Focused On-demand Library for Cytochrome P450 3A5

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.


From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Reaxense aids in their synthesis and provision.


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.


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


Several key aspects differentiate our library:


  • Receptor.AI compiles an all-encompassing dataset on the target protein, including historical experiments, literature data, known ligands, and structural insights, maximising the chances of prioritising the most pertinent compounds.

  • The platform employs state-of-the-art molecular simulations to identify potential binding sites, ensuring the focused library is primed for discovering allosteric inhibitors and binders of concealed pockets.

  • Over 50 customisable AI models, thoroughly evaluated in various drug discovery endeavours and research projects, make Receptor.AI both efficient and accurate. This technology is integral to the development of our focused libraries.

  • In addition to generating focused libraries, Receptor.AI offers a full range of services and solutions for every step of preclinical drug discovery, with a pricing model based on success, thereby reducing risk and promoting joint project success.

PARTNER
Receptor.AI
 
UPACC
P20815

UPID:
CP3A5_HUMAN

ALTERNATIVE NAMES:
CYPIIIA5; Cytochrome P450-PCN3

ALTERNATIVE UPACC:
P20815; A4D289; B7Z5I7; Q53WY8; Q75MV0; Q9HB56

BACKGROUND:
The enzyme Cytochrome P450 3A5, alternatively named CYPIIIA5 or Cytochrome P450-PCN3, is integral to the metabolism of steroid hormones and vitamins. It employs molecular oxygen for the hydroxylation of C-H bonds, facilitating the formation of catechol estrogens and the conversion of all-trans-retinol to all-trans-retinal. Its activity is pivotal for the production of hormones like testosterone and for the clearance of all-trans-retinoic acid in the liver.

THERAPEUTIC SIGNIFICANCE:
The exploration of Cytochrome P450 3A5's function offers a promising avenue for developing new therapeutic approaches. Given its critical role in hormone and vitamin metabolism, targeting this enzyme could lead to innovative treatments for diseases related to these processes.

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