Focused On-demand Library for Tyrosine-protein phosphatase non-receptor type 1

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior 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.


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.


We employ our advanced, specialised process to create 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
P18031

UPID:
PTN1_HUMAN

ALTERNATIVE NAMES:
Protein-tyrosine phosphatase 1B

ALTERNATIVE UPACC:
P18031; Q5TGD8; Q9BQV9; Q9NQQ4

BACKGROUND:
The enzyme Tyrosine-protein phosphatase non-receptor type 1, alternatively named Protein-tyrosine phosphatase 1B, is a regulator of the endoplasmic reticulum unfolded protein response through its action on EIF2AK3/PERK. Its dephosphorylation activity inactivates EIF2AK3/PERK's protein kinase function. This protein is crucial in CKII- and p60c-src-induced signal transduction pathways and may play a significant role in the EFNA5-EPHA3 signaling pathway, which is essential for cell reorganization and repulsion. It is also involved in regulating the hepatocyte growth factor receptor signaling pathway by dephosphorylating MET.

THERAPEUTIC SIGNIFICANCE:
Exploring the functions of Tyrosine-protein phosphatase non-receptor type 1 offers a pathway to identifying novel therapeutic strategies.

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