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.


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 high-tech, dedicated method is applied to construct targeted libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve 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
Q13043

UPID:
STK4_HUMAN

ALTERNATIVE NAMES:
Mammalian STE20-like protein kinase 1; STE20-like kinase MST1; Serine/threonine-protein kinase Krs-2

ALTERNATIVE UPACC:
Q13043; B2RCR8; Q15802; Q4G156; Q5H982; Q6PD60; Q9BR32; Q9NTZ4

BACKGROUND:
The protein Serine/threonine-protein kinase 4, with alternative names Mammalian STE20-like protein kinase 1 and STE20-like kinase MST1, is a key component in apoptosis and the Hippo signaling pathway, which is critical for restricting proliferation and promoting apoptosis for tumor suppression.

THERAPEUTIC SIGNIFICANCE:
Given its pivotal role in Immunodeficiency 110 with lymphoproliferation, targeting STK4 offers a promising avenue for developing treatments for this syndrome and its associated risks of lymphoproliferative disorders, highlighting the therapeutic significance of STK4 in immune-related diseases.

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