Focused On-demand Library for NAD(P) transhydrogenase, mitochondrial

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher 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 features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.

We employ our advanced, specialised process to create targeted 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

Q13423

UPID:

NNTM_HUMAN

Alternative names:

Nicotinamide nucleotide transhydrogenase; Pyridine nucleotide transhydrogenase

Alternative UPACC:

Q13423; Q16796; Q2TB60; Q8N3V4

Background:

NAD(P) transhydrogenase, mitochondrial, also known as Nicotinamide nucleotide transhydrogenase or Pyridine nucleotide transhydrogenase, plays a pivotal role in cellular energy metabolism. It facilitates the transhydrogenation between NADH and NADP, a process coupled to respiration and ATP hydrolysis, acting as a proton pump across membranes. This enzyme is also implicated in the detoxification of reactive oxygen species (ROS) in the adrenal gland.

Therapeutic significance:

The protein is linked to Glucocorticoid deficiency 4 with or without mineralocorticoid deficiency, a rare disorder characterized by adrenal insufficiency and cortisol production failure. Understanding the role of NAD(P) transhydrogenase could open doors to potential therapeutic strategies for this condition.