Focused On-demand Library for N-acetylglucosamine-6-phosphate deacetylase

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved 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 includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal docking poses, affinity scores, and activity scores, providing a comprehensive overview.

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

Fig. 1. The sreening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance 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

Q9Y303

UPID:

NAGA_HUMAN

Alternative names:

Amidohydrolase domain-containing protein 2

Alternative UPACC:

Q9Y303; B4DL77; Q8WV54

Background:

N-acetylglucosamine-6-phosphate deacetylase, also known as Amidohydrolase domain-containing protein 2, plays a crucial role in the N-glycolylneuraminic acid (Neu5Gc) degradation pathway. It specifically hydrolyzes the N-glycolyl group from N-glycolylglucosamine 6-phosphate (GlcNGc-6-P), a vital process for Neu5Gc degradation. Despite humans' inability to synthesize Neu5Gc due to the inactive CMAHP enzyme, Neu5Gc enters the human body through dietary sources, necessitating its degradation.

Therapeutic significance:

Understanding the role of N-acetylglucosamine-6-phosphate deacetylase could open doors to potential therapeutic strategies. Its pivotal function in the Neu5Gc degradation pathway highlights its importance in metabolic processes, suggesting that modulation of its activity could have therapeutic implications.