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

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher activity, selectivity, and safety.

We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Our partner Reaxense helps in synthesizing and delivering these compounds.

The library features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.

We use our state-of-the-art dedicated workflow for designing 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.

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.







Alternative names:

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

Alternative UPACC:

P14550; A8KAL8; D3DQ04; Q6IAZ4


Aldo-keto reductase family 1 member A1, known by alternative names such as Alcohol dehydrogenase [NADP(+)], Aldehyde reductase, and Glucuronate reductase, plays a pivotal role in cellular processes. It catalyzes the NADPH-dependent reduction of carbonyl-containing compounds to alcohols, targeting a wide array of substrates including aromatic and aliphatic aldehydes, ketones, and bile acids. This enzyme is crucial for detoxifying toxic aldehydes, reducing harmful compounds like methylglyoxal under hyperglycemic conditions, and is involved in the metabolism of xenobiotics and drugs such as doxorubicin and daunorubicin.

Therapeutic significance:

Understanding the role of Aldo-keto reductase family 1 member A1 could open doors to potential therapeutic strategies. Its involvement in detoxifying harmful compounds and metabolizing drugs highlights its potential as a target for developing treatments for conditions associated with oxidative stress and drug metabolism disorders.

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