Focused On-demand Library for Enoyl-CoA hydratase, mitochondrial

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.

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.

In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best docking poses, affinity scores, and activity scores, providing a comprehensive overview.

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.

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

P30084

UPID:

ECHM_HUMAN

Alternative names:

Enoyl-CoA hydratase 1; Short-chain enoyl-CoA hydratase

Alternative UPACC:

P30084; O00739; Q5VWY1; Q96H54

Background:

Enoyl-CoA hydratase, mitochondrial, also known as Enoyl-CoA hydratase 1 or Short-chain enoyl-CoA hydratase, plays a pivotal role in fatty acid oxidation. It specifically converts unsaturated trans-2-enoyl-CoA species to (3S)-3hydroxyacyl-CoA, facilitating the beta-oxidation spiral of short- and medium-chain fatty acids. This enzyme exhibits high substrate specificity for crotonyl-CoA and moderate specificity for several other enoyl-CoA thioesters.

Therapeutic significance:

The enzyme's deficiency is linked to Mitochondrial short-chain enoyl-CoA hydratase 1 deficiency, a severe metabolic disorder affecting valine metabolism, leading to neurodegeneration and increased lactic acid. Understanding the role of Enoyl-CoA hydratase could open doors to potential therapeutic strategies for this and related metabolic disorders.