Focused On-demand Library for Riboflavin kinase

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.

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

Q969G6

UPID:

RIFK_HUMAN

Alternative names:

ATP:riboflavin 5'-phosphotransferase; Flavokinase

Alternative UPACC:

Q969G6; Q5JSG9; Q9NUT7

Background:

Riboflavin kinase, also known as ATP:riboflavin 5'-phosphotransferase or Flavokinase, plays a pivotal role in cellular metabolism by catalyzing the phosphorylation of riboflavin (vitamin B2) to form flavin-mononucleotide (FMN). This enzyme is the rate-limiting step in the synthesis of FAD, a coenzyme essential for various biochemical reactions. Riboflavin kinase is crucial for TNF-induced reactive oxygen species (ROS) production, linking TNFRSF1A and CYBA to NADPH oxidase activation.

Therapeutic significance:

Understanding the role of Riboflavin kinase could open doors to potential therapeutic strategies. Its essential function in ROS production and the synthesis of FAD highlights its potential as a target for modulating oxidative stress-related conditions and metabolic disorders.