Focused On-demand Library for Isobutyryl-CoA dehydrogenase, mitochondrial

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.

The library includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.

Our top-notch dedicated system is used to design specialised 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

Q9UKU7

UPID:

ACAD8_HUMAN

Alternative names:

Activator-recruited cofactor 42 kDa component; Acyl-CoA dehydrogenase family member 8

Alternative UPACC:

Q9UKU7; B7Z5W4; Q6ZWP6; Q9BUS8

Background:

Isobutyryl-CoA dehydrogenase, mitochondrial, also known as acyl-CoA dehydrogenase family member 8, plays a crucial role in the valine catabolic pathway by converting 2-methylpropanoyl-CoA to (2E)-2-methylpropenoyl-CoA. This enzyme's activity is essential for the proper metabolism of certain amino acids.

Therapeutic significance:

Isobutyryl-CoA dehydrogenase deficiency, a metabolic disorder resulting from mutations affecting this enzyme, leads to symptoms like developmental delay and seizures. Understanding the enzyme's function could pave the way for novel treatments for this condition.