Focused On-demand Library for Polypeptide N-acetylgalactosaminyltransferase 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.

From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Our collaborator, Reaxense, aids in their synthesis and provision.

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.

Our high-tech, dedicated method is applied to construct targeted 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.

Several key aspects differentiate our library:

Receptor.AI compiles an all-encompassing dataset on the target protein, including historical experiments, literature data, known ligands, and structural insights, maximising the chances of prioritising the most pertinent compounds.
The platform employs state-of-the-art molecular simulations to identify potential binding sites, ensuring the focused library is primed for discovering allosteric inhibitors and binders of concealed pockets.
Over 50 customisable AI models, thoroughly evaluated in various drug discovery endeavours and research projects, make Receptor.AI both efficient and accurate. This technology is integral to the development of our focused libraries.
In addition to generating focused libraries, Receptor.AI offers a full range of services and solutions for every step of preclinical drug discovery, with a pricing model based on success, thereby reducing risk and promoting joint project success.

partner

Reaxense

upacc

Q14435

UPID:

GALT3_HUMAN

Alternative names:

Polypeptide GalNAc transferase 3; Protein-UDP acetylgalactosaminyltransferase 3; UDP-GalNAc:polypeptide N-acetylgalactosaminyltransferase 3

Alternative UPACC:

Q14435; Q53TG9; Q7Z476

Background:

Polypeptide N-acetylgalactosaminyltransferase 3, also known as GalNAc transferase 3, plays a pivotal role in the biosynthesis of O-linked oligosaccharides by transferring N-acetyl-D-galactosamine to serine or threonine residues on proteins. This enzyme is crucial for the proper function of various glycoproteins, including those involved in cell signaling and immune response.

Therapeutic significance:

The enzyme's involvement in the rare metabolic disorder Tumoral calcinosis, hyperphosphatemic, familial, 1, highlights its potential as a therapeutic target. Understanding the role of Polypeptide N-acetylgalactosaminyltransferase 3 could open doors to potential therapeutic strategies for managing hyperphosphatemia and related conditions.