Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher activity, selectivity, and safety.


We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Reaxense helps in synthesizing and delivering these compounds.


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.


We utilise our cutting-edge, exclusive workflow to develop 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
Q02318

UPID:
CP27A_HUMAN

ALTERNATIVE NAMES:
5-beta-cholestane-3-alpha,7-alpha,12-alpha-triol 26-hydroxylase; Cytochrome P-450C27/25; Cytochrome P450 27; Sterol 27-hydroxylase; Vitamin D(3) 25-hydroxylase

ALTERNATIVE UPACC:
Q02318; A8K303; Q6LDB4; Q86YQ6

BACKGROUND:
The enzyme Sterol 26-hydroxylase, mitochondrial, known for its critical function in cholesterol homeostasis, regulates the conversion of cholesterol to bile acids. It is identified by several names, including Cytochrome P450 27 and Vitamin D(3) 25-hydroxylase, reflecting its diverse roles in lipid metabolism and vitamin D biosynthesis. The enzyme's activity is essential for the elimination of toxic oxysterols, contributing to cellular health and preventing lipid-related disorders.

THERAPEUTIC SIGNIFICANCE:
Linked to the development of Cerebrotendinous xanthomatosis, Sterol 26-hydroxylase's dysfunction underscores its therapeutic potential. Targeting this enzyme could lead to innovative treatments for this rare sterol storage disorder, emphasizing the enzyme's significance in advancing medical research and therapy development.

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