AI-ACCELERATED DRUG DISCOVERY

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

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced 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 our associate Reaxense.

Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.

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

 Fig. 1. The sreening workflow of Receptor.AI

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage activity and selectivity.

Several key aspects differentiate our library:

  • Receptor.AI compiles an all-encompassing dataset on the target protein, including historical experiments, literature data, known ligands, and structural insights, maximising the chances of prioritising the most pertinent compounds.
  • The platform employs state-of-the-art molecular simulations to identify potential binding sites, ensuring the focused library is primed for discovering allosteric inhibitors and binders of concealed pockets.
  • Over 50 customisable AI models, thoroughly evaluated in various drug discovery endeavours and research projects, make Receptor.AI both efficient and accurate. This technology is integral to the development of our focused libraries.
  • In addition to generating focused libraries, Receptor.AI offers a full range of services and solutions for every step of preclinical drug discovery, with a pricing model based on success, thereby reducing risk and promoting joint project success.

partner

Reaxense

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:

The 2-oxoadipate dehydrogenase complex component E1, also known as alpha-ketoadipate dehydrogenase, plays a pivotal role in the catabolism of lysine, hydroxylysine, and tryptophan. This mitochondrial enzyme catalyzes the decarboxylation of 2-oxoadipate to glutaryl-CoA, a critical step in the metabolic pathway. Its activity is essential for the efficient conversion of these amino acids into energy and other metabolites.

Therapeutic significance:

Linked to Charcot-Marie-Tooth disease, axonal, 2Q, and Alpha-aminoadipic and alpha-ketoadipic aciduria, understanding the function of 2-oxoadipate dehydrogenase could pave the way for novel treatments. These conditions, characterized by peripheral nervous system disorders and metabolic anomalies, respectively, highlight the enzyme's clinical relevance.

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