Focused On-demand Library for Enoyl-[acyl-carrier-protein] reductase, mitochondrial

Focused On-demand Libraries - Receptor.AI 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.


We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by 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.


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
Q9BV79

UPID:
MECR_HUMAN

ALTERNATIVE NAMES:
2-enoyl thioester reductase; Nuclear receptor-binding factor 1

ALTERNATIVE UPACC:
Q9BV79; B3KT72; Q5SYU0; Q5SYU1; Q5SYU2; Q6IBU9; Q9Y373

BACKGROUND:
The mitochondrial Enoyl-[acyl-carrier-protein] reductase, known for its alternative names 2-enoyl thioester reductase and Nuclear receptor-binding factor 1, is integral to fatty acid synthesis type II in mitochondria. It efficiently processes medium-chain trans-2-enoyl thioesters, contributing significantly to the biosynthesis of lipoic acid. This activity is crucial for maintaining mitochondrial function and protein lipoylation, with a notable impact on Purkinje cells.

THERAPEUTIC SIGNIFICANCE:
Disruptions in the function of this enzyme are associated with severe neurologic conditions such as Dystonia, childhood-onset, with optic atrophy and basal ganglia abnormalities. The exploration of Enoyl-[acyl-carrier-protein] reductase's function offers promising avenues for the development of novel therapeutic interventions for these debilitating diseases.

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