Explore the Potential with AI-Driven Innovation
Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced 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.
We use our state-of-the-art dedicated workflow for designing focused 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 stands out due to several important features:
partner
Reaxense
upacc
P40925
UPID:
MDHC_HUMAN
Alternative names:
Aromatic alpha-keto acid reductase; Cytosolic malate dehydrogenase
Alternative UPACC:
P40925; B2R5V5; B4DUN2; B7Z3I7; F5H098; Q6I9V0
Background:
Malate dehydrogenase, cytoplasmic, also known as aromatic alpha-keto acid reductase, plays a pivotal role in cellular energy metabolism. It catalyzes the reduction of aromatic alpha-keto acids, utilizing NADH. This enzyme is integral to the malate-aspartate shuttle and the tricarboxylic acid cycle, crucial pathways for mitochondrial NADH production essential for oxidative phosphorylation.
Therapeutic significance:
The protein is linked to Developmental and epileptic encephalopathy 88 (DEE88), a severe autosomal recessive condition characterized by global developmental delay, epilepsy, and progressive microcephaly. Understanding the role of Malate dehydrogenase, cytoplasmic, could open doors to potential therapeutic strategies for DEE88 and related neurological disorders.