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

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher activity, selectivity, and safety.


We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by 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.


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


 

Fig. 1. The screening workflow of Receptor.AI

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage 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
Receptor.AI
 
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:
The enzyme (3R)-3-hydroxyacyl-CoA dehydrogenase, integral to mitochondrial fatty acid synthesis, stabilizes the KAR complex and facilitates the conversion of hydroxyacyl-CoA to ketoacyl-CoA. It exhibits a preference for NAD(+) and (3R)-3-hydroxyacyl-CoA, underscoring its specificity. Additionally, it functions as a 17-beta-hydroxysteroid dehydrogenase, with a pronounced activity towards estradiol, highlighting its role in hormone regulation.

THERAPEUTIC SIGNIFICANCE:
Exploring the functions of (3R)-3-hydroxyacyl-CoA dehydrogenase offers a promising avenue for developing treatments targeting metabolic and hormonal disorders, leveraging its critical roles in mitochondrial fatty acid synthesis and steroid metabolism.

Looking for more information on this library or underlying technology? Fill out the form below and we will be in touch with all the details you need.


Page 8503 of 8789