AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Putative bifunctional UDP-N-acetylglucosamine transferase and deubiquitinase ALG13

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense 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.

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.

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

Q9NP73

UPID:

ALG13_HUMAN

Alternative names:

Asparagine-linked glycosylation 13 homolog; Glycosyltransferase 28 domain-containing protein 1; UDP-N-acetylglucosamine transferase subunit ALG13 homolog

Alternative UPACC:

Q9NP73; B1AKD6; B1AKM1; B2R5L5; B7Z6J0; B7Z804; B7Z847; B7Z9A8; B7ZAJ1; B7ZB57; Q17RC3; Q5JXY9; Q9H5U8

Background:

The Putative bifunctional UDP-N-acetylglucosamine transferase and deubiquitinase ALG13 is a protein of interest due to its dual functionality. It is known to potentially possess both glycosyltransferase and deubiquitinase activities. This protein is involved in the critical process of protein N-glycosylation, specifically in the second step of the dolichol-linked oligosaccharide pathway. Its alternative names include Asparagine-linked glycosylation 13 homolog, Glycosyltransferase 28 domain-containing protein 1, and UDP-N-acetylglucosamine transferase subunit ALG13 homolog.

Therapeutic significance:

ALG13 is linked to Developmental and Epileptic Encephalopathy 36 (DEE36), a severe condition characterized by refractory seizures and neurodevelopmental impairment. The disease underscores the protein's crucial role in embryonic development and cell function maintenance. Understanding the role of ALG13 could open doors to potential therapeutic strategies for DEE36 and related congenital disorders of glycosylation.

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