Focused On-demand Library for Ferroxidase HEPHL1

Focused On-demand Libraries - Reaxense 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 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.

We utilise our cutting-edge, exclusive workflow to develop focused 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

Q6MZM0

UPID:

HPHL1_HUMAN

Alternative names:

Hephaestin-like protein 1

Alternative UPACC:

Q6MZM0; Q3C1W7

Background:

Ferroxidase HEPHL1, also known as Hephaestin-like protein 1, is a copper-binding glycoprotein pivotal in iron metabolism. It exhibits ferroxidase activity, catalyzing the oxidation of Fe(2+) to Fe(3+) efficiently without releasing harmful radical oxygen species. This process is crucial for maintaining cellular iron homeostasis.

Therapeutic significance:

The protein's association with 'Abnormal hair, joint laxity, and developmental delay', a disease marked by sparse and brittle hair, cognitive and speech difficulties, and increased joint mobility, underscores its clinical relevance. Understanding the role of Ferroxidase HEPHL1 could open doors to potential therapeutic strategies for managing this autosomal recessive disorder.