Focused On-demand Library for Sulfotransferase 1B1

Details

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved activity, selectivity, and safety.


From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Reaxense aids in their synthesis and provision.


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.


We employ our advanced, specialised process to create targeted libraries for enzymes.


 

Fig. 1. The screening 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
Receptor.AI
 
UPACC
O43704

UPID:
ST1B1_HUMAN

ALTERNATIVE NAMES:
Sulfotransferase 1B2; Sulfotransferase family cytosolic 1B member 1; Thyroid hormone sulfotransferase

ALTERNATIVE UPACC:
O43704; O15497; Q96FI1; Q9UK34

BACKGROUND:
Sulfotransferase 1B1, identified for its sulfotransferase activity on small phenols and thyroid hormones, is a key player in metabolic pathways. It catalyzes the sulfate conjugation of critical molecules like dopamine and triiodothyronine, using 3'-phospho-5'-adenylyl sulfate. This enzyme's function extends to the modulation of gut microbiota-host interactions, emphasizing its role in health and disease.

THERAPEUTIC SIGNIFICANCE:
The exploration of Sulfotransferase 1B1's functions offers a promising avenue for therapeutic innovation. Its capacity to influence the blood-brain barrier and affect brain regions linked to the limbic system through the sulfonation of microbial metabolites underscores its therapeutic potential in neurological disorders.

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