Focused On-demand Library for Glycogen debranching enzyme

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.

The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by our partner 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.

Fig. 1. The sreening workflow of Receptor.AI

Utilising molecular simulations, our approach thoroughly examines a wide array of proteins, tracking their conformational changes individually and within complexes. Ensemble virtual screening enables us to address conformational flexibility, revealing essential binding sites at functional regions and allosteric locations. Our rigorous analysis guarantees that no potential mechanism of action is overlooked, aiming to uncover new therapeutic targets and lead compounds across diverse biological functions.

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

P35573

UPID:

GDE_HUMAN

Alternative names:

Glycogen debrancher

Alternative UPACC:

P35573; A6NCX7; A6NEK2; D3DT51; P78354; P78544; Q59H92; Q6AZ90; Q9UF08

Background:

The Glycogen debranching enzyme, also known as Glycogen debrancher, plays a pivotal role in glycogen degradation. It functions as both a 1,4-alpha-D-glucan:1,4-alpha-D-glucan 4-alpha-D-glycosyltransferase and amylo-1,6-glucosidase. This enzyme is crucial for the proper metabolism of glycogen, a major energy storage molecule in humans.

Therapeutic significance:

Glycogen storage disease type 3 (GSD 3) is directly linked to mutations affecting the Glycogen debranching enzyme. GSD 3 manifests in various forms, including GSD 3A and 3B, with symptoms ranging from hepatomegaly and hypoglycemia to short stature and myopathy. Understanding the role of Glycogen debranching enzyme could lead to targeted therapies for GSD 3, improving patient outcomes.