Focused On-demand Library for Ketimine reductase mu-crystallin

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.


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.


We utilise our cutting-edge, exclusive workflow to develop focused 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
Q14894

UPID:
CRYM_HUMAN

ALTERNATIVE NAMES:
NADP-regulated thyroid-hormone-binding protein

ALTERNATIVE UPACC:
Q14894; D5MNX0; Q5HYB7

BACKGROUND:
The enzyme Ketimine reductase mu-crystallin, alternatively known as NADP-regulated thyroid-hormone-binding protein, is pivotal in brain chemistry, facilitating the reduction of imine bonds in key substrates. Its binding with thyroid hormone, a significant reversible inhibitor, highlights its regulatory function on triiodothyronine's free intracellular concentration and nuclear receptor interaction.

THERAPEUTIC SIGNIFICANCE:
Linked to Deafness, autosomal dominant, 40, a form of sensorineural hearing loss, Ketimine reductase mu-crystallin's gene variants play a critical role in the disease's manifestation. The exploration of this protein's function offers promising avenues for developing treatments for hearing impairments and potentially other neurological disorders.

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