Focused On-demand Libraries - Receptor.AI 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. Reaxense aids in their synthesis and provision.


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 use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.


 

Fig. 1. The screening 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.


Key features that set our library apart include:


  • The Receptor.AI platform integrates extensive information about the target protein, such as historical experiments, academic research, known ligands, and structural insights, thereby increasing the likelihood of identifying highly relevant compounds.

  • The platform’s sophisticated molecular simulations are designed to discover potential binding sites, ensuring that our focused library is optimal for the discovery of allosteric inhibitors and binders for cryptic pockets.

  • With over 50 customisable AI models, verified through extensive testing in commercial drug discovery and research, Receptor.AI is efficient, reliable, and precise. These models are essential in the production of our focused libraries.

  • Receptor.AI not only produces focused libraries but also provides full services and solutions at every stage of preclinical drug discovery, with a success-based pricing structure that aligns our interests with the success of your project.


PARTNER
Receptor.AI
 
UPACC
Q93099

UPID:
HGD_HUMAN

ALTERNATIVE NAMES:
Homogentisate oxygenase; Homogentisic acid oxidase; Homogentisicase

ALTERNATIVE UPACC:
Q93099; A8K417; B2R8Z0

BACKGROUND:
Homogentisate 1,2-dioxygenase, known alternatively as Homogentisic acid oxidase, is pivotal in amino acid degradation, specifically phenylalanine and tyrosine. Its enzymatic action of converting homogentisate to maleylacetoacetate is essential for preventing the accumulation of homogentisic acid, which is implicated in Alkaptonuria.

THERAPEUTIC SIGNIFICANCE:
Understanding the role of Homogentisate 1,2-dioxygenase could open doors to potential therapeutic strategies. Given its crucial function in a metabolic pathway and its link to Alkaptonuria, developing targeted therapies that modulate its activity offers a promising avenue for treating this genetic disorder.

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