Focused On-demand Library for NADH-cytochrome b5 reductase 1

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.

We use our state-of-the-art dedicated workflow for designing focused 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.

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.







Alternative names:

Humb5R2; NAD(P)H:quinone oxidoreductase type 3 polypeptide A2

Alternative UPACC:

Q9UHQ9; A0PK21; B2R8E0; O95329; Q53F73; Q8NCL5; Q9UHJ1


NADH-cytochrome b5 reductase 1, known by alternative names such as Humb5R2 and NAD(P)H:quinone oxidoreductase type 3 polypeptide A2, plays a crucial role in various biochemical pathways. These include the desaturation and elongation of fatty acids, cholesterol biosynthesis, drug metabolism, and methemoglobin reduction in erythrocytes.

Therapeutic significance:

Understanding the role of NADH-cytochrome b5 reductase 1 could open doors to potential therapeutic strategies. Its involvement in critical metabolic pathways highlights its potential as a target for drug discovery, aiming to modulate metabolic disorders and diseases linked to cholesterol biosynthesis and fatty acid metabolism.

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