Focused On-demand Library for Indian hedgehog protein

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.


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

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.


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
Q14623

UPID:
IHH_HUMAN

ALTERNATIVE NAMES:
HHG-2

ALTERNATIVE UPACC:
Q14623; B9EGM5; O43322; Q8N4B9

BACKGROUND:
The dually lipidated Indian hedgehog protein N-product, essential for various patterning events during development, interacts with the PTCH1 receptor to activate gene transcription. It plays a crucial role in the morphogenesis of the skeleton, coordinating the growth and differentiation of the endochondral skeleton, and regulates PTHLH expression to prevent chondrocyte hypertrophy while supporting normal chondrocyte proliferation.

THERAPEUTIC SIGNIFICANCE:
Given its involvement in conditions like Brachydactyly A1 and Acrocapitofemoral dysplasia, the therapeutic potential of targeting the Indian hedgehog protein is significant. Exploring its function in skeletal development and disease could open doors to innovative therapeutic strategies for these and potentially other related disorders.

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