AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Phosphatidylglycerophosphatase and protein-tyrosine phosphatase 1

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense 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.

We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Our partner Reaxense helps in synthesizing and delivering these compounds.

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 top-notch dedicated system is used to design specialised libraries for enzymes.

 Fig. 1. The sreening workflow of Receptor.AI

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage 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

Reaxense

upacc

Q8WUK0

UPID:

PTPM1_HUMAN

Alternative names:

PTEN-like phosphatase; Phosphoinositide lipid phosphatase; Protein-tyrosine phosphatase mitochondrial 1

Alternative UPACC:

Q8WUK0; E9PAT8; Q7Z557; Q96CR2; Q9BXV8

Background:

Phosphatidylglycerophosphatase and protein-tyrosine phosphatase 1, known by alternative names such as PTEN-like phosphatase and Phosphoinositide lipid phosphatase, plays a pivotal role in cellular processes. It dephosphorylates phosphatidylglycerophosphate to phosphatidylglycerol, an essential step in cardiolipin biosynthesis. This mitochondrial-specific phospholipid is crucial for maintaining membrane integrity and organelle activities. Additionally, it exhibits phosphatase activity towards phosphoproteins, significantly impacting ATP production and mitochondrial function.

Therapeutic significance:

Understanding the role of Phosphatidylglycerophosphatase and protein-tyrosine phosphatase 1 could open doors to potential therapeutic strategies.

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