Focused On-demand Library for Aldo-keto reductase family 1 member A1

Details

Focused On-demand Libraries - Receptor.AI 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.


The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by Reaxense.


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


 

Fig. 1. The screening 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
Receptor.AI
 
UPACC
P14550

UPID:
AK1A1_HUMAN

ALTERNATIVE NAMES:
Alcohol dehydrogenase [NADP(+)]; Aldehyde reductase; Glucuronate reductase; Glucuronolactone reductase

ALTERNATIVE UPACC:
P14550; A8KAL8; D3DQ04; Q6IAZ4

BACKGROUND:
The enzyme Aldo-keto reductase family 1 member A1, also referred to as Aldehyde reductase or Glucuronate reductase, is integral to the body's defense mechanism against toxic compounds. It efficiently reduces a variety of carbonyl-containing compounds, including those elevated in diabetes, such as methylglyoxal, and plays a role in the activation of procarcinogens. Its preference for negatively charged substrates like glucuronate underscores its specificity and importance in cellular detoxification processes.

THERAPEUTIC SIGNIFICANCE:
The exploration of Aldo-keto reductase family 1 member A1's function offers promising avenues for therapeutic intervention. Given its critical role in reducing toxic aldehydes and involvement in drug metabolism, targeting this enzyme could lead to innovative treatments for diseases linked to aldehyde toxicity and enhance the efficacy of certain chemotherapeutic agents.

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