Focused On-demand Library for NAD kinase 2, mitochondrial

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved 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.

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.

We employ our advanced, specialised process to create targeted 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

Q4G0N4

UPID:

NAKD2_HUMAN

Alternative names:

Mitochondrial NAD kinase; NAD kinase domain-containing protein 1, mitochondrial

Alternative UPACC:

Q4G0N4; B5MC93; Q6UTX5; Q96NM0

Background:

NAD kinase 2, mitochondrial, also known as Mitochondrial NAD kinase or NAD kinase domain-containing protein 1, mitochondrial, plays a crucial role in cellular energy metabolism. It is responsible for phosphorylating NAD(+) to NADP(+), utilizing ATP or inorganic polyphosphate as phosphoryl donors. Despite its weak NADH kinase activity in vitro, its primary function lies in NAD(+) kinase activity, pivotal for mitochondrial function.

Therapeutic significance:

The protein's association with 2,4-dienoyl-CoA reductase deficiency, a rare metabolic disorder affecting mitochondrial function from early infancy, underscores its therapeutic significance. Understanding the role of NAD kinase 2, mitochondrial could open doors to potential therapeutic strategies for this and related mitochondrial dysfunctions.