Focused On-demand Library for Homogentisate 1,2-dioxygenase

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.

We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by our associate 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.

Our high-tech, dedicated method is applied to construct targeted libraries for enzymes.

 Fig. 1. The sreening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance 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.







Alternative names:

Homogentisate oxygenase; Homogentisic acid oxidase; Homogentisicase

Alternative UPACC:

Q93099; A8K417; B2R8Z0


Homogentisate 1,2-dioxygenase, also known as Homogentisate oxygenase, plays a crucial role in the breakdown of amino acids phenylalanine and tyrosine. It catalyzes the conversion of homogentisate to maleylacetoacetate, a key step in the catabolic pathway. This enzyme's malfunction is directly linked to Alkaptonuria, a metabolic disorder characterized by urine that darkens upon standing and severe arthritis.

Therapeutic significance:

The direct association of Homogentisate 1,2-dioxygenase with Alkaptonuria highlights its therapeutic significance. Targeting this enzyme could lead to innovative treatments for Alkaptonuria, focusing on enzyme replacement or enhancement to correct the metabolic pathway.

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