Focused On-demand Library for Pyruvate kinase PKLR

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.

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 high-tech, dedicated method is applied to construct targeted 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.

Our library stands out due to several important features:

The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.
Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.
Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.
Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.

partner

Reaxense

upacc

P30613

UPID:

KPYR_HUMAN

Alternative names:

Pyruvate kinase 1; Pyruvate kinase isozymes L/R; R-type/L-type pyruvate kinase; Red cell/liver pyruvate kinase

Alternative UPACC:

P30613; O75758; P11973

Background:

Pyruvate kinase PKLR, encompassing alternative names such as Pyruvate kinase 1 and R-type/L-type pyruvate kinase, plays a pivotal role in glycolysis by catalyzing the conversion of phosphoenolpyruvate to pyruvate with ATP synthesis. This enzyme's activity is crucial for energy production in cells.

Therapeutic significance:

Pyruvate kinase PKLR is linked to two significant diseases: Pyruvate kinase hyperactivity and Pyruvate kinase deficiency of red cells. The former is characterized by increased red blood cell ATP, while the latter, a cause of hereditary non-spherocytic hemolytic anemia, varies from severe neonatal jaundice to fully compensated hemolysis. Understanding the role of Pyruvate kinase PKLR could open doors to potential therapeutic strategies for these conditions.