AI-ACCELERATED DRUG DISCOVERY

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

Available from Reaxense
Predicted by Alphafold

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 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 employ our advanced, specialised process to create targeted libraries for enzymes.

 Fig. 1. The sreening 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

Reaxense

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:

N-acetyl-D-glucosamine kinase, also known as GlcNAc kinase, plays a crucial role in cellular metabolism by converting GlcNAc into GlcNAc 6-phosphate. This enzyme is pivotal in the degradation pathway of N-glycolylneuraminic acid (Neu5Gc), a dietary component humans cannot synthesize. Additionally, it exhibits N-acetylmannosamine (ManNAc) kinase activity and is involved in innate immunity by catalyzing the phosphorylation of muramyl dipeptide, enhancing bacterial detection.

Therapeutic significance:

Understanding the role of N-acetyl-D-glucosamine kinase could open doors to potential therapeutic strategies. Its involvement in innate immunity and metabolic pathways underscores its potential as a target for developing treatments aimed at enhancing disease resistance and correcting metabolic disorders.

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