Focused On-demand Library for Sestrin-3

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.


We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by Reaxense.


The library includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal docking poses, affinity scores, and activity scores, providing a comprehensive overview.


We use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage activity and selectivity.


Our library is unique due to several crucial aspects:


  • Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.

  • By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.

  • The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.

  • Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.

PARTNER
Receptor.AI
 
UPACC
P58005

UPID:
SESN3_HUMAN

ALTERNATIVE NAMES:
-

ALTERNATIVE UPACC:
P58005; B7Z7P9; Q96AD1

BACKGROUND:
Sestrin-3 emerges as a key metabolic regulator, with its gene product identified as P58005. This protein is instrumental in modulating the TORC1 signaling pathway, serving as an intracellular sensor for leucine, a critical amino acid in metabolic processes. By similarity, it is also implicated in the insulin-receptor signaling pathway through TORC2 activation, suggesting a broad role in cellular metabolism. Furthermore, Sestrin-3's involvement in protecting cells from oxidative and genotoxic stresses, by preventing the build-up of reactive oxygen species through its unique enzymatic activity, positions it as a crucial player in cellular defense mechanisms.

THERAPEUTIC SIGNIFICANCE:
Exploring the multifunctional role of Sestrin-3 offers promising avenues for developing novel therapeutic interventions, especially in diseases linked to metabolic dysregulation and oxidative stress.

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