AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for NADPH oxidase 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 pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by our associate Reaxense.

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

 Fig. 1. The sreening workflow of Receptor.AI

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost 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

Q9Y5S8

UPID:

NOX1_HUMAN

Alternative names:

Mitogenic oxidase 1; NADH/NADPH mitogenic oxidase subunit P65-MOX; NOH-1

Alternative UPACC:

Q9Y5S8; A8K836; O95691; Q2PP02

Background:

NADPH oxidase 1, known by its alternative names such as Mitogenic oxidase 1 and NOH-1, plays a pivotal role in cellular processes. It includes variants like NOH-1S, a voltage-gated proton channel crucial for mediating H(+) currents in resting phagocytes and other tissues, aiding in cellular pH regulation and blocked by zinc. NOH-1L, on the other hand, acts as a pyridine nucleotide-dependent oxidoreductase, generating superoxide and potentially conducting H(+) ions, highlighting its diverse functional spectrum.

Therapeutic significance:

Understanding the role of NADPH oxidase 1 could open doors to potential therapeutic strategies, given its involvement in crucial cellular functions and regulation mechanisms.

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