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.


Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed 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.


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 distinguishes itself through several key aspects:


  • The Receptor.AI platform integrates all available data about the target protein, including past experiments, literature data, known ligands, structural information and more. This consolidated approach maximises the probability of prioritising highly relevant compounds.

  • The platform uses sophisticated molecular simulations to identify possible binding sites so that the compounds in the focused library are suitable for discovering allosteric inhibitors and the binders for cryptic pockets.

  • The platform integrates over 50 highly customisable AI models, which are thoroughly tested and validated on a multitude of commercial drug discovery programs and research projects. It is designed to be efficient, reliable and accurate. All this power is utilised when producing the focused libraries.

  • In addition to producing the focused libraries, Receptor.AI provides services and end-to-end solutions at every stage of preclinical drug discovery. The pricing model is success-based, which reduces your risks and leverages the mutual benefits of the project's success.


PARTNER
Receptor.AI
 
UPACC
Q16828

UPID:
DUS6_HUMAN

ALTERNATIVE NAMES:
Dual specificity protein phosphatase PYST1; Mitogen-activated protein kinase phosphatase 3

ALTERNATIVE UPACC:
Q16828; O75109; Q53Y75; Q9BSH6

BACKGROUND:
The protein Dual specificity protein phosphatase 6, known for its alternative names Dual specificity protein phosphatase PYST1 and Mitogen-activated protein kinase phosphatase 3, is integral in dephosphorylating spinal MAPK1/3 and MAP kinase p38. This action is essential for resolving acute postoperative allodynia and contributes to the resolution of acute pain in wound tissue.

THERAPEUTIC SIGNIFICANCE:
Given its critical function in alleviating chronic postoperative pain and its role in cell differentiation, exploring Dual specificity protein phosphatase 6's mechanisms offers promising avenues for developing targeted pain management therapies and enhancing our understanding of cell differentiation processes.

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