Focused On-demand Library for Protein smoothened

Details

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced 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.


Our high-tech, dedicated method is applied to construct targeted 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.


Key features that set our library apart include:


  • The Receptor.AI platform integrates extensive information about the target protein, such as historical experiments, academic research, known ligands, and structural insights, thereby increasing the likelihood of identifying highly relevant compounds.

  • The platform’s sophisticated molecular simulations are designed to discover potential binding sites, ensuring that our focused library is optimal for the discovery of allosteric inhibitors and binders for cryptic pockets.

  • With over 50 customisable AI models, verified through extensive testing in commercial drug discovery and research, Receptor.AI is efficient, reliable, and precise. These models are essential in the production of our focused libraries.

  • Receptor.AI not only produces focused libraries but also provides full services and solutions at every stage of preclinical drug discovery, with a success-based pricing structure that aligns our interests with the success of your project.

PARTNER
Receptor.AI
 
UPACC
Q99835

UPID:
SMO_HUMAN

ALTERNATIVE NAMES:
Protein Gx

ALTERNATIVE UPACC:
Q99835; A4D1K5

BACKGROUND:
The smoothened protein, identified by the alternative name Protein Gx, is integral to the hedgehog signaling pathway. It interacts with the patched protein to transduce signals essential for cell growth and differentiation. Its role in sequestering protein kinase A and activating GLI transcription factors highlights its significance in cellular signaling.

THERAPEUTIC SIGNIFICANCE:
Mutations affecting Protein smoothened are causative of Curry-Jones syndrome, characterized by a spectrum of physical anomalies and predisposition to several tumor types. Given its critical function in cell signaling pathways and tumor genesis, targeting Protein smoothened offers a promising avenue for developing treatments for these conditions.

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