Focused On-demand Library for Ketimine reductase mu-crystallin

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved activity, selectivity, and safety.

We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by our associate Reaxense.

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.

We utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage 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

Q14894

UPID:

CRYM_HUMAN

Alternative names:

NADP-regulated thyroid-hormone-binding protein

Alternative UPACC:

Q14894; D5MNX0; Q5HYB7

Background:

Ketimine reductase mu-crystallin, also known as NADP-regulated thyroid-hormone-binding protein, plays a crucial role in the brain's chemical processes. It specifically catalyzes the reduction of imine bonds in substrates like cystathionine ketimine and lanthionine ketimine. Additionally, it interacts with thyroid hormone, acting as a potent reversible inhibitor, which suggests its involvement in regulating triiodothyronine's intracellular concentration and its nuclear receptor access.

Therapeutic significance:

The protein's association with Deafness, autosomal dominant, 40, underscores its clinical relevance. This condition, characterized by non-syndromic sensorineural hearing loss, is linked to variants affecting the gene encoding this protein. Understanding the role of Ketimine reductase mu-crystallin could open doors to potential therapeutic strategies for hearing loss and related neurological conditions.