Focused On-demand Library for Phosphatidylcholine-sterol acyltransferase

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better 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.

In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best docking poses, affinity scores, and activity scores, providing a comprehensive overview.

Our high-tech, dedicated method is applied to construct targeted 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

P04180

UPID:

LCAT_HUMAN

Alternative names:

1-alkyl-2-acetylglycerophosphocholine esterase; Lecithin-cholesterol acyltransferase; Phospholipid-cholesterol acyltransferase; Platelet-activating factor acetylhydrolase

Alternative UPACC:

P04180; Q53XQ3

Background:

Phosphatidylcholine-sterol acyltransferase, also known as Lecithin-cholesterol acyltransferase, plays a pivotal role in lipoprotein metabolism. It is synthesized mainly in the liver, facilitating the conversion of cholesterol and phosphatidylcholines to cholesteryl esters on lipoproteins, crucial for cholesterol transport back to the liver. This enzyme also influences cerebral spinal fluid levels of APOE and APOA1, contributing to the maturation of glial-derived lipoproteins.

Therapeutic significance:

Mutations in this enzyme lead to disorders like Lecithin-cholesterol acyltransferase deficiency and Fish-eye disease, characterized by abnormal cholesterol esterification, corneal opacities, and renal failure. Understanding its role could unveil new therapeutic strategies for these lipid metabolism disorders.