Focused On-demand Library for Tyrosine-protein phosphatase non-receptor type 11

Details

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced activity, selectivity, and safety.


From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Reaxense aids in their synthesis and provision.


The library includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal 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 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
Q06124

UPID:
PTN11_HUMAN

ALTERNATIVE NAMES:
Protein-tyrosine phosphatase 1D; Protein-tyrosine phosphatase 2C; SH-PTP2; SH-PTP3

ALTERNATIVE UPACC:
Q06124; A8K1D9; Q96HD7

BACKGROUND:
The enzyme Tyrosine-protein phosphatase non-receptor type 11, with alternative names including Protein-tyrosine phosphatase 1D and SH-PTP2, is integral to cellular signal transduction, facilitating communication from the cell membrane to the nucleus. It is a key regulator of the MAPK pathway and is responsible for the dephosphorylation of a variety of proteins such as GAB1, EGFR, and SOX9, which are crucial for cell growth, differentiation, and migration.

THERAPEUTIC SIGNIFICANCE:
Given its involvement in critical pathways and diseases like LEOPARD syndrome 1, Noonan syndrome 1, juvenile myelomonocytic leukemia, and metachondromatosis, understanding the role of Tyrosine-protein phosphatase non-receptor type 11 could open doors to potential therapeutic strategies. Its pivotal role in disease pathogenesis makes it a promising candidate for targeted interventions.

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