Focused On-demand Library for Ceruloplasmin

Details

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher 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.


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


 

Fig. 1. The screening workflow of Receptor.AI

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize 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
P00450

UPID:
CERU_HUMAN

ALTERNATIVE NAMES:
Ferroxidase

ALTERNATIVE UPACC:
P00450; Q14063; Q2PP18; Q9UKS4

BACKGROUND:
Ceruloplasmin, bearing the alternative name Ferroxidase, is a copper-binding glycoprotein with a significant role in iron metabolism. It oxidizes Fe(2+) to Fe(3+), aiding in iron transport and preventing the release of radical oxygen species. Its involvement extends to providing Cu(2+) ions for GPC1 heparan sulfate chain degradation and potentially supporting fetal lung development or antioxidant defense in the lungs.

THERAPEUTIC SIGNIFICANCE:
The protein's link to Aceruloplasminemia, a disorder of iron accumulation, highlights its importance in managing iron levels within the body. The disease's symptoms, including retinal degeneration, diabetes, and neurological issues, reflect the critical nature of Ceruloplasmin in iron regulation. Exploring the role of Ceruloplasmin could open doors to potential therapeutic strategies for managing iron-related conditions.

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