Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved 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 Reaxense.


In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best docking poses, affinity scores, and activity scores, providing a comprehensive overview.


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


 

Fig. 1. The screening 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.


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
P15121

UPID:
ALDR_HUMAN

ALTERNATIVE NAMES:
Aldehyde reductase; Aldose reductase

ALTERNATIVE UPACC:
P15121; B2R8N3; Q5U031; Q6FGA4; Q6ICP2; Q9BS21; Q9UCI9

BACKGROUND:
The enzyme Aldo-keto reductase family 1 member B1, known alternatively as Aldose reductase, is key in reducing carbonyl compounds to their alcohol counterparts with NADPH. It acts on a wide array of substrates, from monosaccharides and bile acids to steroids and prostaglandins, playing a significant role in glucose reduction to sorbitol during hyperglycemia. Additionally, it aids in detoxifying harmful unsaturated carbonyls, highlighting its importance in metabolic processes.

THERAPEUTIC SIGNIFICANCE:
Exploring the functionalities of Aldo-keto reductase family 1 member B1 unveils potential pathways for therapeutic intervention.

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