Focused On-demand Library for Dual specificity protein phosphatase 26

Details

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.


From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Reaxense aids in their synthesis and provision.


Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.


We employ our advanced, specialised process to create 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
Q9BV47

UPID:
DUS26_HUMAN

ALTERNATIVE NAMES:
Dual specificity phosphatase SKRP3; Low-molecular-mass dual-specificity phosphatase 4; Mitogen-activated protein kinase phosphatase 8; Novel amplified gene in thyroid anaplastic cancer

ALTERNATIVE UPACC:
Q9BV47; D3DSV8; Q9BTW0

BACKGROUND:
The protein Dual specificity protein phosphatase 26, known under various names such as Low-molecular-mass dual-specificity phosphatase 4 and Novel amplified gene in thyroid anaplastic cancer, is pivotal in modulating key signaling pathways. It achieves this by dephosphorylating and inactivating MAPK1 and MAPK3, leading to significant cellular effects including the modulation of heat shock factor protein 4 activity and the inhibition of p38-mediated apoptosis in thyroid cancer cells.

THERAPEUTIC SIGNIFICANCE:
Exploring the functionalities of Dual specificity protein phosphatase 26 unveils promising avenues for the development of innovative therapeutic approaches.

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