Focused On-demand Library for Triosephosphate isomerase

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved 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

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance 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:

Methylglyoxal synthase; Triose-phosphate isomerase

Alternative UPACC:

P60174; B7Z5D8; D3DUS9; P00938; Q6FHP9; Q6IS07; Q8WWD0; Q96AG5


Triosephosphate isomerase, also known as Methylglyoxal synthase, plays a pivotal role in glycolysis and gluconeogenesis by catalyzing the interconversion between dihydroxyacetone phosphate and D-glyceraldehyde-3-phosphate. Its efficiency in metabolic processes is unparalleled, and it also contributes to the production of methylglyoxal, a cytotoxic compound that can modify proteins, DNA, and lipids.

Therapeutic significance:

Triosephosphate isomerase deficiency, a multisystem disorder, highlights the enzyme's critical role in human health. This condition underscores the enzyme's potential as a target for therapeutic intervention, aiming to alleviate symptoms related to congenital hemolytic anemia, neuromuscular dysfunction, susceptibility to bacterial infection, and cardiomyopathy.

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.