AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Endothelial PAS domain-containing protein 1

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved 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.

Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.

We employ our advanced, specialised process to create targeted libraries for enzymes.

 Fig. 1. The sreening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance 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

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:

Endothelial PAS domain-containing protein 1, known as Hypoxia-inducible factor 2-alpha, plays a pivotal role in oxygen regulation within cells. It activates genes under low oxygen conditions, including those involved in vascular endothelial growth factor (VEGF) expression, crucial for blood vessel and lung tubular system development. It also contributes to the formation of the blood-brain barrier and activates the Tie-2 tyrosine kinase expression, essential for endothelial cell function.

Therapeutic significance:

The protein's involvement in Erythrocytosis, familial, 4, a disorder characterized by elevated serum hemoglobin and hematocrit, highlights its potential as a therapeutic target. Understanding the role of Endothelial PAS domain-containing protein 1 could open doors to potential therapeutic strategies for blood-related disorders and diseases involving vascular and lung abnormalities.

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