Focused On-demand Library for Glutamine-dependent NAD(+) synthetase

Details

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better activity, selectivity, and safety.


From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Reaxense aids in their synthesis and provision.


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.


Our high-tech, dedicated method is applied to construct targeted libraries for enzymes.


 

Fig. 1. The screening 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 stands out due to several important features:


  • The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.

  • Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.

  • Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.

  • Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.

PARTNER
Receptor.AI
 
UPACC
Q6IA69

UPID:
NADE_HUMAN

ALTERNATIVE NAMES:
NAD(+) synthase [glutamine-hydrolyzing]; NAD(+) synthetase

ALTERNATIVE UPACC:
Q6IA69; B3KUU4; Q86SN2; Q9HA25; Q9NVM8

BACKGROUND:
The enzyme Glutamine-dependent NAD(+) synthetase, with alternative names NAD(+) synthase [glutamine-hydrolyzing] and NAD(+) synthetase, is essential for NAD biosynthesis. It achieves the ATP-dependent amidation of deamido-NAD using L-glutamine, facilitating the production of NAD(+), vital for numerous metabolic processes.

THERAPEUTIC SIGNIFICANCE:
Given its involvement in Vertebral, cardiac, renal, and limb defects syndrome 3, characterized by profound developmental anomalies, targeting Glutamine-dependent NAD(+) synthetase offers a promising avenue for developing novel treatments. The enzyme's critical function highlights the importance of further research into its mechanisms and therapeutic potential.

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