AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Urocanate hydratase

Available from Reaxense
Predicted by Alphafold

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.

From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Our collaborator, Reaxense, aids in their synthesis and provision.

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 top-notch dedicated system is used to design specialised libraries for enzymes.

 Fig. 1. The sreening workflow of Receptor.AI

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage 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

Q96N76

UPID:

HUTU_HUMAN

Alternative names:

Imidazolonepropionate hydrolase

Alternative UPACC:

Q96N76; E9PE13; Q14C64; Q68CJ7

Background:

Urocanate hydratase, also known as Imidazolonepropionate hydrolase, plays a crucial role in the metabolism of histidine, a process vital for human health. This enzyme's function is to catalyze the conversion of urocanate to imidazolone-5-propionate, a key step in the histidine degradation pathway.

Therapeutic significance:

Urocanase deficiency, a rare genetic disorder, is directly linked to mutations in the gene encoding Urocanate hydratase. Patients exhibit neurological symptoms, including intellectual disability and ataxia, underscoring the enzyme's importance. Targeting Urocanate hydratase could lead to novel treatments for this metabolic condition.

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