Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior 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 includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.


We utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve 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
Q9NYL5

UPID:
CP39A_HUMAN

ALTERNATIVE NAMES:
Cytochrome P450 39A1; Oxysterol 7-alpha-hydroxylase

ALTERNATIVE UPACC:
Q9NYL5; Q5VTT0; Q96FW5

BACKGROUND:
Oxysterol 7-alpha-hydroxylase, with alternative name Cytochrome P450 39A1, is integral to the conversion of neural oxysterols to bile acids, a key process in cholesterol homeostasis. It achieves this by catalyzing the 7-alpha hydroxylation of (24S)-hydroxycholesterol. The enzyme's activity relies on molecular oxygen, with one oxygen atom incorporated into the substrate and the other reduced to water, supported by electrons from NADPH via cytochrome P450 reductase.

THERAPEUTIC SIGNIFICANCE:
Exploring the function of Oxysterol 7-alpha-hydroxylase unveils potential avenues for therapeutic intervention.

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