Focused On-demand Library for 2-oxoadipate dehydrogenase complex component E1

Details

Focused On-demand Libraries - Receptor.AI 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.


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.


The library includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal docking poses, affinity scores, and activity scores, providing a comprehensive overview.


We employ our advanced, specialised process to create targeted 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.


Key features that set our library apart include:


  • The Receptor.AI platform integrates extensive information about the target protein, such as historical experiments, academic research, known ligands, and structural insights, thereby increasing the likelihood of identifying highly relevant compounds.

  • The platform’s sophisticated molecular simulations are designed to discover potential binding sites, ensuring that our focused library is optimal for the discovery of allosteric inhibitors and binders for cryptic pockets.

  • With over 50 customisable AI models, verified through extensive testing in commercial drug discovery and research, Receptor.AI is efficient, reliable, and precise. These models are essential in the production of our focused libraries.

  • Receptor.AI not only produces focused libraries but also provides full services and solutions at every stage of preclinical drug discovery, with a success-based pricing structure that aligns our interests with the success of your project.

PARTNER
Receptor.AI
 
UPACC
Q96HY7

UPID:
DHTK1_HUMAN

ALTERNATIVE NAMES:
2-oxoadipate dehydrogenase, mitochondrial; Alpha-ketoadipate dehydrogenase; Dehydrogenase E1 and transketolase domain-containing protein 1; Probable 2-oxoglutarate dehydrogenase E1 component DHKTD1, mitochondrial

ALTERNATIVE UPACC:
Q96HY7; Q68CU5; Q9BUM8; Q9HCE2

BACKGROUND:
2-oxoadipate dehydrogenase, a key mitochondrial enzyme, is integral to amino acid degradation, specifically lysine, hydroxylysine, and tryptophan. It initiates the conversion of 2-oxoadipate into glutaryl-CoA, marking a crucial step in the metabolic breakdown of these amino acids. The enzyme's role is vital for energy production and metabolite synthesis within the cell.

THERAPEUTIC SIGNIFICANCE:
Given its association with diseases such as Charcot-Marie-Tooth disease, axonal, 2Q, and Alpha-aminoadipic and alpha-ketoadipic aciduria, the study of 2-oxoadipate dehydrogenase is crucial. Exploring its function and mechanisms may lead to breakthroughs in treating these genetic and metabolic disorders, underscoring its therapeutic potential.

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