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.


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 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.


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


 

Fig. 1. The screening workflow of Receptor.AI

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize 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
Q9UNU6

UPID:
CP8B1_HUMAN

ALTERNATIVE NAMES:
7-alpha-hydroxy-4-cholesten-3-one 12-alpha-hydroxylase; CYPVIIIB1; Cytochrome P450 8B1; Sterol 12-alpha-hydroxylase

ALTERNATIVE UPACC:
Q9UNU6; B2RCY3; O75958; Q6NWT2; Q6NWT3

BACKGROUND:
The enzyme Cytochrome P450 8B1, known for its alternative names such as Sterol 12-alpha-hydroxylase, is integral to the biosynthesis of primary bile acids. It specifically mediates the 12alpha-hydroxylation of 7alpha-hydroxy-4-cholesten-3-one, facilitating the production of cholic acid. This process is crucial for regulating the balance between cholic acid and chenodeoxycholic acid, thereby influencing the absorption of dietary fats.

THERAPEUTIC SIGNIFICANCE:
Exploring the functions of Cytochrome P450 8B1 offers a promising avenue for developing novel therapeutic approaches.

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