Focused On-demand Library for Beta-1,4 N-acetylgalactosaminyltransferase 1

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.

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.

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

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 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

Q00973

UPID:

B4GN1_HUMAN

Alternative names:

(N-acetylneuraminyl)-galactosylglucosylceramide; GM2/GD2 synthase; GalNAc-T

Alternative UPACC:

Q00973; B4DE26; Q8N636

Background:

Beta-1,4 N-acetylgalactosaminyltransferase 1, also known as GM2/GD2 synthase or GalNAc-T, plays a crucial role in the biosynthesis of gangliosides GM2, GD2, GT2, and GA2. These complex molecules are essential components of cell membranes, influencing cell signaling and interaction. The protein's alternative names include (N-acetylneuraminyl)-galactosylglucosylceramide synthase, highlighting its function in ganglioside synthesis.

Therapeutic significance:

The protein is implicated in Spastic paraplegia 26, a neurodegenerative disorder marked by progressive weakness and spasticity of the lower limbs. Understanding the role of Beta-1,4 N-acetylgalactosaminyltransferase 1 could open doors to potential therapeutic strategies for this condition, offering hope for targeted treatments.