Focused On-demand Library for Choline kinase alpha

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved activity, selectivity, and safety.

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

The library includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.

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

Fig. 1. The sreening 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 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

Reaxense

upacc

P35790

UPID:

CHKA_HUMAN

Alternative names:

CHETK-alpha; Ethanolamine kinase

Alternative UPACC:

P35790; Q8NE29

Background:

Choline kinase alpha (CHKA), also known as CHETK-alpha and Ethanolamine kinase, is pivotal in phospholipid biosynthesis. It catalyzes the phosphorylation of choline to phosphocholine, a critical step in phosphatidylcholine production. CHKA also contributes to phosphatidylethanolamine biosynthesis by phosphorylating ethanolamine. Its activity is notably higher with choline. Furthermore, CHKA plays a significant role in lipolysis of lipid droplets under glucose deprivation, indicating its involvement in cellular energy management.

Therapeutic significance:

CHKA is linked to a neurodevelopmental disorder characterized by severe developmental delay, microcephaly, and seizures. This association underscores its potential as a target for therapeutic intervention in genetic disorders affecting neurodevelopment. Understanding the role of Choline kinase alpha could open doors to potential therapeutic strategies.