AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Alpha-2,8-sialyltransferase 8E

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher 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.

In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best 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 procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize 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

O15466

UPID:

SIA8E_HUMAN

Alternative names:

Sialyltransferase 8E; Sialyltransferase St8Sia V

Alternative UPACC:

O15466; B7Z1K9; Q6IAW7

Background:

Alpha-2,8-sialyltransferase 8E, also known as Sialyltransferase 8E and Sialyltransferase St8Sia V, plays a crucial role in the synthesis of complex gangliosides such as GD1c, GT1a, GQ1b, GP1c, and GT3. These gangliosides are derived from simpler precursors like GD1a, GT1b, GM1b, and GD3, showcasing the enzyme's pivotal role in cellular membrane composition and signaling.

Therapeutic significance:

Understanding the role of Alpha-2,8-sialyltransferase 8E could open doors to potential therapeutic strategies. Its involvement in the synthesis of gangliosides, which are critical for cell-to-cell communication and neuronal function, suggests that targeting this enzyme could offer new avenues for treating neurological disorders.

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