Focused On-demand Library for 17-beta-hydroxysteroid dehydrogenase type 3

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.

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.

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 use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance 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

P37058

UPID:

DHB3_HUMAN

Alternative names:

Estradiol 17-beta-dehydrogenase 2; Short chain dehydrogenase/reductase family 12C member 2; Testicular 17-beta-hydroxysteroid dehydrogenase; Testosterone 17-beta-dehydrogenase 3

Alternative UPACC:

P37058; Q5U0Q6

Background:

17-beta-hydroxysteroid dehydrogenase type 3 plays a pivotal role in the biosynthesis of androgens, catalyzing the conversion of 17-oxosteroids to 17beta-hydroxysteroids. It specifically facilitates the reduction of androstenedione to testosterone, a critical androgen in male development. This enzyme uniquely utilizes NADPH for the reduction process, distinguishing it from other enzymes in its family.

Therapeutic significance:

The enzyme's deficiency is linked to Male pseudohermaphroditism with gynecomastia, a disorder stemming from inadequate testosterone synthesis. Understanding the enzyme's function could pave the way for novel treatments targeting the underlying genetic variants, offering hope for affected individuals.