AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Phosphate-regulating neutral endopeptidase PHEX

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced activity, selectivity, and safety.

We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Our partner Reaxense helps in synthesizing and delivering these compounds.

The library includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal docking poses, affinity scores, and activity scores, providing a comprehensive overview.

Our top-notch dedicated system is used to design specialised libraries for enzymes.

 Fig. 1. The sreening 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

Reaxense

upacc

P78562

UPID:

PHEX_HUMAN

Alternative names:

Metalloendopeptidase homolog PEX; Vitamin D-resistant hypophosphatemic rickets protein; X-linked hypophosphatemia protein

Alternative UPACC:

P78562; O00678; Q13646; Q2M325; Q93032; Q99827

Background:

Phosphate-regulating neutral endopeptidase PHEX, also known as Metalloendopeptidase homolog PEX, plays a pivotal role in bone mineralization and renal phosphate reabsorption. It functions by cleaving SIBLING-derived ASARM peptides, which are crucial for regulating osteogenic cell differentiation and promoting dentin mineralization. The protein's activity is essential for the proper biological functioning of these peptides, influencing skeletal development and phosphate metabolism.

Therapeutic significance:

PHEX's malfunction is directly linked to Hypophosphatemic rickets, X-linked dominant, a disorder impairing phosphate uptake due to abnormal sodium phosphate cotransport regulation. This condition manifests in skeletal deformities and growth failure, highlighting the protein's critical role in bone health. Understanding the role of Phosphate-regulating neutral endopeptidase PHEX could open doors to potential therapeutic strategies for treating bone mineralization disorders and improving phosphate metabolism.

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