Focused On-demand Library for Frataxin, mitochondrial

Focused On-demand Libraries - Reaxense 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.

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 features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.

We employ our advanced, specialised process to create targeted 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.

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

Q16595

UPID:

FRDA_HUMAN

Alternative names:

Friedreich ataxia protein

Alternative UPACC:

Q16595; A8MXJ6; C9JJ89; O15545; O95656; Q15294; Q5VZ01

Background:

Frataxin, mitochondrial, known as the Friedreich ataxia protein, plays a pivotal role in cellular iron homeostasis. It is crucial for the assembly of iron-sulfur clusters, components essential for mitochondrial electron transport and enzymatic processes. Frataxin facilitates the transfer of persulfides and iron, aiding in the synthesis of these clusters, and exhibits antioxidant properties by catalyzing the oxidation of Fe(2+) to Fe(3+).

Therapeutic significance:

Friedreich ataxia, a degenerative disease linked to frataxin deficiency, highlights the protein's therapeutic potential. Understanding frataxin's function and its involvement in iron-sulfur cluster assembly opens avenues for targeted treatments aimed at mitigating the progression of this debilitating condition.