AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Malate dehydrogenase, mitochondrial

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better 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.

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 top-notch dedicated system is used to design specialised 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

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.

Looking for more information on this library or underlying technology? Fill out the form below and we'll be in touch with all the details you need.
Thank you! Your submission has been received!
Oops! Something went wrong while submitting the form.
No Spam. Cancel Anytime.