Focused On-demand Library for Choline kinase alpha

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.


From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Reaxense aids in their synthesis and provision.


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 screening workflow of Receptor.AI

This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve activity and selectivity.


Our library distinguishes itself through several key aspects:


  • The Receptor.AI platform integrates all available data about the target protein, including past experiments, literature data, known ligands, structural information and more. This consolidated approach maximises the probability of prioritising highly relevant compounds.

  • The platform uses sophisticated molecular simulations to identify possible binding sites so that the compounds in the focused library are suitable for discovering allosteric inhibitors and the binders for cryptic pockets.

  • The platform integrates over 50 highly customisable AI models, which are thoroughly tested and validated on a multitude of commercial drug discovery programs and research projects. It is designed to be efficient, reliable and accurate. All this power is utilised when producing the focused libraries.

  • In addition to producing the focused libraries, Receptor.AI provides services and end-to-end solutions at every stage of preclinical drug discovery. The pricing model is success-based, which reduces your risks and leverages the mutual benefits of the project's success.

PARTNER
Receptor.AI
 
UPACC
P35790

UPID:
CHKA_HUMAN

ALTERNATIVE NAMES:
CHETK-alpha; Ethanolamine kinase

ALTERNATIVE UPACC:
P35790; Q8NE29

BACKGROUND:
Choline kinase alpha, with aliases CHETK-alpha and Ethanolamine kinase, is essential for phospholipid biosynthesis, facilitating the first step by phosphorylating free choline. It exhibits a preference for choline over ethanolamine, highlighting its specificity. Additionally, CHKA's involvement in lipid droplet lipolysis, particularly under glucose scarcity, underscores its adaptive role in cellular metabolism. This enzyme's activity is regulated through phosphorylation and acetylation, illustrating its complex regulation.

THERAPEUTIC SIGNIFICANCE:
The connection of Choline kinase alpha to a neurodevelopmental disorder featuring microcephaly, movement abnormalities, and seizures highlights its clinical relevance. This link offers a promising avenue for exploring CHKA as a therapeutic target, potentially leading to novel treatments for related genetic neurodevelopmental conditions. The exploration of Choline kinase alpha's function could pave the way for innovative therapeutic approaches.

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