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

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.

We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Our partner Reaxense helps in synthesizing and delivering these compounds.

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 high-tech, dedicated method is applied to construct targeted 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.

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

Q9P035

UPID:

HACD3_HUMAN

Alternative names:

3-hydroxyacyl-CoA dehydratase 3; Butyrate-induced protein 1; Protein-tyrosine phosphatase-like A domain-containing protein 1

Alternative UPACC:

Q9P035; A0PJA1; B4DRF4; Q280Z3; Q6PD63; Q8IUI5; Q8NC86; Q8NCB1; Q96T12; Q9NQA7

Background:

Very-long-chain (3R)-3-hydroxyacyl-CoA dehydratase 3, also known as 3-hydroxyacyl-CoA dehydratase 3, Butyrate-induced protein 1, and Protein-tyrosine phosphatase-like A domain-containing protein 1, plays a crucial role in the elongation cycle of long-chain fatty acids. This enzyme is pivotal in the dehydration process of 3-hydroxyacyl-CoA into trans-2,3-enoyl-CoA, facilitating the production of very long-chain fatty acids (VLCFAs). These VLCFAs are essential precursors for membrane lipids and lipid mediators, indicating the enzyme's significant role in cellular processes.

Therapeutic significance:

Understanding the role of Very-long-chain (3R)-3-hydroxyacyl-CoA dehydratase 3 could open doors to potential therapeutic strategies. Its involvement in insulin receptor signaling and modulation of gene expression through Rac1-signaling pathways highlights its potential in influencing metabolic and inflammatory diseases.