EDNRB, activating several downstream signaling pathways, including PTK2B, BCAR1, BCAR3, RAP1, and RHOA in glomerular mesangial cells. Additionally, it interacts with the DEAR/FBXW7-AS1 receptor, highlighting its multifaceted role in biological systems.

Therapeutic significance:

Endothelin-1's involvement in diseases such as 'Question mark ears, isolated' and 'Auriculocondylar syndrome 3' underscores its potential as a target for therapeutic intervention. These conditions, characterized by craniofacial and auricular abnormalities, point to the protein's significant role in developmental processes. Understanding the role of Endothelin-1 could open doors to potential therapeutic strategies.