AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for 2-oxoglutarate 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.

From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Our collaborator, Reaxense, aids in their synthesis and provision.

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 sreening workflow of Receptor.AI

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost 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

Q02218

UPID:

ODO1_HUMAN

Alternative names:

2-oxoglutarate dehydrogenase, mitochondrial; Alpha-ketoglutarate dehydrogenase; Thiamine diphosphate (ThDP)-dependent 2-oxoglutarate dehydrogenase

Alternative UPACC:

Q02218; B4E2U9; D3DVL0; E9PBM1; Q96DD3; Q9UDX0

Background:

The 2-oxoglutarate dehydrogenase complex component E1, also known as alpha-ketoglutarate dehydrogenase, plays a pivotal role in the Krebs cycle. It catalyzes the decarboxylation of 2-oxoglutarate to succinyl-CoA and CO2, a rate-limiting step essential for the oxidation of fuel molecules. This mitochondrial enzyme, utilizing thiamine diphosphate as a cofactor, is crucial for energy production and carbon skeleton generation.

Therapeutic significance:

Understanding the role of 2-oxoglutarate dehydrogenase complex component E1 could open doors to potential therapeutic strategies.

Looking for more information on this library or underlying technology? Fill out the form below and we'll be in touch with all the details you need.
Thank you! Your submission has been received!
Oops! Something went wrong while submitting the form.