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.

From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Our collaborator, Reaxense, aids in their synthesis and provision.

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.

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

Our library stands out due to several important features:

The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.
Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.
Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.
Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's 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.