Focused On-demand Library for Hexokinase-2

Focused On-demand Libraries - Receptor.AI 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 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.


Our high-tech, dedicated method is applied to construct targeted libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage activity and selectivity.


Our library is unique due to several crucial aspects:


  • Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.

  • By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.

  • The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.

  • Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.

PARTNER
Receptor.AI
 
UPACC
P52789

UPID:
HXK2_HUMAN

ALTERNATIVE NAMES:
Hexokinase type II; Hexokinase-B; Muscle form hexokinase

ALTERNATIVE UPACC:
P52789; D6W5J2; Q8WU87; Q9UN82

BACKGROUND:
Hexokinase-2, identified by its alternative names Hexokinase type II, Hexokinase-B, and Muscle form hexokinase, is a key enzyme in the glycolytic pathway. It facilitates the initial step of glycolysis through the phosphorylation of D-glucose to D-glucose 6-phosphate. Beyond its metabolic functions, Hexokinase-2 is instrumental in preserving the outer mitochondrial membrane's integrity, which is essential for preventing apoptosis by blocking the release of molecules that trigger cell death.

THERAPEUTIC SIGNIFICANCE:
Understanding the role of Hexokinase-2 could open doors to potential therapeutic strategies.

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