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

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior 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 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 employ our advanced, specialised process to create targeted libraries for enzymes.


 

Fig. 1. The screening 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.


Our library is unique due to several crucial aspects:


  • Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.

  • By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.

  • The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.

  • Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.

PARTNER
Receptor.AI
 
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:
The enzyme Aldo-keto reductase family 1 member C2, known by alternative names such as 3-alpha-HSD3 and Dihydrodiol dehydrogenase 2, is crucial in the metabolism of steroid hormones. It regulates the conversion of ketosteroids to hydroxysteroids, influencing the bioavailability of androgens and estrogens, and plays a key role in inactivating the most potent androgen, 5-alpha-dihydrotestosterone.

THERAPEUTIC SIGNIFICANCE:
Understanding the role of Aldo-keto reductase family 1 member C2 could open doors to potential therapeutic strategies. Its direct involvement in 46,XY sex reversal 8 suggests that modulating its activity could offer new avenues for treating this and potentially other related disorders.

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