Focused On-demand Library for ATP-dependent (S)-NAD(P)H-hydrate dehydratase

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.

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

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage 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

Q8IW45

UPID:

NNRD_HUMAN

Alternative names:

ATP-dependent NAD(P)HX dehydratase; Carbohydrate kinase domain-containing protein; NAD(P)HX dehydratase

Alternative UPACC:

Q8IW45; B4DXT4; Q5T9X3; Q9H7W1; Q9NVF5

Background:

The ATP-dependent (S)-NAD(P)H-hydrate dehydratase, also known as NAD(P)HX dehydratase, plays a crucial role in cellular defense mechanisms. It catalyzes the dehydration of the S-form of NAD(P)HX, a damaged form of NAD(P)H resulting from enzymatic or heat-dependent hydration. This process is vital for maintaining cellular health and function, as it repairs both epimers of NAD(P)HX, ensuring the proper functioning of NAD(P)H, a key cofactor in redox reactions.

Therapeutic significance:

Given its fundamental role in repairing damaged NAD(P)H and maintaining cellular health, ATP-dependent (S)-NAD(P)H-hydrate dehydratase is linked to severe leukoencephalopathy, a progressive neurometabolic disorder. Understanding the role of this protein could open doors to potential therapeutic strategies for treating or managing this devastating condition.