AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Carbohydrate sulfotransferase 1

Available from Reaxense
Predicted by Alphafold

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.

The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by our partner Reaxense.

In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best docking poses, affinity scores, and activity scores, providing a comprehensive overview.

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

 Fig. 1. The sreening workflow of Receptor.AI

By deploying molecular simulations, our approach comprehensively covers a broad array of proteins, tracking their flexibility and dynamics individually and within complexes. Ensemble virtual screening is utilised to take into account conformational dynamics, identifying pivotal binding sites located within functional regions and at allosteric locations. This thorough exploration ensures that every conceivable mechanism of action is considered, aiming to identify new therapeutic targets and advance lead compounds throughout a vast spectrum of biological functions.

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

O43916

UPID:

CHST1_HUMAN

Alternative names:

Galactose/N-acetylglucosamine/N-acetylglucosamine 6-O-sulfotransferase 1; Keratan sulfate Gal-6 sulfotransferase

Alternative UPACC:

O43916; D3DQP2

Background:

Carbohydrate sulfotransferase 1, also known as Galactose/N-acetylglucosamine/N-acetylglucosamine 6-O-sulfotransferase 1 and Keratan sulfate Gal-6 sulfotransferase, plays a crucial role in the biosynthesis of keratan sulfate. This enzyme utilizes 3'-phospho-5'-adenylyl sulfate as a sulfonate donor to catalyze the transfer of sulfate to galactose residues within keratan, aiding in the construction and elongation of disulfated disaccharide units. It shows a preference for sulfating keratan sulfate and is involved in the biosynthesis of phosphacan in the brain and 6-sulfoGalbeta-containing O-linked glycans in lymph nodes.

Therapeutic significance:

Understanding the role of Carbohydrate sulfotransferase 1 could open doors to potential therapeutic strategies.

Looking for more information on this library or underlying technology? Fill out the form below and we'll be in touch with all the details you need.
Thank you! Your submission has been received!
Oops! Something went wrong while submitting the form.