Focused On-demand Library for Cytochrome P450 2C9

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.


The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is 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

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
P11712

UPID:
CP2C9_HUMAN

ALTERNATIVE NAMES:
(R)-limonene 6-monooxygenase; (S)-limonene 6-monooxygenase; (S)-limonene 7-monooxygenase; CYPIIC9; Cholesterol 25-hydroxylase; Cytochrome P-450MP; Cytochrome P450 MP-4; Cytochrome P450 MP-8; Cytochrome P450 PB-1; S-mephenytoin 4-hydroxylase

ALTERNATIVE UPACC:
P11712; P11713; Q16756; Q16872; Q5VX92; Q6IRV8; Q8WW80

BACKGROUND:
The enzyme Cytochrome P450 2C9 is integral to the metabolism of endogenous substrates, including cholesterol towards 25-hydroxycholesterol, crucial for cellular cholesterol homeostasis. It exhibits catalytic activity in the epoxidation of polyunsaturated fatty acids and the metabolism of exogenous compounds, showcasing its versatility in biochemical reactions.

THERAPEUTIC SIGNIFICANCE:
The exploration of Cytochrome P450 2C9's functions offers a promising avenue for the development of novel therapeutic approaches. By elucidating its role in essential metabolic pathways, researchers can identify new strategies to regulate its activity, potentially leading to breakthrough treatments.

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