Focused On-demand Library for Glucose-6-phosphate isomerase

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.

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.

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

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance 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

P06744

UPID:

G6PI_HUMAN

Alternative names:

Autocrine motility factor; Neuroleukin; Phosphoglucose isomerase; Phosphohexose isomerase; Sperm antigen 36

Alternative UPACC:

P06744; B4DG39; Q9BRD3; Q9BSK5; Q9UHE6

Background:

Glucose-6-phosphate isomerase, known by alternative names such as Autocrine motility factor, Neuroleukin, and Phosphohexose isomerase, plays a crucial role in glycolysis and gluconeogenesis by catalyzing the conversion of glucose-6-phosphate to fructose-6-phosphate. Beyond its enzymatic functions, it serves as a cytokine influencing angiogenesis, neurotrophic activities, and immunoglobulin secretion.

Therapeutic significance:

The protein's deficiency is linked to Hemolytic anemia, non-spherocytic, due to glucose phosphate isomerase deficiency, highlighting its critical role in metabolic pathways. Understanding the multifaceted functions of Glucose-6-phosphate isomerase could pave the way for innovative therapeutic strategies targeting metabolic disorders and beyond.