Focused On-demand Library for Non-lysosomal glucosylceramidase

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 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.

In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best docking poses, affinity scores, and activity scores, providing a comprehensive overview.

Our top-notch dedicated system is used to design specialised libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize activity and selectivity.

Key features that set our library apart include:

The Receptor.AI platform integrates extensive information about the target protein, such as historical experiments, academic research, known ligands, and structural insights, thereby increasing the likelihood of identifying highly relevant compounds.
The platform’s sophisticated molecular simulations are designed to discover potential binding sites, ensuring that our focused library is optimal for the discovery of allosteric inhibitors and binders for cryptic pockets.
With over 50 customisable AI models, verified through extensive testing in commercial drug discovery and research, Receptor.AI is efficient, reliable, and precise. These models are essential in the production of our focused libraries.
Receptor.AI not only produces focused libraries but also provides full services and solutions at every stage of preclinical drug discovery, with a success-based pricing structure that aligns our interests with the success of your project.

partner

Reaxense

upacc

Q9HCG7

UPID:

GBA2_HUMAN

Alternative names:

Beta-glucocerebrosidase 2; Bile acid beta-glucosidase GBA2; Bile acid glucosyl transferase GBA2; Cholesterol glucosyltransferase GBA2; Cholesteryl-beta-glucosidase GBA2; Glucosylceramidase 2; Non-lysosomal cholesterol glycosyltransferase; Non-lysosomal galactosylceramidase; Non-lysosomal glycosylceramidase

Alternative UPACC:

Q9HCG7; D3DRP2; Q5TCV6; Q96A51; Q96LY1; Q96SJ2; Q9H2L8

Background:

Non-lysosomal glucosylceramidase, known as Beta-glucocerebrosidase 2 among other names, plays a crucial role in the hydrolysis of glucosylceramides to glucose and ceramides. This enzyme is pivotal in cellular processes such as growth, differentiation, and signaling due to its involvement in the metabolism of glycosphingolipids and cholesterol.

Therapeutic significance:

Linked to Spastic paraplegia 46, an autosomal recessive neurodegenerative disorder, understanding the function of Non-lysosomal glucosylceramidase could pave the way for innovative therapeutic approaches targeting this and potentially other related diseases.