AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Aldo-keto reductase family 1 member C2

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.

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.

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.

Our top-notch dedicated system is used to design specialised 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

P52895

UPID:

AK1C2_HUMAN

Alternative names:

3-alpha-HSD3; Chlordecone reductase homolog HAKRD; Dihydrodiol dehydrogenase 2; Dihydrodiol dehydrogenase/bile acid-binding protein; Type III 3-alpha-hydroxysteroid dehydrogenase

Alternative UPACC:

P52895; A8K2N9; B4DKR9; Q14133; Q5SR16; Q7M4N1; Q96A71

Background:

Aldo-keto reductase family 1 member C2 (AKR1C2) is a versatile enzyme, catalyzing the reduction of ketosteroids to hydroxysteroids. It plays a pivotal role in steroid hormone metabolism, affecting the levels of androgens and estrogens. AKR1C2 exhibits broad positional specificity, impacting various steroid positions and contributing to the conversion of potent androgens into less active forms.

Therapeutic significance:

The enzyme's involvement in 46,XY sex reversal 8, a disorder of sex development, underscores its clinical relevance. By affecting gene variants, AKR1C2's dysfunction leads to phenotypic discrepancies, highlighting its potential as a target for therapeutic intervention in sex development disorders.

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