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

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior 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.

In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best docking poses, affinity scores, and activity scores, providing a comprehensive overview.

We use our state-of-the-art dedicated workflow for designing focused 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.

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

P22033

UPID:

MUTA_HUMAN

Alternative names:

Methylmalonyl-CoA isomerase

Alternative UPACC:

P22033; A8K953; Q5SYZ3; Q96B11; Q9UD64

Background:

Methylmalonyl-CoA mutase, mitochondrial, also known as Methylmalonyl-CoA isomerase, plays a pivotal role in the metabolism of certain amino acids and fatty acids. It catalyzes the conversion of methylmalonyl-CoA to succinyl-CoA, a crucial step in the tricarboxylic acid cycle.

Therapeutic significance:

The protein is linked to Methylmalonic aciduria due to methylmalonyl-CoA mutase deficiency, a disorder characterized by lethargy, vomiting, and severe neurological issues. Understanding the role of Methylmalonyl-CoA mutase could open doors to potential therapeutic strategies.