Focused On-demand Library for Lysophosphatidylcholine acyltransferase 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.

Our top-notch dedicated system is used to design specialised 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.

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

Reaxense

upacc

Q8NF37

UPID:

PCAT1_HUMAN

Alternative names:

1-acylglycerol-3-phosphate O-acyltransferase; 1-acylglycerophosphocholine O-acyltransferase; 1-alkenylglycerophosphocholine O-acyltransferase; 1-alkylglycerophosphocholine O-acetyltransferase; Acetyl-CoA:lyso-platelet-activating factor acetyltransferase; Acyltransferase-like 2; Phosphonoformate immuno-associated protein 3

Alternative UPACC:

Q8NF37; Q1HAQ1; Q7Z4G6; Q8N3U7; Q8WUL8; Q9GZW6

Background:

Lysophosphatidylcholine acyltransferase 1, known by alternative names such as 1-acylglycerol-3-phosphate O-acyltransferase and Acetyl-CoA:lyso-platelet-activating factor acetyltransferase, plays a crucial role in lipid metabolism. It exhibits acyltransferase and acetyltransferase activities, catalyzing key conversions in the synthesis of phosphatidylcholine and phosphatidic acid. This enzyme prefers saturated fatty acyl-CoAs and is pivotal in respiratory physiology and platelet-activating factor biosynthesis.

Therapeutic significance:

Understanding the role of Lysophosphatidylcholine acyltransferase 1 could open doors to potential therapeutic strategies.