Focused On-demand Library for N-acetyl-D-glucosamine kinase

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.


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 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.


Our top-notch dedicated system is used to design specialised libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize activity and selectivity.


Our library distinguishes itself through several key aspects:


  • The Receptor.AI platform integrates all available data about the target protein, including past experiments, literature data, known ligands, structural information and more. This consolidated approach maximises the probability of prioritising highly relevant compounds.

  • The platform uses sophisticated molecular simulations to identify possible binding sites so that the compounds in the focused library are suitable for discovering allosteric inhibitors and the binders for cryptic pockets.

  • The platform integrates over 50 highly customisable AI models, which are thoroughly tested and validated on a multitude of commercial drug discovery programs and research projects. It is designed to be efficient, reliable and accurate. All this power is utilised when producing the focused libraries.

  • In addition to producing the focused libraries, Receptor.AI provides services and end-to-end solutions at every stage of preclinical drug discovery. The pricing model is success-based, which reduces your risks and leverages the mutual benefits of the project's success.

PARTNER
Receptor.AI
 
UPACC
Q9UJ70

UPID:
NAGK_HUMAN

ALTERNATIVE NAMES:
GlcNAc kinase; Muramyl dipeptide kinase; N-acetyl-D-mannosamine kinase

ALTERNATIVE UPACC:
Q9UJ70; B4DLZ5; Q53HD5; Q6IA84; Q9BS29; Q9BVP0; Q9NV37

BACKGROUND:
The enzyme N-acetyl-D-glucosamine kinase, with alternative names GlcNAc kinase and Muramyl dipeptide kinase, is integral to converting GlcNAc to GlcNAc 6-phosphate. It is essential in the Neu5Gc degradation pathway, despite humans' inability to produce Neu5Gc. The kinase activity extends to ManNAc and plays a role in the immune system by phosphorylating muramyl dipeptide, facilitating bacterial peptidoglycan detection by NOD2.

THERAPEUTIC SIGNIFICANCE:
Exploring the functions of N-acetyl-D-glucosamine kinase reveals its potential in developing novel therapeutic approaches. Its critical role in processing dietary components and activating immune responses presents a unique opportunity for targeting metabolic and immune-related disorders.

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