Focused On-demand Library for Phosphatidylinositol 3,4,5-trisphosphate 3-phosphatase and dual-specificity protein phosphatase PTEN

Details

Focused On-demand Libraries - Receptor.AI 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 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.


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
P60484

UPID:
PTEN_HUMAN

ALTERNATIVE NAMES:
Mutated in multiple advanced cancers 1; Phosphatase and tensin homolog

ALTERNATIVE UPACC:
P60484; B2R904; F2YHV0; O00633; O02679; Q6ICT7

BACKGROUND:
The PTEN protein, a dual-specificity phosphatase, is essential for regulating the PI3K-AKT/PKB signaling pathway, influencing cell growth, proliferation, and survival. Its lipid phosphatase activity is crucial for its tumor suppressor function, highlighting its role in preventing malignant transformation.

THERAPEUTIC SIGNIFICANCE:
Given PTEN's involvement in a spectrum of disorders from macrocephaly/autism syndrome to squamous cell carcinoma, targeting this protein could offer novel therapeutic avenues. Its central role in cellular signaling pathways presents opportunities for the development of targeted therapies, especially in oncology and genetic syndromes.

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