Focused On-demand Library for Cholesteryl ester transfer protein

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 includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal docking poses, affinity scores, and activity scores, providing a comprehensive overview.

We utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance activity and selectivity.

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

P11597

UPID:

CETP_HUMAN

Alternative names:

Lipid transfer protein I

Alternative UPACC:

P11597; Q13987; Q13988; Q53YZ1

Background:

Cholesteryl ester transfer protein (CETP), also known as Lipid transfer protein I, plays a crucial role in lipid metabolism. It facilitates the transfer of neutral lipids, including cholesteryl ester and triglyceride, among lipoprotein particles. This process is essential for the regulation of reverse cholesterol transport, a mechanism vital for removing excess cholesterol from peripheral tissues and returning it to the liver for elimination.

Therapeutic significance:

CETP's involvement in lipid metabolism and its association with Hyperalphalipoproteinemia 1, a condition marked by elevated HDL cholesterol levels, underscores its potential as a target for therapeutic intervention. Understanding the role of CETP could open doors to potential therapeutic strategies aimed at modulating lipid levels and addressing related cardiovascular diseases.