Focused On-demand Library for Phosphoglycerate kinase 1

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.

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.

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 utilise our cutting-edge, exclusive workflow to develop focused 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

P00558

UPID:

PGK1_HUMAN

Alternative names:

Cell migration-inducing gene 10 protein; Primer recognition protein 2

Alternative UPACC:

P00558; A8K4W6; B7Z7A9; Q5J7W1; Q6IBT6; Q8NI87

Background:

Phosphoglycerate kinase 1 (PGK-1) is a pivotal enzyme in the glycolytic pathway, facilitating the conversion of 1,3-diphosphoglycerate to 3-phosphoglycerate. Beyond its glycolytic function, PGK-1 also plays roles in DNA replication as a polymerase alpha cofactor and in sperm motility, highlighting its diverse biological significance.

Therapeutic significance:

PGK-1 deficiency, a condition marked by hemolytic anemia, rhabdomyolysis, myopathy, and neurologic symptoms, underscores the enzyme's critical role in human health. Targeting PGK-1 pathways offers a promising avenue for therapeutic intervention in this multifaceted disease.