Focused On-demand Library for Carbohydrate sulfotransferase 3

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

Fig. 1. The sreening workflow of Receptor.AI

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize activity and selectivity.

Our library distinguishes itself through several key aspects:

The Receptor.AI platform integrates all available data about the target protein, including past experiments, literature data, known ligands, structural information and more. This consolidated approach maximises the probability of prioritising highly relevant compounds.
The platform uses sophisticated molecular simulations to identify possible binding sites so that the compounds in the focused library are suitable for discovering allosteric inhibitors and the binders for cryptic pockets.
The platform integrates over 50 highly customisable AI models, which are thoroughly tested and validated on a multitude of commercial drug discovery programs and research projects. It is designed to be efficient, reliable and accurate. All this power is utilised when producing the focused libraries.
In addition to producing the focused libraries, Receptor.AI provides services and end-to-end solutions at every stage of preclinical drug discovery. The pricing model is success-based, which reduces your risks and leverages the mutual benefits of the project's success.

partner

Reaxense

upacc

Q7LGC8

UPID:

CHST3_HUMAN

Alternative names:

Chondroitin 6-O-sulfotransferase 1; Chondroitin 6-sulfotransferase; Galactose/N-acetylglucosamine/N-acetylglucosamine 6-O-sulfotransferase 0

Alternative UPACC:

Q7LGC8; O75099; Q52M30

Background:

Carbohydrate sulfotransferase 3, also known as Chondroitin 6-O-sulfotransferase 1, plays a crucial role in the biosynthesis of chondroitin sulfate, a key component of cartilage. This enzyme facilitates the transfer of sulfate to the N-acetylgalactosamine residue of chondroitin, impacting the structural integrity and function of proteoglycans in the extracellular matrix.

Therapeutic significance:

The enzyme's involvement in Spondyloepiphyseal dysplasia with congenital joint dislocations, a disease marked by bone dysplasia and joint dislocations, underscores its therapeutic potential. Targeting Carbohydrate sulfotransferase 3 could lead to innovative treatments for this and related skeletal disorders, offering hope for improved quality of life and mobility for affected individuals.