Focused On-demand Library for Phospholipid phosphatase 5

Details

Focused On-demand Libraries - Receptor.AI 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.


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.


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.


We use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost 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
Q8NEB5

UPID:
PLPP5_HUMAN

ALTERNATIVE NAMES:
Phosphatidic acid phosphatase type 2 domain-containing protein 1B

ALTERNATIVE UPACC:
Q8NEB5; C9JKF5; Q3KQX6; Q9BY45

BACKGROUND:
The enzyme Phospholipid phosphatase 5, recognized alternatively as Phosphatidic acid phosphatase type 2 domain-containing protein 1B, is integral to the phospholipid metabolism pathway. It uniquely functions without magnesium to catalyze the conversion of diacylglycerol pyrophosphate to phosphatidate, and also acts on phosphatidate and lysophosphatidate. Its activity is essential for both the synthesis of lipids and the generation or degradation of lipid-signaling molecules, highlighting its broad substrate specificity.

THERAPEUTIC SIGNIFICANCE:
Understanding the role of Phospholipid phosphatase 5 could open doors to potential therapeutic strategies.

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