Focused On-demand Library for Ethanolamine-phosphate cytidylyltransferase

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior 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 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 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.

Several key aspects differentiate our library:

Receptor.AI compiles an all-encompassing dataset on the target protein, including historical experiments, literature data, known ligands, and structural insights, maximising the chances of prioritising the most pertinent compounds.
The platform employs state-of-the-art molecular simulations to identify potential binding sites, ensuring the focused library is primed for discovering allosteric inhibitors and binders of concealed pockets.
Over 50 customisable AI models, thoroughly evaluated in various drug discovery endeavours and research projects, make Receptor.AI both efficient and accurate. This technology is integral to the development of our focused libraries.
In addition to generating focused libraries, Receptor.AI offers a full range of services and solutions for every step of preclinical drug discovery, with a pricing model based on success, thereby reducing risk and promoting joint project success.

partner

Reaxense

upacc

Q99447

UPID:

PCY2_HUMAN

Alternative names:

CTP:phosphoethanolamine cytidylyltransferase; Phosphorylethanolamine transferase

Alternative UPACC:

Q99447; B7Z7A5; B7ZAS0; F5H8B1; Q6IBM3; Q96G08

Background:

Ethanolamine-phosphate cytidylyltransferase, known as CTP:phosphoethanolamine cytidylyltransferase or Phosphorylethanolamine transferase, plays a pivotal role in the synthesis of phosphatidylethanolamine (PE) from ethanolamine. This process is crucial for maintaining cell membrane integrity and supporting vital cellular functions such as cell division and apoptosis.

Therapeutic significance:

The protein's involvement in Spastic paraplegia 82, a neurodegenerative disorder, highlights its potential as a therapeutic target. Understanding the role of Ethanolamine-phosphate cytidylyltransferase could open doors to potential therapeutic strategies for treating this debilitating condition.