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.


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.


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
Q9NRW4

UPID:
DUS22_HUMAN

ALTERNATIVE NAMES:
JNK-stimulatory phosphatase-1; Low molecular weight dual specificity phosphatase 2; Mitogen-activated protein kinase phosphatase x

ALTERNATIVE UPACC:
Q9NRW4; B4DK56; Q59GW2; Q5VWR2; Q96AR1

BACKGROUND:
The protein Dual specificity protein phosphatase 22, with alternative names such as JNK-stimulatory phosphatase-1 and Mitogen-activated protein kinase phosphatase x, is integral in activating the Jnk signaling pathway. This activation is essential for managing cellular responses to stress and external stimuli.

THERAPEUTIC SIGNIFICANCE:
Exploring the functions of Dual specificity protein phosphatase 22 offers promising avenues for therapeutic intervention. Its critical role in the Jnk signaling pathway highlights its potential in developing treatments for conditions associated with this pathway's dysfunction.

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