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.


We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Reaxense helps in synthesizing and delivering these compounds.


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.


We employ our advanced, specialised process to create targeted libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost 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
Q9Y6P5

UPID:
SESN1_HUMAN

ALTERNATIVE NAMES:
p53-regulated protein PA26

ALTERNATIVE UPACC:
Q9Y6P5; Q2M2B7; Q5T316; Q9NV00; Q9UPD5; Q9Y6P6

BACKGROUND:
Sestrin-1 plays a pivotal role in cellular metabolism and stress response, acting as a leucine sensor that negatively regulates TORC1 signaling in leucine's absence. It is involved in the activation of the TORC1 pathway upon leucine detection, suggesting a significant role in nutrient sensing and metabolic regulation. Additionally, Sestrin-1 contributes to cellular defense mechanisms against oxidative stress by possibly enhancing the transcription of genes combating oxidative damage and promoting the autophagic degradation of KEAP1, thus preventing ROS accumulation.

THERAPEUTIC SIGNIFICANCE:
Understanding the role of Sestrin-1 could open doors to potential therapeutic strategies.

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