Focused On-demand Library for Very-long-chain (3R)-3-hydroxyacyl-CoA dehydratase 1

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better 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 our partner 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.

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

Fig. 1. The sreening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance activity and selectivity.

Key features that set our library apart include:

The Receptor.AI platform integrates extensive information about the target protein, such as historical experiments, academic research, known ligands, and structural insights, thereby increasing the likelihood of identifying highly relevant compounds.
The platform’s sophisticated molecular simulations are designed to discover potential binding sites, ensuring that our focused library is optimal for the discovery of allosteric inhibitors and binders for cryptic pockets.
With over 50 customisable AI models, verified through extensive testing in commercial drug discovery and research, Receptor.AI is efficient, reliable, and precise. These models are essential in the production of our focused libraries.
Receptor.AI not only produces focused libraries but also provides full services and solutions at every stage of preclinical drug discovery, with a success-based pricing structure that aligns our interests with the success of your project.

partner

Reaxense

upacc

B0YJ81

UPID:

HACD1_HUMAN

Alternative names:

3-hydroxyacyl-CoA dehydratase 1; Cementum-attachment protein; Protein-tyrosine phosphatase-like member A

Alternative UPACC:

B0YJ81; B0YJ80; Q6JIC5; Q96FW7; Q9HB93; Q9UHX2

Background:

Very-long-chain (3R)-3-hydroxyacyl-CoA dehydratase 1, also known as 3-hydroxyacyl-CoA dehydratase 1 and Cementum-attachment protein, plays a pivotal role in the elongation of long-chain and very long-chain fatty acids. These fatty acids are crucial for various biological processes, including membrane lipid formation and lipid mediator production. Additionally, this protein contributes to tooth development by influencing cementum formation.

Therapeutic significance:

Congenital myopathy 11, a skeletal muscle disorder marked by severe hypotonia and motor delay, is linked to mutations in the gene encoding this protein. Understanding the role of Very-long-chain (3R)-3-hydroxyacyl-CoA dehydratase 1 could pave the way for novel therapeutic strategies targeting this and potentially other related disorders.