Focused On-demand Library for Hephaestin

Details

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior 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 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 screening 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.


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
Q9BQS7

UPID:
HEPH_HUMAN

ALTERNATIVE NAMES:
-

ALTERNATIVE UPACC:
Q9BQS7; B1AJX8; D3DVT7; E9PHN8; O75180; Q6UW45; Q9C058

BACKGROUND:
The protein Hephaestin, with the unique identifier Q9BQS7, is instrumental in the body's iron management system. It functions as a ferroxidase, converting iron from its ferrous (II) form to the ferric (III) form, a critical step for iron to be properly utilized and transported in the body. Hephaestin's role extends to maintaining copper balance, highlighting its significance in essential mineral homeostasis.

THERAPEUTIC SIGNIFICANCE:
The exploration of Hephaestin's function presents a promising avenue for therapeutic innovation. Given its critical role in managing iron and copper levels, targeting Hephaestin could lead to breakthroughs in treating diseases like anemia and copper overload disorders. Advancements in understanding Hephaestin's biological activities could pave the way for novel therapeutic approaches, benefiting individuals with mineral homeostasis impairments.

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