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.


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 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.


Our top-notch dedicated system is used to design specialised libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize activity and selectivity.


Our library stands out due to several important features:


  • The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.

  • Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.

  • Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.

  • Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.


PARTNER
Receptor.AI
 
UPACC
Q08257

UPID:
QOR_HUMAN

ALTERNATIVE NAMES:
NADPH:quinone reductase; Zeta-crystallin

ALTERNATIVE UPACC:
Q08257; A6NN60; D3DQ76; Q53FT0; Q59EU7; Q5HYE7; Q6NSK9

BACKGROUND:
Quinone oxidoreductase, identified by its alternative names NADPH:quinone reductase and Zeta-crystallin, is integral to the body's defense against harmful substances. It achieves this by binding NADP and acting on xenobiotics via a one-electron transfer process. Its activity is most effective against orthoquinones. The protein also plays a role in post-transcriptional regulation by interacting with AU-rich elements, thereby enhancing the stability of specific mRNAs, including those coding for the anti-apoptotic protein BCL2.

THERAPEUTIC SIGNIFICANCE:
The exploration of Quinone oxidoreductase's functions offers promising avenues for therapeutic intervention. Its dual role in xenobiotic detoxification and mRNA stability modulation highlights its potential in addressing conditions linked to oxidative damage and apoptosis.

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