Focused On-demand Library for Medium-chain specific acyl-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.

The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by our partner 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.

Our high-tech, dedicated method is applied to construct targeted libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve 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

P11310

UPID:

ACADM_HUMAN

Alternative names:

Medium chain acyl-CoA dehydrogenase

Alternative UPACC:

P11310; Q5T4U4; Q9NYF1

Background:

Medium-chain specific acyl-CoA dehydrogenase (MCAD), encoded by the P11310 gene, plays a pivotal role in mitochondrial fatty acid beta-oxidation, a critical process for energy production from fats. This enzyme specifically targets medium-chain fatty acids, converting them into acetyl-CoA through a series of reactions that involve the removal of hydrogen atoms and the transfer of electrons to the mitochondrial respiratory chain.

Therapeutic significance:

Mutations in the MCAD gene lead to acyl-CoA dehydrogenase medium-chain deficiency, a severe metabolic disorder causing fasting hypoglycemia, hepatic dysfunction, and often fatal encephalopathy in infancy. Understanding the function and regulation of MCAD opens avenues for developing targeted therapies to treat or manage this life-threatening condition.