Focused On-demand Library for Malonyl-CoA decarboxylase, 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.

Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.

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

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

O95822

UPID:

DCMC_HUMAN

Alternative names:

Alternative UPACC:

O95822; Q9UNU5; Q9Y3F2

Background:

Malonyl-CoA decarboxylase, mitochondrial, plays a pivotal role in fatty acid biosynthesis and energy metabolism. It catalyzes the conversion of malonyl-CoA to acetyl-CoA, influencing the production of fatty acids with multiple methyl side chains and controlling the metabolic balance between glucose and lipid oxidation in muscle tissues.

Therapeutic significance:

Malonyl-CoA decarboxylase deficiency, an autosomal recessive disease characterized by abdominal pain, chronic constipation, and malonic aciduria, is directly linked to mutations in the gene encoding this enzyme. Understanding the role of Malonyl-CoA decarboxylase could open doors to potential therapeutic strategies for this condition.