AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Phosphoacetylglucosamine mutase

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced activity, selectivity, and safety.

The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by our partner 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.

We use our state-of-the-art dedicated workflow for designing focused 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

O95394

UPID:

AGM1_HUMAN

Alternative names:

Acetylglucosamine phosphomutase; N-acetylglucosamine-phosphate mutase; Phosphoglucomutase-3

Alternative UPACC:

O95394; B2RB65; B4DX94; D6RF12; E1P547; E9PF86; Q5JWR4; Q96J46; Q9H8G5; Q9NS94; Q9NTT6; Q9UFV5; Q9UIY2

Background:

Phosphoacetylglucosamine mutase, also known as Acetylglucosamine phosphomutase, plays a pivotal role in the synthesis of UDP-GlcNAc, a crucial sugar nucleotide for glycosylation processes. This enzyme catalyzes the transformation of GlcNAc-6-P to GlcNAc-1-P, facilitating protein N- and O-glycosylation, essential for proper cellular function.

Therapeutic significance:

Linked to Immunodeficiency 23, characterized by recurrent infections, severe atopy, and cognitive challenges, this protein's dysfunction underscores its therapeutic potential. Understanding its role could unveil novel strategies for treating this primary immunodeficiency syndrome.

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