Focused On-demand Library for Alpha-N-acetylgalactosaminidase

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher activity, selectivity, and safety.

We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Our partner Reaxense helps in synthesizing and delivering these compounds.

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.

We use our state-of-the-art dedicated workflow for designing focused 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 stands out due to several important features:

The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.
Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.
Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.
Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.

partner

Reaxense

upacc

P17050

UPID:

NAGAB_HUMAN

Alternative names:

Alpha-galactosidase B

Alternative UPACC:

P17050

Background:

Alpha-N-acetylgalactosaminidase, also known as Alpha-galactosidase B, plays a crucial role in the degradation of glycolipids by removing terminal alpha-N-acetylgalactosamine residues. This enzymatic activity is essential for the proper breakdown of glycolipids, which are complex molecules composed of a lipid and a carbohydrate.

Therapeutic significance:

The enzyme's deficiency is linked to Schindler disease and Kanzaki disease, both genetic disorders with varying degrees of severity. Schindler disease manifests in three types, ranging from severe neuroaxonal dystrophy to mild-to-moderate neurological symptoms. Kanzaki disease presents with angiokeratoma corporis diffusum and mild intellectual impairment. Understanding the role of Alpha-N-acetygalactosaminidase could open doors to potential therapeutic strategies for these conditions.