AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for NADPH-dependent diflavin oxidoreductase 1

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense 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. Our partner Reaxense helps in synthesizing and delivering these compounds.

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 high-tech, dedicated method is applied to construct targeted 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.

partner

Reaxense

upacc

Q9UHB4

UPID:

NDOR1_HUMAN

Alternative names:

NADPH-dependent FMN and FAD-containing oxidoreductase; Novel reductase 1

Alternative UPACC:

Q9UHB4; D3YTG6; D3YTH9; Q5VSG4; Q86US9; Q96BC6

Background:

NADPH-dependent diflavin oxidoreductase 1, also known as NADPH-dependent FMN and FAD-containing oxidoreductase and Novel reductase 1, plays a pivotal role in the cytosolic iron-sulfur (Fe-S) protein assembly machinery. It transfers electrons from NADPH to the [2Fe-2S] cluster of CIAPIN1, facilitating the assembly of cytosolic iron-sulfur cluster proteins. Additionally, it activates methionine synthase/MTR in vitro, highlighting its versatile functions in cellular processes.

Therapeutic significance:

Understanding the role of NADPH-dependent diflavin oxidoreductase 1 could open doors to potential therapeutic strategies.

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