Focused On-demand Library for Ceruloplasmin

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better activity, selectivity, and safety.

From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Our collaborator, 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 sreening 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

Reaxense

upacc

P00450

UPID:

CERU_HUMAN

Alternative names:

Ferroxidase

Alternative UPACC:

P00450; Q14063; Q2PP18; Q9UKS4

Background:

Ceruloplasmin, also known as Ferroxidase, is a blue, copper-binding glycoprotein crucial in iron metabolism. It possesses ferroxidase activity, facilitating the oxidation of Fe(2+) to Fe(3+) without releasing radical oxygen species, and plays a pivotal role in iron transport across cell membranes. Additionally, it contributes to the ascorbate-mediated deaminase degradation of heparan sulfate chains of GPC1 and may influence fetal lung development or pulmonary antioxidant defense.

Therapeutic significance:

Aceruloplasminemia, an autosomal recessive disorder linked to iron metabolism abnormalities, is directly associated with Ceruloplasmin. This condition underscores the protein's critical role in iron homeostasis, manifesting in retinal degeneration, diabetes mellitus, and neurological disturbances. Understanding Ceruloplasmin's function could pave the way for innovative treatments for iron metabolism disorders.