Focused On-demand Library for Cytochrome P450 2D6

Details

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 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 in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost 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
P10635

UPID:
CP2D6_HUMAN

ALTERNATIVE NAMES:
CYPIID6; Cholesterol 25-hydroxylase; Cytochrome P450-DB1; Debrisoquine 4-hydroxylase

ALTERNATIVE UPACC:
P10635; Q16752; Q2XND6; Q2XND7; Q2XNE0; Q6B012; Q6NXU8

BACKGROUND:
The enzyme Cytochrome P450 2D6, also recognized as CYPIID6, plays a critical role in the body's ability to process various biological molecules. It is involved in the metabolism of fatty acids, steroids, retinoids, and endocannabinoids, facilitating crucial biochemical reactions such as the hydroxylation of carbon-hydrogen bonds and the oxidative transformation of all-trans retinol. Its activity affects the production of significant metabolites like 25-hydroxycholesterol and all-trans-retinoic acid, essential for maintaining physiological balance.

THERAPEUTIC SIGNIFICANCE:
Exploring the functions of Cytochrome P450 2D6 offers a promising pathway to developing new treatments for disorders related to fatty acid, steroid, and retinoid metabolism, as well as cholesterol management.

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