AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Sulfotransferase 1C3

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.

We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Our partner Reaxense helps in synthesizing and delivering these compounds.

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 use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.

 Fig. 1. The sreening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance 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

Q6IMI6

UPID:

ST1C3_HUMAN

Alternative names:

-

Alternative UPACC:

Q6IMI6; Q6IMI5

Background:

Sulfotransferase 1C3, encoded by the gene with accession number Q6IMI6, plays a crucial role in the metabolism of various compounds through its sulfotransferase activity. It utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as a sulfonate donor to transfer sulfate groups to substrates including bile acids, thyroid hormones, and xenobiotic compounds like chlorophenols and hydroxypyrenes. Among endogenous compounds, lithocholic acid is its best substrate, while 3,3',5,5'-tetrachloro-4,4'-biphenyldiol exhibits the highest specific activity among xenobiotic compounds.

Therapeutic significance:

Understanding the role of Sulfotransferase 1C3 could open doors to potential therapeutic strategies. Its involvement in the metabolism of both endogenous substances and xenobiotics suggests its potential impact on drug metabolism and detoxification processes, highlighting its importance in developing targeted therapies.

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