Focused On-demand Library for Tyrosine-protein phosphatase non-receptor type 22

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.


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.


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

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.


Our library stands out due to several important features:


  • The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.

  • Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.

  • Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.

  • Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.

PARTNER
Receptor.AI
 
UPACC
Q9Y2R2

UPID:
PTN22_HUMAN

ALTERNATIVE NAMES:
Hematopoietic cell protein-tyrosine phosphatase 70Z-PEP; Lymphoid phosphatase; PEST-domain phosphatase

ALTERNATIVE UPACC:
Q9Y2R2; A0N0K6; B1ALC8; D4NZ71; E9PLD8; E9PPI1; O95063; O95064; Q6IPX8; Q8WVM1

BACKGROUND:
The Tyrosine-protein phosphatase non-receptor type 22, or PTPN22, is integral to the immune system's regulation, specifically in T-cell receptor (TCR) signaling. It dephosphorylates several key components of the immune response, including Src family kinases and ZAP70, thereby modulating the activity of T-cells. Additionally, PTPN22 is involved in the regulation of toll-like receptors and NLRP3 inflammasome assembly, crucial for the body's defense mechanisms.

THERAPEUTIC SIGNIFICANCE:
Given PTPN22's involvement in autoimmune disorders such as Systemic lupus erythematosus, Type 1 diabetes mellitus, Rheumatoid arthritis, and Vitiligo, its study is paramount for the development of novel therapeutic approaches. The protein's regulatory role in immune response offers a promising avenue for the treatment of these diseases, highlighting the importance of continued research in this area.

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