Focused On-demand Library for Endothelin-1

Details

Focused On-demand Libraries - Receptor.AI 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 Reaxense.


In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best docking poses, affinity scores, and activity scores, providing a comprehensive overview.


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


 

Fig. 1. The screening 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.


Our library distinguishes itself through several key aspects:


  • The Receptor.AI platform integrates all available data about the target protein, including past experiments, literature data, known ligands, structural information and more. This consolidated approach maximises the probability of prioritising highly relevant compounds.

  • The platform uses sophisticated molecular simulations to identify possible binding sites so that the compounds in the focused library are suitable for discovering allosteric inhibitors and the binders for cryptic pockets.

  • The platform integrates over 50 highly customisable AI models, which are thoroughly tested and validated on a multitude of commercial drug discovery programs and research projects. It is designed to be efficient, reliable and accurate. All this power is utilised when producing the focused libraries.

  • In addition to producing the focused libraries, Receptor.AI provides services and end-to-end solutions at every stage of preclinical drug discovery. The pricing model is success-based, which reduces your risks and leverages the mutual benefits of the project's success.

PARTNER
Receptor.AI
 
UPACC
P05305

UPID:
EDN1_HUMAN

ALTERNATIVE NAMES:
Preproendothelin-1

ALTERNATIVE UPACC:
P05305; Q96DA1

BACKGROUND:
The protein Endothelin-1, with its alternative name Preproendothelin-1, serves as a critical endothelium-derived vasoconstrictor. It is a probable ligand for receptors EDNRA and EDNRB, initiating a cascade of reactions in glomerular mesangial cells, including the activation of PTK2B, BCAR1, BCAR3, and GTPases RAP1 and RHOA. Its binding to the DEAR/FBXW7-AS1 receptor further illustrates its complex involvement in cellular signaling.

THERAPEUTIC SIGNIFICANCE:
Given Endothelin-1's association with 'Question mark ears, isolated' and 'Auriculocondylar syndrome 3', its study offers promising avenues for therapeutic development. These genetic disorders, marked by distinct craniofacial and ear malformations, highlight the protein's importance in developmental pathways. Exploring Endothelin-1's function could lead to innovative treatments.

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