AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for (3R)-3-hydroxyacyl-CoA dehydrogenase

Available from Reaxense
Predicted by Alphafold

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.

Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed by our partner Reaxense.

The library includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal docking poses, affinity scores, and activity scores, providing a comprehensive overview.

We employ our advanced, specialised process to create 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.

Our library stands out due to several important features:

  • The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.
  • Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.
  • Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.
  • Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.

partner

Reaxense

upacc

Q92506

UPID:

DHB8_HUMAN

Alternative names:

17-beta-hydroxysteroid dehydrogenase 8; 3-ketoacyl-[acyl-carrier-protein] reductase alpha subunit; 3-oxoacyl-[acyl-carrier-protein] reductase; Estradiol 17-beta-dehydrogenase 8; Protein Ke6; Short chain dehydrogenase/reductase family 30C member 1; Testosterone 17-beta-dehydrogenase 8

Alternative UPACC:

Q92506; A6NLX7; Q5STP7; Q9UIQ1

Background:

(3R)-3-hydroxyacyl-CoA dehydrogenase plays a pivotal role in mitochondrial fatty acid biosynthesis, acting as a scaffold for the assembly of the KAR complex. It catalyzes the NAD-dependent conversion of (3R)-3-hydroxyacyl-CoA into 3-ketoacyl-CoA, essential for energy production. This protein, also known as 17-beta-hydroxysteroid dehydrogenase 8, exhibits specificity towards estradiol, contributing to steroid hormone metabolism.

Therapeutic significance:

Understanding the role of (3R)-3-hydroxyacyl-CoA dehydrogenase could open doors to potential therapeutic strategies, particularly in disorders related to mitochondrial function and steroid hormone imbalance.

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