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 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 utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.

Fig. 1. The sreening 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 distinguishes itself through several key aspects:

The Receptor.AI platform integrates all available data about the target protein, including past experiments, literature data, known ligands, structural information and more. This consolidated approach maximises the probability of prioritising highly relevant compounds.
The platform uses sophisticated molecular simulations to identify possible binding sites so that the compounds in the focused library are suitable for discovering allosteric inhibitors and the binders for cryptic pockets.
The platform integrates over 50 highly customisable AI models, which are thoroughly tested and validated on a multitude of commercial drug discovery programs and research projects. It is designed to be efficient, reliable and accurate. All this power is utilised when producing the focused libraries.
In addition to producing the focused libraries, Receptor.AI provides services and end-to-end solutions at every stage of preclinical drug discovery. The pricing model is success-based, which reduces your risks and leverages the mutual benefits of the project's 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.