AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for UTP--glucose-1-phosphate uridylyltransferase

Available from Reaxense
Predicted by Alphafold

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.

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

Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.

We employ our advanced, specialised process to create 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

Q16851

UPID:

UGPA_HUMAN

Alternative names:

UDP-glucose pyrophosphorylase

Alternative UPACC:

Q16851; Q07131; Q0P6K2; Q86Y81; Q9BU15

Background:

UTP--glucose-1-phosphate uridylyltransferase, also known as UDP-glucose pyrophosphorylase, plays a pivotal role in the biosynthesis of glycogen by catalyzing the conversion of glucose-1-phosphate into UDP-glucose. This enzyme's activity is crucial for maintaining energy storage and glucose homeostasis in cells.

Therapeutic significance:

The enzyme's link to Developmental and epileptic encephalopathy 83 (DEE83) underscores its therapeutic significance. Variants affecting the gene encoding this protein lead to severe neurological conditions, highlighting the enzyme as a potential target for therapeutic intervention to alleviate symptoms or modify disease progression in DEE83.

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