Focused On-demand Library for Chondroitin sulfate N-acetylgalactosaminyltransferase 2

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.

Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.

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

Fig. 1. The sreening workflow of Receptor.AI

This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve 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

Q8N6G5

UPID:

CGAT2_HUMAN

Alternative names:

Chondroitin beta-1,4-N-acetylgalactosaminyltransferase 2

Alternative UPACC:

Q8N6G5; B3KWL7; Q6MZJ5; Q6MZP6; Q8TCH4; Q9P1I6

Background:

Chondroitin sulfate N-acetylgalactosaminyltransferase 2, also known as Chondroitin beta-1,4-N-acetylgalactosaminyltransferase 2, plays a crucial role in the biosynthesis of chondroitin sulfate. This enzyme is responsible for transferring 1,4-N-acetylgalactosamine (GalNAc) from UDP-GalNAc to glucuronic acid, initiating and elongating chondroitin chains. Chondroitin sulfate is a key component of the extracellular matrix, contributing to the structural integrity of tissues.

Therapeutic significance:

Understanding the role of Chondroitin sulfate N-acetylgalactosaminyltransferase 2 could open doors to potential therapeutic strategies. Its involvement in the synthesis of chondroitin sulfate, a molecule integral to tissue health and repair, highlights its potential as a target in regenerative medicine and treatment of skeletal disorders.