AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Sulfotransferase 1E1

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.

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 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 employ our advanced, specialised process to create targeted 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

P49888

UPID:

ST1E1_HUMAN

Alternative names:

EST-1; Estrogen sulfotransferase; Sulfotransferase, estrogen-preferring

Alternative UPACC:

P49888; Q8N6X5

Background:

Sulfotransferase 1E1, known as Estrogen sulfotransferase, plays a pivotal role in estrogen homeostasis by catalyzing the sulfate conjugation of estrogens, leading to their inactivation. It also sulfates a variety of other substrates, including dehydroepiandrosterone and xenobiotic compounds, but does not act on cortisol, testosterone, and dopamine. This enzyme is crucial in the metabolic interaction between gut microbiota and the host, sulfonating dietary and bacterial metabolites.

Therapeutic significance:

Understanding the role of Sulfotransferase 1E1 could open doors to potential therapeutic strategies, especially in regulating estrogen levels and influencing gut microbiota-host metabolic interactions.

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