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

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher 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 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.


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


 

Fig. 1. The screening 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 stands out due to several important features:


  • The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.

  • Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.

  • Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.

  • Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.

PARTNER
Receptor.AI
 
UPACC
P30084

UPID:
ECHM_HUMAN

ALTERNATIVE NAMES:
Enoyl-CoA hydratase 1; Short-chain enoyl-CoA hydratase

ALTERNATIVE UPACC:
P30084; O00739; Q5VWY1; Q96H54

BACKGROUND:
The mitochondrial enzyme Enoyl-CoA hydratase 1, also recognized as Short-chain enoyl-CoA hydratase, is crucial for the hydration of medium- and short-chain fatty enoyl-CoA thioesters, integral to fatty acid oxidation. It has a key role in converting (2E)-enoyl-CoA to (3S)-3hydroxyacyl-CoA, with a preference for substrates like crotonyl-CoA, showcasing its essential function in energy metabolism.

THERAPEUTIC SIGNIFICANCE:
Deficiency in Enoyl-CoA hydratase is associated with Mitochondrial short-chain enoyl-CoA hydratase 1 deficiency, characterized by brain lesions, neurodegeneration, and metabolic anomalies. The exploration of Enoyl-CoA hydratase's function offers promising avenues for developing treatments for this severe autosomal recessive disorder.

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