Focused On-demand Library for Endothelial PAS domain-containing protein 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.


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 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 screening 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
Receptor.AI
 
UPACC
Q99814

UPID:
EPAS1_HUMAN

ALTERNATIVE NAMES:
Basic-helix-loop-helix-PAS protein MOP2; Class E basic helix-loop-helix protein 73; HIF-1-alpha-like factor; Hypoxia-inducible factor 2-alpha; Member of PAS protein 2; PAS domain-containing protein 2

ALTERNATIVE UPACC:
Q99814; Q86VA2; Q99630

BACKGROUND:
The Endothelial PAS domain-containing protein 1, also referred to as Hypoxia-inducible factor 2-alpha, is a transcription factor critical for inducing oxygen-regulated genes. It forms a heterodimer with ARNT to bind DNA and regulate gene promoters, including VEGF, which is vital for angiogenesis and endothelial function. This protein's role extends to the development of the blood-brain barrier and activation of Tie-2 tyrosine kinase, indicating its broad impact on vascular biology.

THERAPEUTIC SIGNIFICANCE:
Given its crucial role in familial Erythrocytosis, 4, where it affects gene variants leading to abnormal blood parameters, Endothelial PAS domain-containing protein 1 represents a significant target for therapeutic intervention. Its function in oxygen regulation and vascular development positions it as a key player in devising treatments for vascular diseases and enhancing our understanding of hypoxia-related conditions.

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