Focused On-demand Library for Choline/ethanolaminephosphotransferase 1

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.

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.

We employ our advanced, specialised process to create targeted libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize 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

Q9Y6K0

UPID:

CEPT1_HUMAN

Alternative names:

1-alkenyl-2-acylglycerol choline phosphotransferase

Alternative UPACC:

Q9Y6K0; Q69YJ9; Q9P0Y8

Background:

Choline/ethanolaminephosphotransferase 1, also known as 1-alkenyl-2-acylglycerol choline phosphotransferase, plays a crucial role in phospholipid biosynthesis. It catalyzes the formation of phosphatidylcholine and phosphatidylethanolamine, essential components of cell membranes, from CDP-choline and CDP-ethanolamine, respectively. This enzyme is pivotal in the protein-dependent process of phospholipid transport, ensuring the distribution of phosphatidyl choline to the lumenal surface of cellular membranes.

Therapeutic significance:

Understanding the role of Choline/ethanolaminephosphotransferase 1 could open doors to potential therapeutic strategies. Its involvement in phospholipid biosynthesis and transport underlines its importance in maintaining cellular integrity and function, suggesting that modulation of its activity could have implications in treating diseases related to membrane dysfunction or lipid metabolism disorders.