AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Quinone oxidoreductase PIG3

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced activity, selectivity, and safety.

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

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 sreening 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

Reaxense

upacc

Q53FA7

UPID:

QORX_HUMAN

Alternative names:

NADPH:quinone reductase PIG3; Tumor protein p53-inducible protein 3; p53-induced gene 3 protein

Alternative UPACC:

Q53FA7; D6W533; O14679; O14685; Q38G78; Q6JLE7; Q9BWB8

Background:

Quinone oxidoreductase PIG3, also known as NADPH:quinone reductase PIG3 or tumor protein p53-inducible protein 3, plays a crucial role in cellular defense mechanisms. It catalyzes the NADPH-dependent reduction of quinones, showing a preference for the ortho-quinone isomer. This enzyme is also involved in the generation of reactive oxygen species (ROS), highlighting its importance in cellular oxidative stress responses.

Therapeutic significance:

Understanding the role of Quinone oxidoreductase PIG3 could open doors to potential therapeutic strategies. Its involvement in oxidative stress and cellular defense mechanisms positions it as a key target for drug discovery efforts aimed at treating diseases linked to oxidative damage and impaired cellular defense systems.

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