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

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior activity, selectivity and safety.

We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by our associate 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

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 is unique due to several crucial aspects:

Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.
By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.
The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.
Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.

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.