Focused On-demand Library for Sulfotransferase 1A1

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.

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 employ our advanced, specialised process to create targeted 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.

Our library stands out due to several important features:

The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.
Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.
Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.
Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.

partner

Reaxense

upacc

P50225

UPID:

ST1A1_HUMAN

Alternative names:

Aryl sulfotransferase 1; HAST1/HAST2; Phenol sulfotransferase 1; Phenol-sulfating phenol sulfotransferase 1; ST1A3; Thermostable phenol sulfotransferase

Alternative UPACC:

P50225; Q2NL71; Q86U58; Q92818; Q9BVU6; Q9UGG7

Background:

Sulfotransferase 1A1, known by alternative names such as Aryl sulfotransferase 1 and Phenol sulfotransferase 1, plays a crucial role in the metabolism of various compounds. It catalyzes the sulfate conjugation of molecules with hydroxyl or amine groups, enhancing their water solubility and renal excretion. This enzyme exhibits broad substrate specificity, impacting the metabolism of endogenous substances like steroid hormones and xenobiotics, including drugs like acetaminophen.

Therapeutic significance:

Understanding the role of Sulfotransferase 1A1 could open doors to potential therapeutic strategies. Its involvement in the metabolic activation of carcinogenic compounds and interaction with gut microbiota highlights its significance in drug metabolism and possibly in the modulation of gut flora for disease prevention.