Focused On-demand Library for Phytanoyl-CoA dioxygenase, peroxisomal

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.

Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed by our partner Reaxense.

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.

Our high-tech, dedicated method is applied to construct targeted 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

O14832

UPID:

PAHX_HUMAN

Alternative names:

Phytanic acid oxidase; Phytanoyl-CoA alpha-hydroxylase

Alternative UPACC:

O14832; A8MTS8; B1ALH5

Background:

Phytanoyl-CoA dioxygenase, peroxisomal, also known as Phytanic acid oxidase or Phytanoyl-CoA alpha-hydroxylase, plays a crucial role in the metabolism of phytanic acid. This enzyme catalyzes the 2-hydroxylation of various fatty acids, crucial for preventing the accumulation of potentially harmful substances in the body. Its activity is essential for the breakdown of branched-chain fatty acids, which, if accumulated, can lead to severe metabolic disorders.

Therapeutic significance:

The enzyme's dysfunction is directly linked to Refsum disease, a rare autosomal recessive disorder characterized by the accumulation of phytanic acid. Understanding the role of Phytanoyl-CoA dioxygenase could open doors to potential therapeutic strategies for treating or managing this condition, highlighting its significance in medical research and drug discovery.