Focused On-demand Library for Methylmalonic aciduria type A protein, 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.

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.

Our top-notch dedicated system is used to design specialised 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.

Our library distinguishes itself through several key aspects:

The Receptor.AI platform integrates all available data about the target protein, including past experiments, literature data, known ligands, structural information and more. This consolidated approach maximises the probability of prioritising highly relevant compounds.
The platform uses sophisticated molecular simulations to identify possible binding sites so that the compounds in the focused library are suitable for discovering allosteric inhibitors and the binders for cryptic pockets.
The platform integrates over 50 highly customisable AI models, which are thoroughly tested and validated on a multitude of commercial drug discovery programs and research projects. It is designed to be efficient, reliable and accurate. All this power is utilised when producing the focused libraries.
In addition to producing the focused libraries, Receptor.AI provides services and end-to-end solutions at every stage of preclinical drug discovery. The pricing model is success-based, which reduces your risks and leverages the mutual benefits of the project's success.

partner

Reaxense

upacc

Q8IVH4

UPID:

MMAA_HUMAN

Alternative names:

Alternative UPACC:

Q8IVH4; B3KX40; Q495G7

Background:

The Methylmalonic aciduria type A protein, mitochondrial, is a pivotal enzyme in vitamin B12 metabolism. It functions as a GTPase, facilitating the transport and transformation of cobalamin into adenosylcobalamin within mitochondria. This protein also acts as a chaperone and protectase for the methylmalonyl-CoA mutase, playing a crucial role in preventing enzyme inactivation and promoting metabolic balance.

Therapeutic significance:

Given its central role in methylmalonate and cobalamin metabolism, mutations affecting this protein lead to Methylmalonic aciduria type cblA. Understanding the role of Methylmalonic aciduria type A protein could open doors to potential therapeutic strategies, offering hope for targeted treatments for affected individuals.