Focused On-demand Library for Hexokinase-1

Details

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better 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 Reaxense.


The library includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal docking poses, affinity scores, and activity scores, providing a comprehensive overview.


We utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.


 

Fig. 1. The screening 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
Receptor.AI
 
UPACC
P19367

UPID:
HXK1_HUMAN

ALTERNATIVE NAMES:
Brain form hexokinase; Hexokinase type I; Hexokinase-A

ALTERNATIVE UPACC:
P19367; E9PCK0; O43443; O43444; O75574; Q5VTC3; Q96HC8; Q9NNZ4; Q9NNZ5

BACKGROUND:
Hexokinase-1, with alternative names such as Brain form hexokinase and Hexokinase-A, is crucial for converting various hexoses into their phosphorylated forms, a key step in glycolysis. It also plays a role in the body's immune response to bacterial infection by recognizing peptidoglycan. This multifunctional enzyme is essential for energy metabolism and immune defense.

THERAPEUTIC SIGNIFICANCE:
Understanding the role of Hexokinase-1 could open doors to potential therapeutic strategies. Its direct association with diseases like Hexokinase deficiency, Neuropathy, hereditary motor and sensory, Russe type, and Retinitis pigmentosa 79, underscores its significance in medical research and drug development.

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