Focused On-demand Library for Choline/ethanolamine kinase

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher 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.

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 top-notch dedicated system is used to design specialised libraries.

Fig. 1. The sreening workflow of Receptor.AI

Our methodology leverages molecular simulations to examine a vast array of proteins, capturing their dynamics in both isolated forms and in complexes with other proteins. Through ensemble virtual screening, we thoroughly account for the protein's conformational mobility, identifying critical binding sites within functional regions and distant allosteric locations. This detailed exploration ensures that we comprehensively assess every possible mechanism of action, with the objective of identifying novel therapeutic targets and lead compounds that span a wide spectrum of biological functions.

Key features that set our library apart include:

The Receptor.AI platform integrates extensive information about the target protein, such as historical experiments, academic research, known ligands, and structural insights, thereby increasing the likelihood of identifying highly relevant compounds.
The platform’s sophisticated molecular simulations are designed to discover potential binding sites, ensuring that our focused library is optimal for the discovery of allosteric inhibitors and binders for cryptic pockets.
With over 50 customisable AI models, verified through extensive testing in commercial drug discovery and research, Receptor.AI is efficient, reliable, and precise. These models are essential in the production of our focused libraries.
Receptor.AI not only produces focused libraries but also provides full services and solutions at every stage of preclinical drug discovery, with a success-based pricing structure that aligns our interests with the success of your project.

partner

Reaxense

upacc

Q9Y259

UPID:

CHKB_HUMAN

Alternative names:

Choline kinase beta; Choline kinase-like protein; Ethanolamine kinase; Ethanolamine kinase beta; choline/ethanolamine kinase beta

Alternative UPACC:

Q9Y259; A0PJM6; Q13388

Background:

Choline/ethanolamine kinase, known by alternative names such as Choline kinase beta and Ethanolamine kinase, plays a pivotal role in phospholipid metabolism. It catalyzes the initial step in the biosynthesis of phosphatidylethanolamine and phosphatidylcholine, crucial components of cell membranes.

Therapeutic significance:

The protein is linked to Muscular dystrophy, congenital, megaconial type, a severe disorder characterized by muscle wasting, intellectual disability, and often fatal cardiomyopathy. Understanding the role of Choline/ethanolamine kinase could open doors to potential therapeutic strategies for this debilitating condition.