Focused On-demand Library for Phosphatidylcholine-sterol acyltransferase

Details

Focused On-demand Libraries - Receptor.AI 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.


We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by 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 employ our advanced, specialised process to create targeted libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve activity and selectivity.


Our library distinguishes itself through several key aspects:


  • The Receptor.AI platform integrates all available data about the target protein, including past experiments, literature data, known ligands, structural information and more. This consolidated approach maximises the probability of prioritising highly relevant compounds.

  • The platform uses sophisticated molecular simulations to identify possible binding sites so that the compounds in the focused library are suitable for discovering allosteric inhibitors and the binders for cryptic pockets.

  • The platform integrates over 50 highly customisable AI models, which are thoroughly tested and validated on a multitude of commercial drug discovery programs and research projects. It is designed to be efficient, reliable and accurate. All this power is utilised when producing the focused libraries.

  • In addition to producing the focused libraries, Receptor.AI provides services and end-to-end solutions at every stage of preclinical drug discovery. The pricing model is success-based, which reduces your risks and leverages the mutual benefits of the project's success.

PARTNER
Receptor.AI
 
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:
The enzyme Phosphatidylcholine-sterol acyltransferase, with alternative names such as Lecithin-cholesterol acyltransferase, is central to extracellular plasma lipoprotein metabolism. It esterifies free cholesterol on HDL and LDL particles, aiding in their transport to the liver, and is involved in the hydrolysis of platelet-activating factor. Its activity is crucial for maintaining lipid homeostasis in the body and brain.

THERAPEUTIC SIGNIFICANCE:
Dysfunction in this enzyme's activity is linked to serious conditions like Lecithin-cholesterol acyltransferase deficiency and Fish-eye disease, which involve lipid metabolism anomalies. Targeting this enzyme's pathway could offer promising avenues for treating these lipid-related diseases.

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