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

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 features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.

Our top-notch dedicated system is used to design specialised libraries for enzymes.

 Fig. 1. The sreening workflow of Receptor.AI

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost activity and selectivity.

Key features that set our library apart include:

  • The Receptor.AI platform integrates extensive information about the target protein, such as historical experiments, academic research, known ligands, and structural insights, thereby increasing the likelihood of identifying highly relevant compounds.
  • The platform’s sophisticated molecular simulations are designed to discover potential binding sites, ensuring that our focused library is optimal for the discovery of allosteric inhibitors and binders for cryptic pockets.
  • With over 50 customisable AI models, verified through extensive testing in commercial drug discovery and research, Receptor.AI is efficient, reliable, and precise. These models are essential in the production of our focused libraries.
  • Receptor.AI not only produces focused libraries but also provides full services and solutions at every stage of preclinical drug discovery, with a success-based pricing structure that aligns our interests with the success of your project.

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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