Focused On-demand Library for Choline/ethanolamine kinase

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.

Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed by our partner Reaxense.

The library features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.

We use our state-of-the-art dedicated workflow for designing focused libraries.

Fig. 1. The sreening workflow of Receptor.AI

Our methodology employs molecular simulations to explore a wide array of proteins, capturing their dynamic states both individually and within complexes. Through ensemble virtual screening, we address conformational mobility, uncovering binding sites within functional regions and remote allosteric locations. This thorough exploration ensures no potential mechanism of action is overlooked, aiming to discover novel therapeutic targets and lead compounds across an extensive spectrum of biological functions.

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

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.