Focused On-demand Library for Very-long-chain (3R)-3-hydroxyacyl-CoA dehydratase 2

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior activity, selectivity and safety.

Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed by our partner Reaxense.

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.

We employ our advanced, specialised process to create targeted libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize activity and selectivity.

Our library is unique due to several crucial aspects:

Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.
By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.
The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.
Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.

partner

Reaxense

upacc

Q6Y1H2

UPID:

HACD2_HUMAN

Alternative names:

3-hydroxyacyl-CoA dehydratase 2; Protein-tyrosine phosphatase-like member B

Alternative UPACC:

Q6Y1H2

Background:

Very-long-chain (3R)-3-hydroxyacyl-CoA dehydratase 2, also known as 3-hydroxyacyl-CoA dehydratase 2 and Protein-tyrosine phosphatase-like member B, plays a crucial role in the elongation of very long-chain fatty acids (VLCFA). This process involves a four-step cycle in the endoplasmic reticulum, essential for the production of VLCFAs that serve as precursors of membrane lipids and lipid mediators.

Therapeutic significance:

Understanding the role of Very-long-chain (3R)-3-hydroxyacyl-CoA dehydratase 2 could open doors to potential therapeutic strategies.