Focused On-demand Library for NAD(P)H dehydrogenase [quinone] 1

Details

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 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.


Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.


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


 

Fig. 1. The screening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance 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
P15559

UPID:
NQO1_HUMAN

ALTERNATIVE NAMES:
Azoreductase; DT-diaphorase; Menadione reductase; NAD(P)H:quinone oxidoreductase 1; Phylloquinone reductase; Quinone reductase 1

ALTERNATIVE UPACC:
P15559; B2R5Y9; B4DNM7; B7ZAD1; Q86UK1

BACKGROUND:
The enzyme NAD(P)H dehydrogenase [quinone] 1, also referred to as DT-diaphorase or Menadione reductase, is crucial for maintaining cellular redox balance. It achieves this by reducing quinones to hydroquinones, preventing the formation of reactive oxygen species. This enzyme also plays a role in the activation of quinones, suggesting its dual function in both detoxification and activation of compounds with potential antitumor properties.

THERAPEUTIC SIGNIFICANCE:
The exploration of NAD(P)H dehydrogenase [quinone] 1's functions offers a promising avenue for drug discovery. Its capacity to modulate redox states and interact with key tumor suppressors underlines its therapeutic potential in designing novel strategies for cancer treatment and beyond.

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