Focused On-demand Library for Dihydrolipoyl dehydrogenase, mitochondrial

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better activity, selectivity, and safety.

We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Our partner Reaxense helps in synthesizing and delivering these compounds.

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 use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize 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

P09622

UPID:

DLDH_HUMAN

Alternative names:

Dihydrolipoamide dehydrogenase; Glycine cleavage system L protein

Alternative UPACC:

P09622; B2R5X0; B4DHG0; B4DT69; Q14131; Q14167; Q59EV8; Q8WTS4

Background:

Dihydrolipoyl dehydrogenase, mitochondrial, also known as dihydrolipoamide dehydrogenase, plays a pivotal role in mitochondrial energy metabolism. It is integral to the glycine cleavage system and acts as an E3 component in multiple alpha-ketoacid dehydrogenase complexes. This protein's activity is crucial for the mitochondrial 2-oxoglutarate dehydrogenase complex, influencing both energy production and histone modification through lysine succinylation.

Therapeutic significance:

Dihydrolipoamide dehydrogenase deficiency, a metabolic disorder resulting from mutations affecting this protein, underscores its critical role in oxidative metabolism. Understanding the role of dihydrolipoyl dehydrogenase, mitochondrial, could open doors to potential therapeutic strategies.