Focused On-demand Library for Malate dehydrogenase, 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.

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.

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

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.

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

P40926

UPID:

MDHM_HUMAN

Alternative names:

Alternative UPACC:

P40926; A8K414; B2RE78; B4DE44; E9PDB2; O43682

Background:

Malate dehydrogenase, mitochondrial, encoded by the gene with the accession number P40926, plays a pivotal role in the citric acid cycle, which is crucial for cellular energy production. This enzyme catalyzes the reversible conversion of malate to oxaloacetate, utilizing NAD+ as a cofactor, a process essential for the metabolic pathway that generates ATP from carbohydrates, fats, and proteins.

Therapeutic significance:

The enzyme's dysfunction is linked to Developmental and Epileptic Encephalopathy 51 (DEE51), a severe neurological disorder characterized by intractable seizures, hypotonia, and profound developmental delays. Understanding the role of Malate dehydrogenase, mitochondrial, could open doors to potential therapeutic strategies for DEE51, offering hope for targeted treatments that could alleviate symptoms or modify the disease course.