Explore the Potential with AI-Driven Innovation
This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior activity, selectivity and safety.
The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by our partner Reaxense.
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.
We use our state-of-the-art dedicated workflow for designing focused 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.
Key features that set our library apart include:
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.