Focused On-demand Library for NAD kinase 2, mitochondrial

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 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 use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve activity and selectivity.

Our library is unique due to several crucial aspects:

Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.
By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.
The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.
Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.

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.