Focused On-demand Library for Ferritin heavy chain

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.

The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by our partner 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.

We use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost activity and selectivity.

Our library stands out due to several important features:

The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.
Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.
Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.
Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.

partner

Reaxense

upacc

P02794

UPID:

FRIH_HUMAN

Alternative names:

Cell proliferation-inducing gene 15 protein

Alternative UPACC:

P02794; B3KNR5; Q3KRA8; Q3SWW1

Background:

Ferritin heavy chain, also known as Cell proliferation-inducing gene 15 protein, plays a crucial role in iron storage and homeostasis. It stores iron in a soluble, non-toxic form, has ferroxidase activity, and is vital for delivering iron to cells. This protein's ability to mediate iron uptake is especially important in the developing kidney.

Therapeutic significance:

Hemochromatosis 5, a disorder of iron metabolism leading to iron overload and organ failure, is linked to mutations affecting Ferritin heavy chain. Understanding the role of Ferritin heavy chain could open doors to potential therapeutic strategies for managing iron-related disorders.