Focused On-demand Library for Pyridoxine-5'-phosphate oxidase

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced 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.

Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.

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

Q9NVS9

UPID:

PNPO_HUMAN

Alternative names:

Pyridoxamine-phosphate oxidase

Alternative UPACC:

Q9NVS9; B4E0V0; B4E152; B4E1D7; D3DTT9

Background:

Pyridoxine-5'-phosphate oxidase, also known as Pyridoxamine-phosphate oxidase, plays a crucial role in the metabolism of vitamin B6. It catalyzes the conversion of pyridoxine 5'-phosphate (PNP) and pyridoxamine 5'-phosphate (PMP) into pyridoxal 5'-phosphate (PLP), a vital coenzyme in various enzymatic reactions.

Therapeutic significance:

The enzyme's deficiency leads to Pyridoxine-5'-phosphate oxidase deficiency, a severe neonatal epileptic encephalopathy. This condition, resistant to conventional anticonvulsants, highlights the enzyme's critical role in neurological health and underscores the potential for targeted therapeutic strategies.