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 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.
The library includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.
We use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.
Fig. 1. The sreening workflow of Receptor.AI
The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize activity and selectivity.
Key features that set our library apart include:
partner
Reaxense
upacc
Q9BQS7
UPID:
HEPH_HUMAN
Alternative names:
-
Alternative UPACC:
Q9BQS7; B1AJX8; D3DVT7; E9PHN8; O75180; Q6UW45; Q9C058
Background:
Hephaestin, identified by its gene symbol Q9BQS7, plays a crucial role in iron metabolism, acting as a ferroxidase that facilitates the conversion of ferrous (II) to ferric ion (III). This process is essential for iron homeostasis and is closely linked to copper transport within the body. Hephaestin's activity is pivotal in mediating iron efflux in conjunction with ferroportin 1, ensuring proper iron distribution and preventing iron overload.
Therapeutic significance:
Understanding the role of Hephaestin could open doors to potential therapeutic strategies. Its involvement in iron and copper homeostasis positions it as a key target for addressing disorders related to metal metabolism, such as anemia and Wilson's disease. By elucidating Hephaestin's mechanisms, novel treatments for these conditions could be developed, offering hope for patients suffering from metal-related disorders.