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

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced 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 our partner 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.

Our high-tech, dedicated method is applied to construct targeted libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost 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

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.