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.


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 features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.


Our high-tech, dedicated method is applied to construct 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
Q16829

UPID:
DUS7_HUMAN

ALTERNATIVE NAMES:
Dual specificity protein phosphatase PYST2

ALTERNATIVE UPACC:
Q16829; Q2M3J7; Q8NFJ0

BACKGROUND:
The Dual specificity protein phosphatase 7, known alternatively as PYST2, is a key regulator of MAPK signaling pathways, including MAPK1/ERK2, MAPK14, and MAPK8. It facilitates meiotic resumption in oocytes through dephosphorylation activities, promoting nuclear envelope breakdown and spindle-assembly checkpoint regulation. This protein's regulatory impact on the CDK1/Cyclin-B complex and its potential to inactivate various PKC isozymes positions it as a crucial player in cell division and oocyte development.

THERAPEUTIC SIGNIFICANCE:
Exploring the functionalities of Dual specificity protein phosphatase 7 offers a promising avenue for developing novel therapeutic approaches. Given its significant role in regulating key signaling pathways and cell division processes, targeting DSP7 could provide innovative treatments for conditions associated with cell cycle and developmental dysregulation.

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