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:
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.