Focused On-demand Library for Chronophin

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.


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.


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 in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost 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
Q96GD0

UPID:
PLPP_HUMAN

ALTERNATIVE NAMES:
Pyridoxal phosphate phosphatase

ALTERNATIVE UPACC:
Q96GD0; Q9UGY2

BACKGROUND:
Chronophin, a key enzyme in vitamin B6 metabolism, functions as a pyridoxal phosphate (PLP) phosphatase. It preferentially dephosphorylates PLP, pyridoxine 5'-phosphate (PNP), and pyridoxamine 5'-phosphate (PMP), thereby playing a pivotal role in maintaining vitamin B6 availability. Additionally, Chronophin acts on the actin-depolymerizing factor (ADF)/cofilin family, regulating actin cytoskeleton dynamics, which is essential for cell division and cytokinesis.

THERAPEUTIC SIGNIFICANCE:
The exploration of Chronophin's functions offers a promising avenue for the development of novel therapeutic approaches. Given its critical role in both vitamin B6 metabolism and the regulation of the actin cytoskeleton, targeting Chronophin could lead to breakthroughs in treating diseases where these pathways are disrupted.

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