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:
partner
Reaxense
upacc
P60174
UPID:
TPIS_HUMAN
Alternative names:
Methylglyoxal synthase; Triose-phosphate isomerase
Alternative UPACC:
P60174; B7Z5D8; D3DUS9; P00938; Q6FHP9; Q6IS07; Q8WWD0; Q96AG5
Background:
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.