AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Lactosylceramide alpha-2,3-sialyltransferase

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior activity, selectivity and safety.

Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed by our partner 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.

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

 Fig. 1. The sreening workflow of Receptor.AI

This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve 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

Q9UNP4

UPID:

SIAT9_HUMAN

Alternative names:

CMP-NeuAc:lactosylceramide alpha-2,3-sialyltransferase; GM3 synthase; Ganglioside GM3 synthase; ST3Gal V; Sialyltransferase 9

Alternative UPACC:

Q9UNP4; B3KM82; D6W5L9; O94902; Q53QU1; Q6NZX4; Q6YFL1

Background:

Lactosylceramide alpha-2,3-sialyltransferase, also known as GM3 synthase, plays a pivotal role in the biosynthesis of gangliosides. Gangliosides are crucial for cell proliferation, differentiation, apoptosis, embryogenesis, development, and oncogenesis. This enzyme primarily facilitates the formation of ganglioside GM3, a key molecule in cellular processes, by transferring the sialyl group to glycosphingolipids.

Therapeutic significance:

The enzyme's malfunction is linked to Salt and pepper developmental regression syndrome, a rare autosomal recessive disorder characterized by severe seizures, developmental delays, and sensory impairments. Understanding the role of Lactosylceramide alpha-2,3-sialyltransferase could open doors to potential therapeutic strategies for this debilitating condition.

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