Focused On-demand Library for Endothelin-1

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.

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 use our state-of-the-art dedicated workflow for designing focused 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 is unique due to several crucial aspects:

Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.
By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.
The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.
Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.

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.