Focused On-demand Library for Methylmalonyl-CoA epimerase, mitochondrial

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher activity, selectivity, and safety.

Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed by our partner 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.

We employ our advanced, specialised process to create 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

Q96PE7

UPID:

MCEE_HUMAN

Alternative names:

DL-methylmalonyl-CoA racemase

Alternative UPACC:

Q96PE7; Q53TP1; Q8WW63

Background:

Methylmalonyl-CoA epimerase, mitochondrial, also known as DL-methylmalonyl-CoA racemase, plays a pivotal role in the metabolism of propionyl-CoA, a critical process in amino acid degradation. This enzyme's function is essential for converting methylmalonyl-CoA to its epimer, thus facilitating the breakdown of certain amino acids.

Therapeutic significance:

The enzyme's deficiency, Methylmalonyl-CoA epimerase deficiency, is a rare autosomal recessive disorder that disrupts amino acid metabolism, leading to severe metabolic acidosis and hyperammonemia. Understanding the role of Methylmalonyl-CoA epimerase could open doors to potential therapeutic strategies for treating this life-threatening condition.