Focused On-demand Library for Malate dehydrogenase, cytoplasmic

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

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:

  • The Receptor.AI platform integrates extensive information about the target protein, such as historical experiments, academic research, known ligands, and structural insights, thereby increasing the likelihood of identifying highly relevant compounds.
  • The platform’s sophisticated molecular simulations are designed to discover potential binding sites, ensuring that our focused library is optimal for the discovery of allosteric inhibitors and binders for cryptic pockets.
  • With over 50 customisable AI models, verified through extensive testing in commercial drug discovery and research, Receptor.AI is efficient, reliable, and precise. These models are essential in the production of our focused libraries.
  • Receptor.AI not only produces focused libraries but also provides full services and solutions at every stage of preclinical drug discovery, with a success-based pricing structure that aligns our interests with the success of your project.







Alternative names:

Aromatic alpha-keto acid reductase; Cytosolic malate dehydrogenase

Alternative UPACC:

P40925; B2R5V5; B4DUN2; B7Z3I7; F5H098; Q6I9V0


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.

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.