Focused On-demand Library for Beta-enolase

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.

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 effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.

Our top-notch dedicated system is used to design specialised 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

P13929

UPID:

ENOB_HUMAN

Alternative names:

2-phospho-D-glycerate hydro-lyase; Enolase 3; Muscle-specific enolase; Skeletal muscle enolase

Alternative UPACC:

P13929; B4DUI6; B4DUM6; D3DTL2; E7ENK8; Q96AE2

Background:

Beta-enolase, also known as Enolase 3, plays a pivotal role in glycolysis, catalyzing the conversion of 2-phosphoglycerate to phosphoenolpyruvate. Predominantly expressed in muscle tissues, it is crucial for striated muscle development and regeneration. Its alternative names include 2-phospho-D-glycerate hydro-lyase, Muscle-specific enolase, and Skeletal muscle enolase.

Therapeutic significance:

Beta-enolase's dysfunction is linked to Glycogen storage disease 13, a metabolic disorder characterized by exercise-induced myalgias, muscle weakness, and increased serum creatine kinase. Understanding the role of Beta-enolase could open doors to potential therapeutic strategies for this condition.