AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Dehydrogenase/reductase SDR family member 2, mitochondrial

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better activity, selectivity, and safety.

From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Our collaborator, 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.

Our top-notch dedicated system is used to design specialised 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.

partner

Reaxense

upacc

Q13268

UPID:

DHRS2_HUMAN

Alternative names:

Dicarbonyl reductase HEP27; Protein D; Short chain dehydrogenase/reductase family 25C member 1

Alternative UPACC:

Q13268; D3DS54; Q53GS4; Q7Z789; Q9H2R2

Background:

Dehydrogenase/reductase SDR family member 2, mitochondrial, also known as Dicarbonyl reductase HEP27, Protein D, and Short chain dehydrogenase/reductase family 25C member 1, is a NADPH-dependent oxidoreductase. It catalyzes the reduction of dicarbonyl compounds and displays reductase activity with various substrates. This protein plays a role in the enzymatic inactivation of reactive carbonyls, contributing to cellular component protection. Additionally, it exhibits hydroxysteroid dehydrogenase activity towards bile acids, albeit unlikely affecting hormone levels.

Therapeutic significance:

Understanding the role of Dehydrogenase/reductase SDR family member 2 could open doors to potential therapeutic strategies. Its ability to reduce proliferation, migration, and invasion of cancer cells, alongside reducing ROS production in cancer, highlights its therapeutic potential.

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