Focused On-demand Library for Lysophospholipid acyltransferase 2

Details

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher 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 Reaxense.


Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.


Our high-tech, dedicated method is applied to construct targeted libraries for enzymes.


 

Fig. 1. The screening 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.


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
Receptor.AI
 
UPACC
Q6ZWT7

UPID:
MBOA2_HUMAN

ALTERNATIVE NAMES:
1-acylglycerophosphate O-acyltransferase MBOAT2; 1-acylglycerophosphocholine O-acyltransferase MBOAT2; 1-acylglycerophosphoethanolamine MBOAT2 O-acyltransferase; Lysophosphatidic acid acyltransferase; Lysophosphatidylcholine acyltransferase; Lysophosphatidylcholine acyltransferase 4; Lysophosphatidylethanolamine acyltransferase; Membrane-bound O-acyltransferase domain-containing protein 2

ALTERNATIVE UPACC:
Q6ZWT7; A9EDR2; Q8NCE7; Q96KY4

BACKGROUND:
The enzyme Lysophospholipid acyltransferase 2, also known as MBOAT2, is integral to the synthesis of phospholipids, facilitating the acylation of lysophospholipids within the Lands cycle. With alternative names like Lysophosphatidic acid acyltransferase and Lysophosphatidylcholine acyltransferase 4, it underscores its versatility in substrate preference, albeit with a marked affinity for oleoyl-CoA.

THERAPEUTIC SIGNIFICANCE:
The exploration of Lysophospholipid acyltransferase 2's function offers a promising avenue for drug discovery, particularly in conditions linked to abnormal lipid metabolism. By elucidating its role in phospholipid remodeling, novel therapeutic interventions targeting cellular lipid balance can be developed, offering hope for managing metabolic disorders.

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