Focused On-demand Library for Very-long-chain (3R)-3-hydroxyacyl-CoA dehydratase 4

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved activity, selectivity, and safety.

From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Our collaborator, Reaxense, aids in their synthesis and provision.

The library includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.

Our top-notch dedicated system is used to design specialised libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve 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

Q5VWC8

UPID:

HACD4_HUMAN

Alternative names:

3-hydroxyacyl-CoA dehydratase 4; Protein-tyrosine phosphatase-like A domain-containing protein 2

Alternative UPACC:

Q5VWC8; Q7Z385

Background:

Very-long-chain (3R)-3-hydroxyacyl-CoA dehydratase 4, also known as 3-hydroxyacyl-CoA dehydratase 4 and Protein-tyrosine phosphatase-like A domain-containing protein 2, plays a crucial role in the elongation of long-chain fatty acids. This enzyme is pivotal in the endoplasmic reticulum-bound enzymatic process, facilitating the addition of two carbons to long- and very long-chain fatty acids/VLCFAs per cycle. It specifically catalyzes the dehydration of the 3-hydroxyacyl-CoA intermediate into trans-2,3-enoyl-CoA, a key step in the production of VLCFAs.

Therapeutic significance:

Understanding the role of Very-long-chain (3R)-3-hydroxyacyl-CoA dehydratase 4 could open doors to potential therapeutic strategies.