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

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved 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 utilise our cutting-edge, exclusive workflow to develop focused 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

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.